1LAMMPS (5 Oct 2016) 2Processor partition = 2 3Lattice spacing in x,y,z = 5.431 5.431 5.431 4Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) 5 1 by 1 by 1 MPI processor grid 6Created 512 atoms 7512 atoms in group Si 81 atoms in group del 9Deleted 1 atoms, new total = 511 10Reading potential file Si.sw with DATE: 2007-06-11 11Neighbor list info ... 12 1 neighbor list requests 13 update every 1 steps, delay 10 steps, check yes 14 max neighbors/atom: 2000, page size: 100000 15 master list distance cutoff = 4.77118 16 ghost atom cutoff = 4.77118 17 binsize = 2.38559, bins = 10 10 10 18Setting up Verlet run ... 19 Unit style : metal 20 Current step : 0 21 Time step : 0.001 22Memory usage per processor = 2.39832 Mbytes 23Step Temp E_pair E_mol TotEng Press 24 0 1802.5039 -2211.666 0 -2092.8401 12351.692 25 10 996.01982 -2158.3093 0 -2092.649 14285.475 26 20 590.09928 -2131.1531 0 -2092.2521 12113.964 27 30 1033.01 -2159.2522 0 -2091.1534 6860.4116 28 40 724.76581 -2137.281 0 -2089.5025 5999.4372 29 50 489.66604 -2120.8082 0 -2088.5281 6403.4234 30 60 960.70653 -2150.7394 0 -2087.407 5687.324 31 70 908.41498 -2145.7665 0 -2085.8813 8220.9655 32 80 796.82286 -2137.1227 0 -2084.5941 11307.153 33 90 1245.9045 -2164.9841 0 -2082.8507 11282.071 34 100 1083.0647 -2152.0805 0 -2080.682 12015.018 35Loop time of 0.257173 on 1 procs for 100 steps with 511 atoms 36 37Performance: 33.596 ns/day, 0.714 hours/ns, 388.843 timesteps/s 3899.5% CPU use with 1 MPI tasks x no OpenMP threads 39 40MPI task timing breakdown: 41Section | min time | avg time | max time |%varavg| %total 42--------------------------------------------------------------- 43Pair | 0.2532 | 0.2532 | 0.2532 | 0.0 | 98.45 44Neigh | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.62 45Comm | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.24 46Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 47Modify | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.55 48Other | | 0.0002913 | | | 0.11 49 50Nlocal: 511 ave 511 max 511 min 51Histogram: 1 0 0 0 0 0 0 0 0 0 52Nghost: 1017 ave 1017 max 1017 min 53Histogram: 1 0 0 0 0 0 0 0 0 0 54Neighs: 0 ave 0 max 0 min 55Histogram: 1 0 0 0 0 0 0 0 0 0 56FullNghs: 13996 ave 13996 max 13996 min 57Histogram: 1 0 0 0 0 0 0 0 0 0 58 59Total # of neighbors = 13996 60Ave neighs/atom = 27.3894 61Neighbor list builds = 2 62Dangerous builds = 0 63WARNING: Resetting reneighboring criteria during PRD (../prd.cpp:216) 64Neighbor list info ... 65 2 neighbor list requests 66 update every 1 steps, delay 0 steps, check yes 67 max neighbors/atom: 2000, page size: 100000 68 master list distance cutoff = 4.77118 69 ghost atom cutoff = 4.77118 70 binsize = 2.38559, bins = 10 10 10 71Setting up cg style minimization ... 72 Unit style : metal 73Memory usage per processor = 5.96082 Mbytes 74Step Temp PotEng c_pe Press v_press 75 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 76 110 1083.0647 -2211.4354 -2211.4354 7410.368 -7410.368 77 114 1083.0647 -2211.6275 -2211.6275 7404.1637 -7404.1637 78Loop time of 0.0325201 on 1 procs for 14 steps with 511 atoms 79 8098.4% CPU use with 1 MPI tasks x no OpenMP threads 81Setting up Verlet run ... 82 Unit style : metal 83 Current step : 100 84 Time step : 0.001 85Memory usage per processor = 5.71082 Mbytes 86Step Temp PotEng c_pe Press v_press 87 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 88Setting up Verlet run ... 89 Unit style : metal 90 Current step : 100 91 Time step : 0.001 92Memory usage per processor = 5.71082 Mbytes 93Step Temp PotEng c_pe Press v_press 94 100 1800 -2152.0805 -2152.0805 16938.978 -16938.978 95 110 1452.5637 -2126.4895 -2126.4895 17036.042 -17036.042 96Loop time of 0.0271358 on 1 procs for 10 steps with 511 atoms 97 9899.5% CPU use with 1 MPI tasks x no OpenMP threads 99Setting up cg style minimization ... 100 Unit style : metal 101Memory usage per processor = 6.83582 Mbytes 102Step Temp PotEng c_pe Press v_press 103 110 1452.5637 -2126.4895 -2126.4895 17036.042 -17036.042 104 120 1452.5637 -2211.3968 -2211.3968 9956.837 -9956.837 105 125 1452.5637 -2211.6352 -2211.6352 9948.3649 -9948.3649 106Loop time of 0.034853 on 1 procs for 15 steps with 511 atoms 107 108100.4% CPU use with 1 MPI tasks x no OpenMP threads 109Setting up Verlet run ... 110 Unit style : metal 111 Current step : 110 112 Time step : 0.001 113Memory usage per processor = 5.71082 Mbytes 114Step Temp PotEng c_pe Press v_press 115 110 1800 -2126.4895 -2126.4895 19422.258 -19422.258 116 120 1711.9489 -2118.2925 -2118.2925 19240.237 -19240.237 117Loop time of 0.027576 on 1 procs for 10 steps with 511 atoms 118 119101.5% CPU use with 1 MPI tasks x no OpenMP threads 120Setting up cg style minimization ... 121 Unit style : metal 122Memory usage per processor = 6.83582 Mbytes 123Step Temp PotEng c_pe Press v_press 124 120 1711.9489 -2118.2925 -2118.2925 19240.237 -19240.237 125 130 1711.9489 -2211.3166 -2211.3166 11727.334 -11727.334 126 135 1711.9489 -2211.6287 -2211.6287 11727.24 -11727.24 127Loop time of 0.0356629 on 1 procs for 15 steps with 511 atoms 128 129100.9% CPU use with 1 MPI tasks x no OpenMP threads 130Setting up Verlet run ... 131 Unit style : metal 132 Current step : 120 133 Time step : 0.001 134Memory usage per processor = 5.71082 Mbytes 135Step Temp PotEng c_pe Press v_press 136 120 1800 -2118.2925 -2118.2925 19844.978 -19844.978 137 130 1815.5485 -2117.2184 -2117.2184 19167.32 -19167.32 138Loop time of 0.0287042 on 1 procs for 10 steps with 511 atoms 139 14097.5% CPU use with 1 MPI tasks x no OpenMP threads 141Setting up cg style minimization ... 142 Unit style : metal 143Memory usage per processor = 6.83582 Mbytes 144Step Temp PotEng c_pe Press v_press 145 130 1815.5485 -2117.2184 -2117.2184 19167.32 -19167.32 146 140 1815.5485 -2211.3653 -2211.3653 12454.016 -12454.016 147 145 1815.5485 -2211.6325 -2211.6325 12436.483 -12436.483 148Loop time of 0.0351331 on 1 procs for 15 steps with 511 atoms 149 150102.5% CPU use with 1 MPI tasks x no OpenMP threads 151Setting up Verlet run ... 152 Unit style : metal 153 Current step : 130 154 Time step : 0.001 155Memory usage per processor = 5.71082 Mbytes 156Step Temp PotEng c_pe Press v_press 157 130 1800 -2117.2184 -2117.2184 19060.532 -19060.532 158 140 1741.161 -2111.5203 -2111.5203 18640.088 -18640.088 159Loop time of 0.028826 on 1 procs for 10 steps with 511 atoms 160 16197.1% CPU use with 1 MPI tasks x no OpenMP threads 162Setting up cg style minimization ... 163 Unit style : metal 164Memory usage per processor = 6.83582 Mbytes 165Step Temp PotEng c_pe Press v_press 166 140 1741.161 -2111.5203 -2111.5203 18640.088 -18640.088 167 150 1741.161 -2211.3384 -2211.3384 11946.356 -11946.356 168 155 1741.161 -2211.6305 -2211.6305 11931.998 -11931.998 169Loop time of 0.0350609 on 1 procs for 15 steps with 511 atoms 170 17199.8% CPU use with 1 MPI tasks x no OpenMP threads 172Setting up Verlet run ... 173 Unit style : metal 174 Current step : 140 175 Time step : 0.001 176Memory usage per processor = 5.71082 Mbytes 177Step Temp PotEng c_pe Press v_press 178 140 1800 -2111.5203 -2111.5203 19044.198 -19044.198 179 150 1778.7851 -2108.4324 -2108.4324 18053.159 -18053.159 180Loop time of 0.02914 on 1 procs for 10 steps with 511 atoms 181 18299.5% CPU use with 1 MPI tasks x no OpenMP threads 183Setting up cg style minimization ... 184 Unit style : metal 185Memory usage per processor = 6.83582 Mbytes 186Step Temp PotEng c_pe Press v_press 187 150 1778.7851 -2108.4324 -2108.4324 18053.159 -18053.159 188 160 1778.7851 -2211.1639 -2211.1639 11356.356 -11356.356 189 167 1778.7851 -2211.7673 -2211.7673 10695.55 -10695.55 190Loop time of 0.0398231 on 1 procs for 17 steps with 511 atoms 191 192100.4% CPU use with 1 MPI tasks x no OpenMP threads 193Setting up Verlet run ... 194 Unit style : metal 195 Current step : 140 196 Time step : 0.001 197Memory usage per processor = 5.71082 Mbytes 198Step Temp PotEng c_pe Press v_press 199 140 1800 -2111.5203 -2111.5203 19044.198 -19044.198 200 150 1745.8362 -2106.377 -2106.377 19074.685 -19074.685 201Loop time of 0.028785 on 1 procs for 10 steps with 511 atoms 202 203100.7% CPU use with 1 MPI tasks x no OpenMP threads 204Setting up cg style minimization ... 205 Unit style : metal 206Memory usage per processor = 6.83582 Mbytes 207Step Temp PotEng c_pe Press v_press 208 150 1745.8362 -2106.377 -2106.377 19074.685 -19074.685 209 160 1745.8362 -2211.3267 -2211.3267 12000.744 -12000.744 210 165 1745.8362 -2211.6275 -2211.6275 11954.413 -11954.413 211Loop time of 0.0345349 on 1 procs for 15 steps with 511 atoms 212 213101.3% CPU use with 1 MPI tasks x no OpenMP threads 214Setting up Verlet run ... 215 Unit style : metal 216 Current step : 150 217 Time step : 0.001 218Memory usage per processor = 5.71082 Mbytes 219Step Temp PotEng c_pe Press v_press 220 150 1800 -2106.377 -2106.377 19446.685 -19446.685 221 160 1797.8926 -2104.7328 -2104.7328 19050.224 -19050.224 222Loop time of 0.0287251 on 1 procs for 10 steps with 511 atoms 223 224100.9% CPU use with 1 MPI tasks x no OpenMP threads 225Setting up cg style minimization ... 226 Unit style : metal 227Memory usage per processor = 6.83582 Mbytes 228Step Temp PotEng c_pe Press v_press 229 160 1797.8926 -2104.7328 -2104.7328 19050.224 -19050.224 230 170 1797.8926 -2211.3148 -2211.3148 12374.702 -12374.702 231 175 1797.8926 -2211.6258 -2211.6258 12316.757 -12316.757 232Loop time of 0.0348899 on 1 procs for 15 steps with 511 atoms 233 234100.3% CPU use with 1 MPI tasks x no OpenMP threads 235Setting up Verlet run ... 236 Unit style : metal 237 Current step : 160 238 Time step : 0.001 239Memory usage per processor = 5.71082 Mbytes 240Step Temp PotEng c_pe Press v_press 241 160 1800 -2104.7328 -2104.7328 19064.698 -19064.698 242 170 1779.4237 -2101.9285 -2101.9285 17827.899 -17827.899 243Loop time of 0.028769 on 1 procs for 10 steps with 511 atoms 244 24597.3% CPU use with 1 MPI tasks x no OpenMP threads 246Setting up cg style minimization ... 247 Unit style : metal 248Memory usage per processor = 6.83582 Mbytes 249Step Temp PotEng c_pe Press v_press 250 170 1779.4237 -2101.9285 -2101.9285 17827.899 -17827.899 251 180 1779.4237 -2212.8268 -2212.8268 8991.5497 -8991.5497 252 186 1779.4237 -2213.288 -2213.288 8839.9612 -8839.9612 253Loop time of 0.0369999 on 1 procs for 16 steps with 511 atoms 254 255100.0% CPU use with 1 MPI tasks x no OpenMP threads 256Setting up Verlet run ... 257 Unit style : metal 258 Current step : 160 259 Time step : 0.001 260Memory usage per processor = 5.71082 Mbytes 261Step Temp PotEng c_pe Press v_press 262 160 1800 -2104.7328 -2104.7328 19064.698 -19064.698 263 170 1825.6056 -2105.0225 -2105.0225 17874.353 -17874.353 264Loop time of 0.028625 on 1 procs for 10 steps with 511 atoms 265 26697.8% CPU use with 1 MPI tasks x no OpenMP threads 267Setting up cg style minimization ... 268 Unit style : metal 269Memory usage per processor = 6.83582 Mbytes 270Step Temp PotEng c_pe Press v_press 271 170 1825.6056 -2105.0225 -2105.0225 17874.353 -17874.353 272 180 1825.6056 -2211.4336 -2211.4336 10868.159 -10868.159 273 190 1825.6056 -2213.0286 -2213.0286 9175.051 -9175.051 274 194 1825.6056 -2213.3066 -2213.3066 9157.975 -9157.975 275Loop time of 0.0537059 on 1 procs for 24 steps with 511 atoms 276 27798.7% CPU use with 1 MPI tasks x no OpenMP threads 278Setting up Verlet run ... 279 Unit style : metal 280 Current step : 160 281 Time step : 0.001 282Memory usage per processor = 5.71082 Mbytes 283Step Temp PotEng c_pe Press v_press 284 160 1800 -2104.7328 -2104.7328 19064.698 -19064.698 285 170 1726.024 -2098.545 -2098.545 18139.746 -18139.746 286Loop time of 0.0286901 on 1 procs for 10 steps with 511 atoms 287 288101.1% CPU use with 1 MPI tasks x no OpenMP threads 289Setting up cg style minimization ... 290 Unit style : metal 291Memory usage per processor = 6.83582 Mbytes 292Step Temp PotEng c_pe Press v_press 293 170 1726.024 -2098.545 -2098.545 18139.746 -18139.746 294 180 1726.024 -2212.1779 -2212.1779 8746.1283 -8746.1283 295 187 1726.024 -2213.3034 -2213.3034 8466.592 -8466.592 296Loop time of 0.0381069 on 1 procs for 17 steps with 511 atoms 297 29899.7% CPU use with 1 MPI tasks x no OpenMP threads 299Setting up Verlet run ... 300 Unit style : metal 301 Current step : 160 302 Time step : 0.001 303Memory usage per processor = 5.71082 Mbytes 304Step Temp PotEng c_pe Press v_press 305 160 1800 -2104.7328 -2104.7328 19064.698 -19064.698 306 170 1783.7103 -2102.3428 -2102.3428 18183.375 -18183.375 307Loop time of 0.0290329 on 1 procs for 10 steps with 511 atoms 308 30999.9% CPU use with 1 MPI tasks x no OpenMP threads 310Setting up cg style minimization ... 311 Unit style : metal 312Memory usage per processor = 6.83582 Mbytes 313Step Temp PotEng c_pe Press v_press 314 170 1783.7103 -2102.3428 -2102.3428 18183.375 -18183.375 315 180 1783.7103 -2211.2859 -2211.2859 12246.858 -12246.858 316 185 1783.7103 -2211.6258 -2211.6258 12222.36 -12222.36 317Loop time of 0.035166 on 1 procs for 15 steps with 511 atoms 318 31999.5% CPU use with 1 MPI tasks x no OpenMP threads 320Setting up Verlet run ... 321 Unit style : metal 322 Current step : 170 323 Time step : 0.001 324Memory usage per processor = 5.71082 Mbytes 325Step Temp PotEng c_pe Press v_press 326 170 1800 -2102.3428 -2102.3428 18295.254 -18295.254 327 180 1803.1076 -2101.2582 -2101.2582 17350.035 -17350.035 328Loop time of 0.0291839 on 1 procs for 10 steps with 511 atoms 329 33099.4% CPU use with 1 MPI tasks x no OpenMP threads 331Setting up cg style minimization ... 332 Unit style : metal 333Memory usage per processor = 6.83582 Mbytes 334Step Temp PotEng c_pe Press v_press 335 180 1803.1076 -2101.2582 -2101.2582 17350.035 -17350.035 336 190 1803.1076 -2212.1498 -2212.1498 9305.4908 -9305.4908 337 197 1803.1076 -2213.2979 -2213.2979 9000.2238 -9000.2238 338Loop time of 0.0393729 on 1 procs for 17 steps with 511 atoms 339 340101.6% CPU use with 1 MPI tasks x no OpenMP threads 341Setting up Verlet run ... 342 Unit style : metal 343 Current step : 170 344 Time step : 0.001 345Memory usage per processor = 5.71082 Mbytes 346Step Temp PotEng c_pe Press v_press 347 170 1800 -2102.3428 -2102.3428 18295.254 -18295.254 348 180 1833.3788 -2103.3293 -2103.3293 17800.416 -17800.416 349Loop time of 0.0290098 on 1 procs for 10 steps with 511 atoms 350 351100.0% CPU use with 1 MPI tasks x no OpenMP threads 352Setting up cg style minimization ... 353 Unit style : metal 354Memory usage per processor = 6.83582 Mbytes 355Step Temp PotEng c_pe Press v_press 356 180 1833.3788 -2103.3293 -2103.3293 17800.416 -17800.416 357 190 1833.3788 -2211.2378 -2211.2378 12579.47 -12579.47 358 196 1833.3788 -2211.6362 -2211.6362 12560.464 -12560.464 359Loop time of 0.0356281 on 1 procs for 16 steps with 511 atoms 360 361101.0% CPU use with 1 MPI tasks x no OpenMP threads 362Setting up Verlet run ... 363 Unit style : metal 364 Current step : 180 365 Time step : 0.001 366Memory usage per processor = 5.71082 Mbytes 367Step Temp PotEng c_pe Press v_press 368 180 1800 -2103.3293 -2103.3293 17571.168 -17571.168 369 190 1759.5465 -2099.509 -2099.509 16791.931 -16791.931 370Loop time of 0.0292492 on 1 procs for 10 steps with 511 atoms 371 37299.1% CPU use with 1 MPI tasks x no OpenMP threads 373Setting up cg style minimization ... 374 Unit style : metal 375Memory usage per processor = 6.83582 Mbytes 376Step Temp PotEng c_pe Press v_press 377 190 1759.5465 -2099.509 -2099.509 16791.931 -16791.931 378 200 1759.5465 -2211.241 -2211.241 12048.423 -12048.423 379 206 1759.5465 -2211.6368 -2211.6368 12059.931 -12059.931 380Loop time of 0.0360069 on 1 procs for 16 steps with 511 atoms 381 382100.0% CPU use with 1 MPI tasks x no OpenMP threads 383Setting up Verlet run ... 384 Unit style : metal 385 Current step : 190 386 Time step : 0.001 387Memory usage per processor = 5.71082 Mbytes 388Step Temp PotEng c_pe Press v_press 389 190 1800 -2099.509 -2099.509 17069.768 -17069.768 390 200 1778.9865 -2097.004 -2097.004 17039.939 -17039.939 391Loop time of 0.029669 on 1 procs for 10 steps with 511 atoms 392 393101.1% CPU use with 1 MPI tasks x no OpenMP threads 394Setting up cg style minimization ... 395 Unit style : metal 396Memory usage per processor = 6.83582 Mbytes 397Step Temp PotEng c_pe Press v_press 398 200 1778.9865 -2097.004 -2097.004 17039.939 -17039.939 399 218 1778.9865 -2211.6397 -2211.6397 12208.569 -12208.569 400Loop time of 0.04019 on 1 procs for 18 steps with 511 atoms 401 40299.5% CPU use with 1 MPI tasks x no OpenMP threads 403Setting up Verlet run ... 404 Unit style : metal 405 Current step : 100 406 Time step : 0.001 407Memory usage per processor = 5.71082 Mbytes 408Step Temp PotEng c_pe Press v_press 409 100 1778.9865 -2097.004 -2097.004 17039.939 -17039.939 410 110 1805.1812 -2097.6134 -2097.6134 15701.93 -15701.93 411 120 1720.585 -2090.9412 -2090.9412 14027.547 -14027.547 412 130 1595.2461 -2081.5746 -2081.5746 12554.65 -12554.65 413 140 1587.3253 -2079.8181 -2079.8181 11589.749 -11589.749 414 150 1628.7863 -2081.097 -2081.097 11367.337 -11367.337 415 160 1663.0533 -2081.7432 -2081.7432 12591.484 -12591.484 416 170 1753.2722 -2085.9672 -2085.9672 13984.029 -13984.029 417 180 1872.8115 -2092.0978 -2092.0978 14406.259 -14406.259 418 190 1839.5274 -2088.2827 -2088.2827 15688.422 -15688.422 419 200 1811.0276 -2084.9834 -2084.9834 16266.518 -16266.518 420Loop time of 0.301103 on 1 procs for 100 steps with 511 atoms 421 422100.0% CPU use with 1 MPI tasks x no OpenMP threads 423Setting up cg style minimization ... 424 Unit style : metal 425Memory usage per processor = 6.83582 Mbytes 426Step Temp PotEng c_pe Press v_press 427 200 1811.0276 -2084.9834 -2084.9834 16266.518 -16266.518 428 222 1811.0276 -2213.3026 -2213.3026 9058.9837 -9058.9837 429Loop time of 0.051234 on 1 procs for 22 steps with 511 atoms 430 43199.5% CPU use with 1 MPI tasks x no OpenMP threads 432Setting up Verlet run ... 433 Unit style : metal 434 Current step : 200 435 Time step : 0.001 436Memory usage per processor = 5.71082 Mbytes 437Step Temp PotEng c_pe Press v_press 438 200 1811.0276 -2083.942 -2083.942 15349.505 -15349.505 439 210 1948.8997 -2091.6981 -2091.6981 15355.745 -15355.745 440 220 1908.21 -2087.8365 -2087.8365 14410.217 -14410.217 441 230 1800.7963 -2079.8053 -2079.8053 12782.649 -12782.649 442 240 1795.3904 -2078.5778 -2078.5778 10858.211 -10858.211 443 250 1714.9836 -2072.4012 -2072.4012 10615.701 -10615.701 444 260 1621.4208 -2065.3117 -2065.3117 9790.3528 -9790.3528 445 270 1737.5555 -2071.8856 -2071.8856 9946.5489 -9946.5489 446 280 1907.5962 -2081.8615 -2081.8615 12017.786 -12017.786 447 290 1865.2516 -2077.9155 -2077.9155 14698.942 -14698.942 448 300 1918.5042 -2080.4408 -2080.4408 16496.591 -16496.591 449Loop time of 0.304415 on 1 procs for 100 steps with 511 atoms 450 451100.2% CPU use with 1 MPI tasks x no OpenMP threads 452Setting up cg style minimization ... 453 Unit style : metal 454Memory usage per processor = 6.83582 Mbytes 455Step Temp PotEng c_pe Press v_press 456 300 1918.5042 -2080.4408 -2080.4408 16496.591 -16496.591 457 317 1918.5042 -2213.2989 -2213.2989 9792.8227 -9792.8227 458Loop time of 0.0390389 on 1 procs for 17 steps with 511 atoms 459 46099.9% CPU use with 1 MPI tasks x no OpenMP threads 461Setting up Verlet run ... 462 Unit style : metal 463 Current step : 300 464 Time step : 0.001 465Memory usage per processor = 5.71082 Mbytes 466Step Temp PotEng c_pe Press v_press 467 300 1918.5042 -2076.3958 -2076.3958 15066.689 -15066.689 468 310 2159.8316 -2091.5 -2091.5 14882.274 -14882.274 469 320 1929.7822 -2075.9532 -2075.9532 15757.217 -15757.217 470 330 1883.6544 -2072.8139 -2072.8139 13227.85 -13227.85 471 340 1929.0044 -2075.8536 -2075.8536 10161.1 -10161.1 472 350 1646.6451 -2057.356 -2057.356 9867.9277 -9867.9277 473 360 1619.7509 -2055.5626 -2055.5626 9788.498 -9788.498 474 370 1907.5048 -2074.3539 -2074.3539 9826.4163 -9826.4163 475 380 1883.4238 -2072.6091 -2072.6091 12697.866 -12697.866 476 390 1992.8117 -2079.8259 -2079.8259 15986.471 -15986.471 477 400 2264.0992 -2098.095 -2098.095 16655.674 -16655.674 478Loop time of 0.305666 on 1 procs for 100 steps with 511 atoms 479 48099.8% CPU use with 1 MPI tasks x no OpenMP threads 481Setting up cg style minimization ... 482 Unit style : metal 483Memory usage per processor = 6.83582 Mbytes 484Step Temp PotEng c_pe Press v_press 485 400 2264.0992 -2098.095 -2098.095 16655.674 -16655.674 486 416 2264.0992 -2213.3016 -2213.3016 12167.77 -12167.77 487Loop time of 0.0393279 on 1 procs for 16 steps with 511 atoms 488 48999.2% CPU use with 1 MPI tasks x no OpenMP threads 490Setting up Verlet run ... 491 Unit style : metal 492 Current step : 400 493 Time step : 0.001 494Memory usage per processor = 5.71082 Mbytes 495Step Temp PotEng c_pe Press v_press 496 400 2264.0992 -2098.095 -2098.095 16655.674 -16655.674 497Setting up Verlet run ... 498 Unit style : metal 499 Current step : 400 500 Time step : 0.001 501Memory usage per processor = 5.71082 Mbytes 502Step Temp PotEng c_pe Press v_press 503 400 1800 -2081.8654 -2081.8654 15093.016 -15093.016 504 410 1879.1926 -2087.6556 -2087.6556 15081.291 -15081.291 505Loop time of 0.0298791 on 1 procs for 10 steps with 511 atoms 506 507100.4% CPU use with 1 MPI tasks x no OpenMP threads 508Setting up cg style minimization ... 509 Unit style : metal 510Memory usage per processor = 6.83582 Mbytes 511Step Temp PotEng c_pe Press v_press 512 410 1879.1926 -2087.6556 -2087.6556 15081.291 -15081.291 513 426 1879.1926 -2213.2906 -2213.2906 9527.4124 -9527.4124 514Loop time of 0.037704 on 1 procs for 16 steps with 511 atoms 515 516100.8% CPU use with 1 MPI tasks x no OpenMP threads 517Setting up Verlet run ... 518 Unit style : metal 519 Current step : 410 520 Time step : 0.001 521Memory usage per processor = 5.71082 Mbytes 522Step Temp PotEng c_pe Press v_press 523 410 1800 -2087.6556 -2087.6556 14537.39 -14537.39 524 420 1821.2212 -2089.646 -2089.646 14613.827 -14613.827 525Loop time of 0.029912 on 1 procs for 10 steps with 511 atoms 526 527100.3% CPU use with 1 MPI tasks x no OpenMP threads 528Setting up cg style minimization ... 529 Unit style : metal 530Memory usage per processor = 6.83582 Mbytes 531Step Temp PotEng c_pe Press v_press 532 420 1821.2212 -2089.646 -2089.646 14613.827 -14613.827 533 437 1821.2212 -2213.3054 -2213.3054 9123.2394 -9123.2394 534Loop time of 0.041213 on 1 procs for 17 steps with 511 atoms 535 53699.5% CPU use with 1 MPI tasks x no OpenMP threads 537Setting up Verlet run ... 538 Unit style : metal 539 Current step : 420 540 Time step : 0.001 541Memory usage per processor = 5.71082 Mbytes 542Step Temp PotEng c_pe Press v_press 543 420 1800 -2089.646 -2089.646 14468.079 -14468.079 544 430 1791.9108 -2089.706 -2089.706 13995.031 -13995.031 545Loop time of 0.0296931 on 1 procs for 10 steps with 511 atoms 546 547101.0% CPU use with 1 MPI tasks x no OpenMP threads 548Setting up cg style minimization ... 549 Unit style : metal 550Memory usage per processor = 6.83582 Mbytes 551Step Temp PotEng c_pe Press v_press 552 430 1791.9108 -2089.706 -2089.706 13995.031 -13995.031 553 447 1791.9108 -2213.3062 -2213.3062 8922.7641 -8922.7641 554Loop time of 0.0413449 on 1 procs for 17 steps with 511 atoms 555 556101.6% CPU use with 1 MPI tasks x no OpenMP threads 557Setting up Verlet run ... 558 Unit style : metal 559 Current step : 430 560 Time step : 0.001 561Memory usage per processor = 5.71082 Mbytes 562Step Temp PotEng c_pe Press v_press 563 430 1800 -2089.706 -2089.706 14050.588 -14050.588 564 440 1807.8578 -2090.8261 -2090.8261 13053.307 -13053.307 565Loop time of 0.0299199 on 1 procs for 10 steps with 511 atoms 566 567100.3% CPU use with 1 MPI tasks x no OpenMP threads 568Setting up cg style minimization ... 569 Unit style : metal 570Memory usage per processor = 6.83582 Mbytes 571Step Temp PotEng c_pe Press v_press 572 440 1807.8578 -2090.8261 -2090.8261 13053.307 -13053.307 573 457 1807.8578 -2213.2978 -2213.2978 9031.3421 -9031.3421 574Loop time of 0.0384879 on 1 procs for 17 steps with 511 atoms 575 576101.3% CPU use with 1 MPI tasks x no OpenMP threads 577Setting up Verlet run ... 578 Unit style : metal 579 Current step : 440 580 Time step : 0.001 581Memory usage per processor = 5.71082 Mbytes 582Step Temp PotEng c_pe Press v_press 583 440 1800 -2090.8261 -2090.8261 12999.34 -12999.34 584 450 1839.9584 -2094.0909 -2094.0909 13538.812 -13538.812 585Loop time of 0.0296381 on 1 procs for 10 steps with 511 atoms 586 587101.2% CPU use with 1 MPI tasks x no OpenMP threads 588Setting up cg style minimization ... 589 Unit style : metal 590Memory usage per processor = 6.83582 Mbytes 591Step Temp PotEng c_pe Press v_press 592 450 1839.9584 -2094.0909 -2094.0909 13538.812 -13538.812 593 467 1839.9584 -2213.3021 -2213.3021 9251.0363 -9251.0363 594Loop time of 0.0382771 on 1 procs for 17 steps with 511 atoms 595 59699.3% CPU use with 1 MPI tasks x no OpenMP threads 597Setting up Verlet run ... 598 Unit style : metal 599 Current step : 450 600 Time step : 0.001 601Memory usage per processor = 5.71082 Mbytes 602Step Temp PotEng c_pe Press v_press 603 450 1800 -2094.0909 -2094.0909 13264.374 -13264.374 604 460 1733.4664 -2090.315 -2090.315 13262.413 -13262.413 605Loop time of 0.0300879 on 1 procs for 10 steps with 511 atoms 606 60799.7% CPU use with 1 MPI tasks x no OpenMP threads 608Setting up cg style minimization ... 609 Unit style : metal 610Memory usage per processor = 6.83582 Mbytes 611Step Temp PotEng c_pe Press v_press 612 460 1733.4664 -2090.315 -2090.315 13262.413 -13262.413 613 477 1733.4664 -2213.3009 -2213.3009 8522.6774 -8522.6774 614Loop time of 0.0384879 on 1 procs for 17 steps with 511 atoms 615 61698.7% CPU use with 1 MPI tasks x no OpenMP threads 617Setting up Verlet run ... 618 Unit style : metal 619 Current step : 460 620 Time step : 0.001 621Memory usage per processor = 5.71082 Mbytes 622Step Temp PotEng c_pe Press v_press 623 460 1800 -2090.315 -2090.315 13719.371 -13719.371 624 470 1771.399 -2089.0246 -2089.0246 13080.483 -13080.483 625Loop time of 0.029808 on 1 procs for 10 steps with 511 atoms 626 62797.3% CPU use with 1 MPI tasks x no OpenMP threads 628Setting up cg style minimization ... 629 Unit style : metal 630Memory usage per processor = 6.83582 Mbytes 631Step Temp PotEng c_pe Press v_press 632 470 1771.399 -2089.0246 -2089.0246 13080.483 -13080.483 633 488 1771.399 -2213.3103 -2213.3103 8783.9497 -8783.9497 634Loop time of 0.0413339 on 1 procs for 18 steps with 511 atoms 635 63699.2% CPU use with 1 MPI tasks x no OpenMP threads 637Setting up Verlet run ... 638 Unit style : metal 639 Current step : 470 640 Time step : 0.001 641Memory usage per processor = 5.71082 Mbytes 642Step Temp PotEng c_pe Press v_press 643 470 1800 -2089.0246 -2089.0246 13276.916 -13276.916 644 480 1798.784 -2089.5446 -2089.5446 13724.405 -13724.405 645Loop time of 0.0302031 on 1 procs for 10 steps with 511 atoms 646 64799.3% CPU use with 1 MPI tasks x no OpenMP threads 648Setting up cg style minimization ... 649 Unit style : metal 650Memory usage per processor = 6.83582 Mbytes 651Step Temp PotEng c_pe Press v_press 652 480 1798.784 -2089.5446 -2089.5446 13724.405 -13724.405 653 498 1798.784 -2213.3021 -2213.3021 8968.5301 -8968.5301 654Loop time of 0.0403142 on 1 procs for 18 steps with 511 atoms 655 65699.2% CPU use with 1 MPI tasks x no OpenMP threads 657Setting up Verlet run ... 658 Unit style : metal 659 Current step : 480 660 Time step : 0.001 661Memory usage per processor = 5.71082 Mbytes 662Step Temp PotEng c_pe Press v_press 663 480 1800 -2089.5446 -2089.5446 13732.757 -13732.757 664 490 1712.0746 -2084.2927 -2084.2927 14516.902 -14516.902 665Loop time of 0.0302448 on 1 procs for 10 steps with 511 atoms 666 667102.5% CPU use with 1 MPI tasks x no OpenMP threads 668Setting up cg style minimization ... 669 Unit style : metal 670Memory usage per processor = 6.83582 Mbytes 671Step Temp PotEng c_pe Press v_press 672 490 1712.0746 -2084.2927 -2084.2927 14516.902 -14516.902 673 507 1712.0746 -2213.3053 -2213.3053 8376.0454 -8376.0454 674Loop time of 0.0399039 on 1 procs for 17 steps with 511 atoms 675 676100.2% CPU use with 1 MPI tasks x no OpenMP threads 677Setting up Verlet run ... 678 Unit style : metal 679 Current step : 490 680 Time step : 0.001 681Memory usage per processor = 5.71082 Mbytes 682Step Temp PotEng c_pe Press v_press 683 490 1800 -2084.2927 -2084.2927 15120.779 -15120.779 684 500 1816.2553 -2085.8962 -2085.8962 15524.541 -15524.541 685Loop time of 0.029748 on 1 procs for 10 steps with 511 atoms 686 687100.8% CPU use with 1 MPI tasks x no OpenMP threads 688Setting up cg style minimization ... 689 Unit style : metal 690Memory usage per processor = 6.83582 Mbytes 691Step Temp PotEng c_pe Press v_press 692 500 1816.2553 -2085.8962 -2085.8962 15524.541 -15524.541 693 520 1816.2553 -2213.3106 -2213.3106 9090.5812 -9090.5812 694Loop time of 0.0470421 on 1 procs for 20 steps with 511 atoms 695 69699.9% CPU use with 1 MPI tasks x no OpenMP threads 697Setting up Verlet run ... 698 Unit style : metal 699 Current step : 400 700 Time step : 0.001 701Memory usage per processor = 5.71082 Mbytes 702Step Temp PotEng c_pe Press v_press 703 400 1816.2553 -2085.8962 -2085.8962 15524.541 -15524.541 704 410 1871.2003 -2090.0973 -2090.0973 15313.904 -15313.904 705 420 1842.1889 -2088.8455 -2088.8455 14403.126 -14403.126 706 430 1773.8276 -2085.0354 -2085.0354 13759.122 -13759.122 707 440 1720.8183 -2082.1761 -2082.1761 12221.302 -12221.302 708 450 1742.8829 -2084.1773 -2084.1773 11761.212 -11761.212 709 460 1743.6057 -2084.6912 -2084.6912 12479.248 -12479.248 710 470 1761.0245 -2086.2489 -2086.2489 12232.376 -12232.376 711 480 1725.413 -2084.2382 -2084.2382 12726.621 -12726.621 712 490 1758.2673 -2086.6737 -2086.6737 12984.146 -12984.146 713 500 1788.9464 -2088.9106 -2088.9106 14164.801 -14164.801 714Loop time of 0.300859 on 1 procs for 100 steps with 511 atoms 715 71699.7% CPU use with 1 MPI tasks x no OpenMP threads 717Setting up cg style minimization ... 718 Unit style : metal 719Memory usage per processor = 6.83582 Mbytes 720Step Temp PotEng c_pe Press v_press 721 500 1788.9464 -2088.9106 -2088.9106 14164.801 -14164.801 722 517 1788.9464 -2213.3114 -2213.3114 8897.6842 -8897.6842 723Loop time of 0.0410898 on 1 procs for 17 steps with 511 atoms 724 72599.8% CPU use with 1 MPI tasks x no OpenMP threads 726Setting up Verlet run ... 727 Unit style : metal 728 Current step : 500 729 Time step : 0.001 730Memory usage per processor = 5.71082 Mbytes 731Step Temp PotEng c_pe Press v_press 732 500 1788.9464 -2088.9106 -2088.9106 14164.801 -14164.801 733 510 1786.8941 -2088.9709 -2088.9709 14696.031 -14696.031 734 520 1807.3884 -2090.5213 -2090.5213 14732.077 -14732.077 735 530 1755.7924 -2087.295 -2087.295 14737.726 -14737.726 736 540 1780.9811 -2089.1158 -2089.1158 14243.615 -14243.615 737 550 1755.8326 -2087.5643 -2087.5643 13963.668 -13963.668 738 560 1761.0652 -2087.9798 -2087.9798 13366.594 -13366.594 739 570 1721.6288 -2085.3849 -2085.3849 12350.56 -12350.56 740 580 1690.3688 -2083.2326 -2083.2326 11641.517 -11641.517 741 590 1718.0728 -2084.8435 -2084.8435 12667.905 -12667.905 742 600 1737.8996 -2085.8105 -2085.8105 12833.582 -12833.582 743Loop time of 0.302394 on 1 procs for 100 steps with 511 atoms 744 74599.9% CPU use with 1 MPI tasks x no OpenMP threads 746Setting up cg style minimization ... 747 Unit style : metal 748Memory usage per processor = 6.83582 Mbytes 749Step Temp PotEng c_pe Press v_press 750 600 1737.8996 -2085.8105 -2085.8105 12833.582 -12833.582 751 617 1737.8996 -2213.3014 -2213.3014 8554.0583 -8554.0583 752Loop time of 0.0421128 on 1 procs for 17 steps with 511 atoms 753 754102.1% CPU use with 1 MPI tasks x no OpenMP threads 755Setting up Verlet run ... 756 Unit style : metal 757 Current step : 600 758 Time step : 0.001 759Memory usage per processor = 5.71082 Mbytes 760Step Temp PotEng c_pe Press v_press 761 600 1737.8996 -2085.8105 -2085.8105 12833.582 -12833.582 762Setting up Verlet run ... 763 Unit style : metal 764 Current step : 600 765 Time step : 0.001 766Memory usage per processor = 5.71082 Mbytes 767Step Temp PotEng c_pe Press v_press 768 600 1800 -2085.8105 -2085.8105 13260.091 -13260.091 769 610 1895.6408 -2091.7496 -2091.7496 12358.429 -12358.429 770Loop time of 0.0293601 on 1 procs for 10 steps with 511 atoms 771 77298.8% CPU use with 1 MPI tasks x no OpenMP threads 773Setting up cg style minimization ... 774 Unit style : metal 775Memory usage per processor = 6.83582 Mbytes 776Step Temp PotEng c_pe Press v_press 777 610 1895.6408 -2091.7496 -2091.7496 12358.429 -12358.429 778 626 1895.6408 -2213.2882 -2213.2882 9633.1394 -9633.1394 779Loop time of 0.0384111 on 1 procs for 16 steps with 511 atoms 780 781101.5% CPU use with 1 MPI tasks x no OpenMP threads 782Setting up Verlet run ... 783 Unit style : metal 784 Current step : 610 785 Time step : 0.001 786Memory usage per processor = 5.71082 Mbytes 787Step Temp PotEng c_pe Press v_press 788 610 1800 -2091.7496 -2091.7496 11701.562 -11701.562 789 620 1730.1286 -2086.8047 -2086.8047 11820.584 -11820.584 790Loop time of 0.0297949 on 1 procs for 10 steps with 511 atoms 791 792100.7% CPU use with 1 MPI tasks x no OpenMP threads 793Setting up cg style minimization ... 794 Unit style : metal 795Memory usage per processor = 6.83582 Mbytes 796Step Temp PotEng c_pe Press v_press 797 620 1730.1286 -2086.8047 -2086.8047 11820.584 -11820.584 798 637 1730.1286 -2213.3035 -2213.3035 8496.2859 -8496.2859 799Loop time of 0.0399041 on 1 procs for 17 steps with 511 atoms 800 801100.2% CPU use with 1 MPI tasks x no OpenMP threads 802Setting up Verlet run ... 803 Unit style : metal 804 Current step : 620 805 Time step : 0.001 806Memory usage per processor = 5.71082 Mbytes 807Step Temp PotEng c_pe Press v_press 808 620 1800 -2086.8047 -2086.8047 12300.466 -12300.466 809 630 1760.6259 -2083.819 -2083.819 12249.078 -12249.078 810Loop time of 0.029741 on 1 procs for 10 steps with 511 atoms 811 812100.9% CPU use with 1 MPI tasks x no OpenMP threads 813Setting up cg style minimization ... 814 Unit style : metal 815Memory usage per processor = 6.83582 Mbytes 816Step Temp PotEng c_pe Press v_press 817 630 1760.6259 -2083.819 -2083.819 12249.078 -12249.078 818 647 1760.6259 -2213.3035 -2213.3035 8709.1112 -8709.1112 819Loop time of 0.041271 on 1 procs for 17 steps with 511 atoms 820 821101.8% CPU use with 1 MPI tasks x no OpenMP threads 822Setting up Verlet run ... 823 Unit style : metal 824 Current step : 630 825 Time step : 0.001 826Memory usage per processor = 5.71082 Mbytes 827Step Temp PotEng c_pe Press v_press 828 630 1800 -2083.819 -2083.819 12519.502 -12519.502 829 640 1757.9717 -2080.6139 -2080.6139 13763.175 -13763.175 830Loop time of 0.029587 on 1 procs for 10 steps with 511 atoms 831 83298.0% CPU use with 1 MPI tasks x no OpenMP threads 833Setting up cg style minimization ... 834 Unit style : metal 835Memory usage per processor = 6.83582 Mbytes 836Step Temp PotEng c_pe Press v_press 837 640 1757.9717 -2080.6139 -2080.6139 13763.175 -13763.175 838 657 1757.9717 -2213.3073 -2213.3073 8689.2913 -8689.2913 839Loop time of 0.0388591 on 1 procs for 17 steps with 511 atoms 840 841100.3% CPU use with 1 MPI tasks x no OpenMP threads 842Setting up Verlet run ... 843 Unit style : metal 844 Current step : 640 845 Time step : 0.001 846Memory usage per processor = 5.71082 Mbytes 847Step Temp PotEng c_pe Press v_press 848 640 1800 -2080.6139 -2080.6139 14051.829 -14051.829 849 650 1831.014 -2082.2042 -2082.2042 13261.06 -13261.06 850Loop time of 0.029449 on 1 procs for 10 steps with 511 atoms 851 85298.5% CPU use with 1 MPI tasks x no OpenMP threads 853Setting up cg style minimization ... 854 Unit style : metal 855Memory usage per processor = 6.83582 Mbytes 856Step Temp PotEng c_pe Press v_press 857 650 1831.014 -2082.2042 -2082.2042 13261.06 -13261.06 858 667 1831.014 -2213.3005 -2213.3005 9192.04 -9192.04 859Loop time of 0.0410659 on 1 procs for 17 steps with 511 atoms 860 86197.4% CPU use with 1 MPI tasks x no OpenMP threads 862Setting up Verlet run ... 863 Unit style : metal 864 Current step : 650 865 Time step : 0.001 866Memory usage per processor = 5.71082 Mbytes 867Step Temp PotEng c_pe Press v_press 868 650 1800 -2082.2042 -2082.2042 13048.054 -13048.054 869 660 1813.0539 -2082.6065 -2082.6065 13315.479 -13315.479 870Loop time of 0.0297179 on 1 procs for 10 steps with 511 atoms 871 872100.9% CPU use with 1 MPI tasks x no OpenMP threads 873Setting up cg style minimization ... 874 Unit style : metal 875Memory usage per processor = 6.83582 Mbytes 876Step Temp PotEng c_pe Press v_press 877 660 1813.0539 -2082.6065 -2082.6065 13315.479 -13315.479 878 677 1813.0539 -2213.3055 -2213.3055 9063.6417 -9063.6417 879Loop time of 0.0398941 on 1 procs for 17 steps with 511 atoms 880 881100.3% CPU use with 1 MPI tasks x no OpenMP threads 882Setting up Verlet run ... 883 Unit style : metal 884 Current step : 660 885 Time step : 0.001 886Memory usage per processor = 5.71082 Mbytes 887Step Temp PotEng c_pe Press v_press 888 660 1800 -2082.6065 -2082.6065 13225.824 -13225.824 889 670 1783.5872 -2081.0535 -2081.0535 12734.306 -12734.306 890Loop time of 0.0301201 on 1 procs for 10 steps with 511 atoms 891 89299.6% CPU use with 1 MPI tasks x no OpenMP threads 893Setting up cg style minimization ... 894 Unit style : metal 895Memory usage per processor = 6.83582 Mbytes 896Step Temp PotEng c_pe Press v_press 897 670 1783.5872 -2081.0535 -2081.0535 12734.306 -12734.306 898 688 1783.5872 -2213.316 -2213.316 8866.3251 -8866.3251 899Loop time of 0.0422771 on 1 procs for 18 steps with 511 atoms 900 90199.3% CPU use with 1 MPI tasks x no OpenMP threads 902Setting up Verlet run ... 903 Unit style : metal 904 Current step : 670 905 Time step : 0.001 906Memory usage per processor = 5.71082 Mbytes 907Step Temp PotEng c_pe Press v_press 908 670 1800 -2081.0535 -2081.0535 12847.03 -12847.03 909 680 1897.4595 -2087.0143 -2087.0143 12589.77 -12589.77 910Loop time of 0.02947 on 1 procs for 10 steps with 511 atoms 911 912101.8% CPU use with 1 MPI tasks x no OpenMP threads 913Setting up cg style minimization ... 914 Unit style : metal 915Memory usage per processor = 6.83582 Mbytes 916Step Temp PotEng c_pe Press v_press 917 680 1897.4595 -2087.0143 -2087.0143 12589.77 -12589.77 918 697 1897.4595 -2213.3059 -2213.3059 9646.6024 -9646.6024 919Loop time of 0.0411711 on 1 procs for 17 steps with 511 atoms 920 92199.6% CPU use with 1 MPI tasks x no OpenMP threads 922Setting up Verlet run ... 923 Unit style : metal 924 Current step : 680 925 Time step : 0.001 926Memory usage per processor = 5.71082 Mbytes 927Step Temp PotEng c_pe Press v_press 928 680 1800 -2087.0143 -2087.0143 11920.411 -11920.411 929 690 1769.5241 -2084.5899 -2084.5899 11732.593 -11732.593 930Loop time of 0.028893 on 1 procs for 10 steps with 511 atoms 931 932100.4% CPU use with 1 MPI tasks x no OpenMP threads 933Setting up cg style minimization ... 934 Unit style : metal 935Memory usage per processor = 6.83582 Mbytes 936Step Temp PotEng c_pe Press v_press 937 690 1769.5241 -2084.5899 -2084.5899 11732.593 -11732.593 938 707 1769.5241 -2213.3043 -2213.3043 8766.1765 -8766.1765 939Loop time of 0.040462 on 1 procs for 17 steps with 511 atoms 940 94198.8% CPU use with 1 MPI tasks x no OpenMP threads 942Setting up Verlet run ... 943 Unit style : metal 944 Current step : 690 945 Time step : 0.001 946Memory usage per processor = 5.71082 Mbytes 947Step Temp PotEng c_pe Press v_press 948 690 1800 -2084.5899 -2084.5899 11941.903 -11941.903 949 700 1847.7854 -2087.2982 -2087.2982 12496.859 -12496.859 950Loop time of 0.0294058 on 1 procs for 10 steps with 511 atoms 951 952102.0% CPU use with 1 MPI tasks x no OpenMP threads 953Setting up cg style minimization ... 954 Unit style : metal 955Memory usage per processor = 6.83582 Mbytes 956Step Temp PotEng c_pe Press v_press 957 700 1847.7854 -2087.2982 -2087.2982 12496.859 -12496.859 958 717 1847.7854 -2213.3051 -2213.3051 9303.9885 -9303.9885 959Loop time of 0.039695 on 1 procs for 17 steps with 511 atoms 960 961100.8% CPU use with 1 MPI tasks x no OpenMP threads 962Setting up Verlet run ... 963 Unit style : metal 964 Current step : 600 965 Time step : 0.001 966Memory usage per processor = 5.71082 Mbytes 967Step Temp PotEng c_pe Press v_press 968 600 1847.7854 -2087.2982 -2087.2982 12496.859 -12496.859 969 610 1812.2741 -2084.5608 -2084.5608 12252.684 -12252.684 970 620 1758.3884 -2080.6311 -2080.6311 12039.108 -12039.108 971 630 1755.2299 -2080.0053 -2080.0053 11598.607 -11598.607 972 640 1765.2516 -2080.1789 -2080.1789 11747.755 -11747.755 973 650 1816.1917 -2083.0026 -2083.0026 11886.566 -11886.566 974 660 1843.6209 -2084.2719 -2084.2719 11882.182 -11882.182 975 670 1796.5838 -2080.6738 -2080.6738 12082.033 -12082.033 976 680 1802.5045 -2080.5754 -2080.5754 12736.594 -12736.594 977 690 1879.1445 -2085.1463 -2085.1463 12347.845 -12347.845 978 700 1865.0813 -2083.8093 -2083.8093 12107.964 -12107.964 979Loop time of 0.303722 on 1 procs for 100 steps with 511 atoms 980 981100.1% CPU use with 1 MPI tasks x no OpenMP threads 982Setting up cg style minimization ... 983 Unit style : metal 984Memory usage per processor = 6.83582 Mbytes 985Step Temp PotEng c_pe Press v_press 986 700 1865.0813 -2083.8093 -2083.8093 12107.964 -12107.964 987 718 1865.0813 -2213.3077 -2213.3077 9430.6819 -9430.6819 988Loop time of 0.041122 on 1 procs for 18 steps with 511 atoms 989 99099.7% CPU use with 1 MPI tasks x no OpenMP threads 991Setting up Verlet run ... 992 Unit style : metal 993 Current step : 700 994 Time step : 0.001 995Memory usage per processor = 5.71082 Mbytes 996Step Temp PotEng c_pe Press v_press 997 700 1865.0813 -2083.8093 -2083.8093 12107.964 -12107.964 998 710 1746.7024 -2075.67 -2075.67 11647.91 -11647.91 999 720 1756.1934 -2075.9262 -2075.9262 11578.066 -11578.066 1000 730 1862.2645 -2082.494 -2082.494 11015.739 -11015.739 1001 740 1806.6881 -2078.4265 -2078.4265 11733.584 -11733.584 1002 750 1777.3748 -2076.1199 -2076.1199 12310.65 -12310.65 1003 760 1870.6113 -2081.8751 -2081.8751 12840.645 -12840.645 1004 770 1867.6447 -2081.3388 -2081.3388 13187.058 -13187.058 1005 780 1795.0649 -2076.2856 -2076.2856 13638.518 -13638.518 1006 790 1891.8284 -2082.4326 -2082.4326 12808.462 -12808.462 1007 800 1897.2827 -2082.6513 -2082.6513 12869.755 -12869.755 1008Loop time of 0.30094 on 1 procs for 100 steps with 511 atoms 1009 101099.7% CPU use with 1 MPI tasks x no OpenMP threads 1011Setting up cg style minimization ... 1012 Unit style : metal 1013Memory usage per processor = 6.83582 Mbytes 1014Step Temp PotEng c_pe Press v_press 1015 800 1897.2827 -2082.6513 -2082.6513 12869.755 -12869.755 1016 818 1897.2827 -2213.297 -2213.297 9651.0649 -9651.0649 1017Loop time of 0.0421381 on 1 procs for 18 steps with 511 atoms 1018 101999.7% CPU use with 1 MPI tasks x no OpenMP threads 1020Setting up Verlet run ... 1021 Unit style : metal 1022 Current step : 800 1023 Time step : 0.001 1024Memory usage per processor = 5.71082 Mbytes 1025Step Temp PotEng c_pe Press v_press 1026 800 1897.2827 -2082.6513 -2082.6513 12869.755 -12869.755 1027 810 1729.326 -2071.5195 -2071.5195 13393.634 -13393.634 1028 820 1813.4237 -2076.9853 -2076.9853 11953.951 -11953.951 1029 830 1875.0337 -2080.9677 -2080.9677 11272.706 -11272.706 1030 840 1736.0131 -2071.7682 -2071.7682 12450.58 -12450.58 1031 850 1784.2241 -2074.8742 -2074.8742 12829.268 -12829.268 1032 860 1965.1768 -2086.7376 -2086.7376 13017.244 -13017.244 1033 870 1901.6887 -2082.6448 -2082.6448 13807.772 -13807.772 1034 880 1866.2551 -2080.5669 -2080.5669 13416.972 -13416.972 1035 890 1909.9952 -2083.8418 -2083.8418 12892.845 -12892.845 1036 900 1822.2029 -2078.5784 -2078.5784 13109.72 -13109.72 1037Loop time of 0.302552 on 1 procs for 100 steps with 511 atoms 1038 1039100.1% CPU use with 1 MPI tasks x no OpenMP threads 1040Setting up cg style minimization ... 1041 Unit style : metal 1042Memory usage per processor = 6.83582 Mbytes 1043Step Temp PotEng c_pe Press v_press 1044 900 1822.2029 -2078.5784 -2078.5784 13109.72 -13109.72 1045 919 1822.2029 -2213.32 -2213.32 9131.5061 -9131.5061 1046Loop time of 0.0424781 on 1 procs for 19 steps with 511 atoms 1047 1048101.2% CPU use with 1 MPI tasks x no OpenMP threads 1049Setting up Verlet run ... 1050 Unit style : metal 1051 Current step : 900 1052 Time step : 0.001 1053Memory usage per processor = 5.71082 Mbytes 1054Step Temp PotEng c_pe Press v_press 1055 900 1822.2029 -2078.5784 -2078.5784 13109.72 -13109.72 1056Setting up Verlet run ... 1057 Unit style : metal 1058 Current step : 900 1059 Time step : 0.001 1060Memory usage per processor = 5.71082 Mbytes 1061Step Temp PotEng c_pe Press v_press 1062 900 1800 -2078.5784 -2078.5784 12957.229 -12957.229 1063 910 1772.748 -2077.3319 -2077.3319 12393.728 -12393.728 1064Loop time of 0.0294399 on 1 procs for 10 steps with 511 atoms 1065 1066101.9% CPU use with 1 MPI tasks x no OpenMP threads 1067Setting up cg style minimization ... 1068 Unit style : metal 1069Memory usage per processor = 6.83582 Mbytes 1070Step Temp PotEng c_pe Press v_press 1071 910 1772.748 -2077.3319 -2077.3319 12393.728 -12393.728 1072 929 1772.748 -2213.3114 -2213.3114 8793.4942 -8793.4942 1073Loop time of 0.042279 on 1 procs for 19 steps with 511 atoms 1074 107599.3% CPU use with 1 MPI tasks x no OpenMP threads 1076Setting up Verlet run ... 1077 Unit style : metal 1078 Current step : 910 1079 Time step : 0.001 1080Memory usage per processor = 5.71082 Mbytes 1081Step Temp PotEng c_pe Press v_press 1082 910 1800 -2077.3319 -2077.3319 12580.896 -12580.896 1083 920 1805.0157 -2078.2255 -2078.2255 11128.611 -11128.611 1084Loop time of 0.029325 on 1 procs for 10 steps with 511 atoms 1085 1086102.3% CPU use with 1 MPI tasks x no OpenMP threads 1087Setting up cg style minimization ... 1088 Unit style : metal 1089Memory usage per processor = 6.83582 Mbytes 1090Step Temp PotEng c_pe Press v_press 1091 920 1805.0157 -2078.2255 -2078.2255 11128.611 -11128.611 1092 938 1805.0157 -2213.3113 -2213.3113 9012.306 -9012.306 1093Loop time of 0.0410039 on 1 procs for 18 steps with 511 atoms 1094 1095100.0% CPU use with 1 MPI tasks x no OpenMP threads 1096Setting up Verlet run ... 1097 Unit style : metal 1098 Current step : 920 1099 Time step : 0.001 1100Memory usage per processor = 5.71082 Mbytes 1101Step Temp PotEng c_pe Press v_press 1102 920 1800 -2078.2255 -2078.2255 11094.162 -11094.162 1103 930 1772.1605 -2076.9556 -2076.9556 10964.689 -10964.689 1104Loop time of 0.0298789 on 1 procs for 10 steps with 511 atoms 1105 1106100.4% CPU use with 1 MPI tasks x no OpenMP threads 1107Setting up cg style minimization ... 1108 Unit style : metal 1109Memory usage per processor = 6.83582 Mbytes 1110Step Temp PotEng c_pe Press v_press 1111 930 1772.1605 -2076.9556 -2076.9556 10964.689 -10964.689 1112 948 1772.1605 -2213.3101 -2213.3101 8785.7518 -8785.7518 1113Loop time of 0.0416451 on 1 procs for 18 steps with 511 atoms 1114 1115100.8% CPU use with 1 MPI tasks x no OpenMP threads 1116Setting up Verlet run ... 1117 Unit style : metal 1118 Current step : 930 1119 Time step : 0.001 1120Memory usage per processor = 5.71082 Mbytes 1121Step Temp PotEng c_pe Press v_press 1122 930 1800 -2076.9556 -2076.9556 11155.892 -11155.892 1123 940 1842.5814 -2080.3657 -2080.3657 11081.129 -11081.129 1124Loop time of 0.0290401 on 1 procs for 10 steps with 511 atoms 1125 112699.8% CPU use with 1 MPI tasks x no OpenMP threads 1127Setting up cg style minimization ... 1128 Unit style : metal 1129Memory usage per processor = 6.83582 Mbytes 1130Step Temp PotEng c_pe Press v_press 1131 940 1842.5814 -2080.3657 -2080.3657 11081.129 -11081.129 1132 957 1842.5814 -2213.2962 -2213.2962 9270.2964 -9270.2964 1133Loop time of 0.038914 on 1 procs for 17 steps with 511 atoms 1134 113597.6% CPU use with 1 MPI tasks x no OpenMP threads 1136Setting up Verlet run ... 1137 Unit style : metal 1138 Current step : 940 1139 Time step : 0.001 1140Memory usage per processor = 5.71082 Mbytes 1141Step Temp PotEng c_pe Press v_press 1142 940 1800 -2080.3657 -2080.3657 10788.677 -10788.677 1143 950 1796.1824 -2080.7622 -2080.7622 9964.755 -9964.755 1144Loop time of 0.0296879 on 1 procs for 10 steps with 511 atoms 1145 114697.7% CPU use with 1 MPI tasks x no OpenMP threads 1147Setting up cg style minimization ... 1148 Unit style : metal 1149Memory usage per processor = 6.83582 Mbytes 1150Step Temp PotEng c_pe Press v_press 1151 950 1796.1824 -2080.7622 -2080.7622 9964.755 -9964.755 1152 967 1796.1824 -2213.3042 -2213.3042 8955.7541 -8955.7541 1153Loop time of 0.0386741 on 1 procs for 17 steps with 511 atoms 1154 115598.2% CPU use with 1 MPI tasks x no OpenMP threads 1156Setting up Verlet run ... 1157 Unit style : metal 1158 Current step : 950 1159 Time step : 0.001 1160Memory usage per processor = 5.71082 Mbytes 1161Step Temp PotEng c_pe Press v_press 1162 950 1800 -2080.7622 -2080.7622 9990.9745 -9990.9745 1163 960 1819.4907 -2082.7237 -2082.7237 12111.549 -12111.549 1164Loop time of 0.0299981 on 1 procs for 10 steps with 511 atoms 1165 1166100.0% CPU use with 1 MPI tasks x no OpenMP threads 1167Setting up cg style minimization ... 1168 Unit style : metal 1169Memory usage per processor = 6.83582 Mbytes 1170Step Temp PotEng c_pe Press v_press 1171 960 1819.4907 -2082.7237 -2082.7237 12111.549 -12111.549 1172 977 1819.4907 -2213.2981 -2213.2981 9114.7967 -9114.7967 1173Loop time of 0.040236 on 1 procs for 17 steps with 511 atoms 1174 117599.4% CPU use with 1 MPI tasks x no OpenMP threads 1176Setting up Verlet run ... 1177 Unit style : metal 1178 Current step : 960 1179 Time step : 0.001 1180Memory usage per processor = 5.71082 Mbytes 1181Step Temp PotEng c_pe Press v_press 1182 960 1800 -2082.7237 -2082.7237 11977.685 -11977.685 1183 970 1785.5428 -2082.4706 -2082.4706 12512.351 -12512.351 1184Loop time of 0.030185 on 1 procs for 10 steps with 511 atoms 1185 118699.4% CPU use with 1 MPI tasks x no OpenMP threads 1187Setting up cg style minimization ... 1188 Unit style : metal 1189Memory usage per processor = 6.83582 Mbytes 1190Step Temp PotEng c_pe Press v_press 1191 970 1785.5428 -2082.4706 -2082.4706 12512.351 -12512.351 1192 986 1785.5428 -2213.2961 -2213.2961 8879.8561 -8879.8561 1193Loop time of 0.0372791 on 1 procs for 16 steps with 511 atoms 1194 119599.2% CPU use with 1 MPI tasks x no OpenMP threads 1196Setting up Verlet run ... 1197 Unit style : metal 1198 Current step : 970 1199 Time step : 0.001 1200Memory usage per processor = 5.71082 Mbytes 1201Step Temp PotEng c_pe Press v_press 1202 970 1800 -2082.4706 -2082.4706 12611.644 -12611.644 1203 980 1819.0324 -2084.4673 -2084.4673 11832.356 -11832.356 1204Loop time of 0.030386 on 1 procs for 10 steps with 511 atoms 1205 120698.7% CPU use with 1 MPI tasks x no OpenMP threads 1207Setting up cg style minimization ... 1208 Unit style : metal 1209Memory usage per processor = 6.83582 Mbytes 1210Step Temp PotEng c_pe Press v_press 1211 980 1819.0324 -2084.4673 -2084.4673 11832.356 -11832.356 1212 997 1819.0324 -2213.309 -2213.309 9112.4367 -9112.4367 1213Loop time of 0.04126 on 1 procs for 17 steps with 511 atoms 1214 121599.4% CPU use with 1 MPI tasks x no OpenMP threads 1216Setting up Verlet run ... 1217 Unit style : metal 1218 Current step : 980 1219 Time step : 0.001 1220Memory usage per processor = 5.71082 Mbytes 1221Step Temp PotEng c_pe Press v_press 1222 980 1800 -2084.4673 -2084.4673 11701.64 -11701.64 1223 990 1701.0139 -2078.6305 -2078.6305 11827.011 -11827.011 1224Loop time of 0.0305262 on 1 procs for 10 steps with 511 atoms 1225 1226101.5% CPU use with 1 MPI tasks x no OpenMP threads 1227Setting up cg style minimization ... 1228 Unit style : metal 1229Memory usage per processor = 6.83582 Mbytes 1230Step Temp PotEng c_pe Press v_press 1231 990 1701.0139 -2078.6305 -2078.6305 11827.011 -11827.011 1232 1007 1701.0139 -2213.3037 -2213.3037 8301.941 -8301.941 1233Loop time of 0.041491 on 1 procs for 17 steps with 511 atoms 1234 1235101.2% CPU use with 1 MPI tasks x no OpenMP threads 1236Setting up Verlet run ... 1237 Unit style : metal 1238 Current step : 990 1239 Time step : 0.001 1240Memory usage per processor = 5.71082 Mbytes 1241Step Temp PotEng c_pe Press v_press 1242 990 1800 -2078.6305 -2078.6305 12506.854 -12506.854 1243 1000 1824.0892 -2080.9213 -2080.9213 11741.634 -11741.634 1244Loop time of 0.0303659 on 1 procs for 10 steps with 511 atoms 1245 124698.8% CPU use with 1 MPI tasks x no OpenMP threads 1247Setting up cg style minimization ... 1248 Unit style : metal 1249Memory usage per processor = 6.83582 Mbytes 1250Step Temp PotEng c_pe Press v_press 1251 1000 1824.0892 -2080.9213 -2080.9213 11741.634 -11741.634 1252 1017 1824.0892 -2213.3045 -2213.3045 9146.942 -9146.942 1253Loop time of 0.0425858 on 1 procs for 17 steps with 511 atoms 1254 125598.6% CPU use with 1 MPI tasks x no OpenMP threads 1256Setting up Verlet run ... 1257 Unit style : metal 1258 Current step : 900 1259 Time step : 0.001 1260Memory usage per processor = 5.71082 Mbytes 1261Step Temp PotEng c_pe Press v_press 1262 900 1824.0892 -2080.9213 -2080.9213 11741.634 -11741.634 1263 910 1781.0713 -2078.7994 -2078.7994 12047.18 -12047.18 1264 920 1774.1506 -2079.0265 -2079.0265 12955.945 -12955.945 1265 930 1848.0502 -2084.5872 -2084.5872 13538.781 -13538.781 1266 940 1839.8684 -2084.7828 -2084.7828 13878.986 -13878.986 1267 950 1847.5537 -2086.0836 -2086.0836 13806.422 -13806.422 1268 960 1844.3655 -2086.7162 -2086.7162 12485.325 -12485.325 1269 970 1812.1245 -2085.4726 -2085.4726 12220.486 -12220.486 1270 980 1709.8985 -2079.5366 -2079.5366 11496.849 -11496.849 1271 990 1715.088 -2080.5525 -2080.5525 9807.913 -9807.913 1272 1000 1684.0255 -2079.0164 -2079.0164 10355.851 -10355.851 1273Loop time of 0.302577 on 1 procs for 100 steps with 511 atoms 1274 127599.8% CPU use with 1 MPI tasks x no OpenMP threads 1276Setting up cg style minimization ... 1277 Unit style : metal 1278Memory usage per processor = 6.83582 Mbytes 1279Step Temp PotEng c_pe Press v_press 1280 1000 1684.0255 -2079.0164 -2079.0164 10355.851 -10355.851 1281 1018 1684.0255 -2213.3111 -2213.3111 8182.1627 -8182.1627 1282Loop time of 0.04161 on 1 procs for 18 steps with 511 atoms 1283 128498.5% CPU use with 1 MPI tasks x no OpenMP threads 1285Setting up Verlet run ... 1286 Unit style : metal 1287 Current step : 1000 1288 Time step : 0.001 1289Memory usage per processor = 5.71082 Mbytes 1290Step Temp PotEng c_pe Press v_press 1291 1000 1684.0255 -2084.4584 -2084.4584 12235.294 -12235.294 1292 1010 1680.0344 -2084.5343 -2084.5343 12143.701 -12143.701 1293 1020 1802.72 -2092.8495 -2092.8495 11714.536 -11714.536 1294 1030 1768.0874 -2090.7548 -2090.7548 12873.013 -12873.013 1295 1040 1707.328 -2086.8703 -2086.8703 13269.119 -13269.119 1296 1050 1825.4763 -2094.7251 -2094.7251 11624.069 -11624.069 1297 1060 1720.4018 -2087.8301 -2087.8301 11193.849 -11193.849 1298 1070 1594.2056 -2079.4408 -2079.4408 11963.707 -11963.707 1299 1080 1706.4296 -2086.5772 -2086.5772 11086.892 -11086.892 1300 1090 1767.9513 -2090.2106 -2090.2106 11055.627 -11055.627 1301 1100 1725.2524 -2086.9059 -2086.9059 12809.181 -12809.181 1302Loop time of 0.2997 on 1 procs for 100 steps with 511 atoms 1303 1304100.1% CPU use with 1 MPI tasks x no OpenMP threads 1305Setting up cg style minimization ... 1306 Unit style : metal 1307Memory usage per processor = 6.83582 Mbytes 1308Step Temp PotEng c_pe Press v_press 1309 1100 1725.2524 -2086.9059 -2086.9059 12809.181 -12809.181 1310 1117 1725.2524 -2213.3077 -2213.3077 8462.7455 -8462.7455 1311Loop time of 0.038861 on 1 procs for 17 steps with 511 atoms 1312 1313100.3% CPU use with 1 MPI tasks x no OpenMP threads 1314Setting up Verlet run ... 1315 Unit style : metal 1316 Current step : 1100 1317 Time step : 0.001 1318Memory usage per processor = 5.71082 Mbytes 1319Step Temp PotEng c_pe Press v_press 1320 1100 1725.2524 -2086.9059 -2086.9059 12809.181 -12809.181 1321Setting up Verlet run ... 1322 Unit style : metal 1323 Current step : 1100 1324 Time step : 0.001 1325Memory usage per processor = 5.71082 Mbytes 1326Step Temp PotEng c_pe Press v_press 1327 1100 1800 -2077.4466 -2077.4466 12374.68 -12374.68 1328 1110 1848.2001 -2080.0879 -2080.0879 12126.055 -12126.055 1329Loop time of 0.030185 on 1 procs for 10 steps with 511 atoms 1330 1331102.7% CPU use with 1 MPI tasks x no OpenMP threads 1332Setting up cg style minimization ... 1333 Unit style : metal 1334Memory usage per processor = 6.83582 Mbytes 1335Step Temp PotEng c_pe Press v_press 1336 1110 1848.2001 -2080.0879 -2080.0879 12126.055 -12126.055 1337 1128 1848.2001 -2213.2923 -2213.2923 9308.335 -9308.335 1338Loop time of 0.0439322 on 1 procs for 18 steps with 511 atoms 1339 1340100.1% CPU use with 1 MPI tasks x no OpenMP threads 1341Setting up Verlet run ... 1342 Unit style : metal 1343 Current step : 1110 1344 Time step : 0.001 1345Memory usage per processor = 5.71082 Mbytes 1346Step Temp PotEng c_pe Press v_press 1347 1110 1800 -2080.0879 -2080.0879 11795.014 -11795.014 1348 1120 1837.1776 -2082.0214 -2082.0214 12379.94 -12379.94 1349Loop time of 0.030364 on 1 procs for 10 steps with 511 atoms 1350 1351102.1% CPU use with 1 MPI tasks x no OpenMP threads 1352Setting up cg style minimization ... 1353 Unit style : metal 1354Memory usage per processor = 6.83582 Mbytes 1355Step Temp PotEng c_pe Press v_press 1356 1120 1837.1776 -2082.0214 -2082.0214 12379.94 -12379.94 1357 1140 1837.1776 -2213.3087 -2213.3087 9230.4213 -9230.4213 1358Loop time of 0.048768 on 1 procs for 20 steps with 511 atoms 1359 1360100.5% CPU use with 1 MPI tasks x no OpenMP threads 1361Setting up Verlet run ... 1362 Unit style : metal 1363 Current step : 1110 1364 Time step : 0.001 1365Memory usage per processor = 5.71082 Mbytes 1366Step Temp PotEng c_pe Press v_press 1367 1110 1800 -2080.0879 -2080.0879 11795.014 -11795.014 1368 1120 1871.5243 -2084.3033 -2084.3033 11901.931 -11901.931 1369Loop time of 0.029825 on 1 procs for 10 steps with 511 atoms 1370 1371100.6% CPU use with 1 MPI tasks x no OpenMP threads 1372Setting up cg style minimization ... 1373 Unit style : metal 1374Memory usage per processor = 6.83582 Mbytes 1375Step Temp PotEng c_pe Press v_press 1376 1120 1871.5243 -2084.3033 -2084.3033 11901.931 -11901.931 1377 1139 1871.5243 -2213.3022 -2213.3022 9469.6525 -9469.6525 1378Loop time of 0.044785 on 1 procs for 19 steps with 511 atoms 1379 1380100.5% CPU use with 1 MPI tasks x no OpenMP threads 1381Setting up Verlet run ... 1382 Unit style : metal 1383 Current step : 1120 1384 Time step : 0.001 1385Memory usage per processor = 5.71082 Mbytes 1386Step Temp PotEng c_pe Press v_press 1387 1120 1800 -2084.3033 -2084.3033 11410.697 -11410.697 1388 1130 1670.0776 -2075.2324 -2075.2324 11906.53 -11906.53 1389Loop time of 0.0298491 on 1 procs for 10 steps with 511 atoms 1390 1391100.5% CPU use with 1 MPI tasks x no OpenMP threads 1392Setting up cg style minimization ... 1393 Unit style : metal 1394Memory usage per processor = 6.83582 Mbytes 1395Step Temp PotEng c_pe Press v_press 1396 1130 1670.0776 -2075.2324 -2075.2324 11906.53 -11906.53 1397 1149 1670.0776 -2213.3113 -2213.3113 8083.319 -8083.319 1398Loop time of 0.045336 on 1 procs for 19 steps with 511 atoms 1399 1400101.4% CPU use with 1 MPI tasks x no OpenMP threads 1401Setting up Verlet run ... 1402 Unit style : metal 1403 Current step : 1130 1404 Time step : 0.001 1405Memory usage per processor = 5.71082 Mbytes 1406Step Temp PotEng c_pe Press v_press 1407 1130 1800 -2075.2324 -2075.2324 12798.845 -12798.845 1408 1140 1839.5902 -2077.2523 -2077.2523 13064.262 -13064.262 1409Loop time of 0.0300241 on 1 procs for 10 steps with 511 atoms 1410 141199.9% CPU use with 1 MPI tasks x no OpenMP threads 1412Setting up cg style minimization ... 1413 Unit style : metal 1414Memory usage per processor = 6.83582 Mbytes 1415Step Temp PotEng c_pe Press v_press 1416 1140 1839.5902 -2077.2523 -2077.2523 13064.262 -13064.262 1417 1161 1839.5902 -2213.3074 -2213.3074 9245.9257 -9245.9257 1418Loop time of 0.0521629 on 1 procs for 21 steps with 511 atoms 1419 142099.7% CPU use with 1 MPI tasks x no OpenMP threads 1421Setting up Verlet run ... 1422 Unit style : metal 1423 Current step : 1130 1424 Time step : 0.001 1425Memory usage per processor = 5.71082 Mbytes 1426Step Temp PotEng c_pe Press v_press 1427 1130 1800 -2075.2324 -2075.2324 12798.845 -12798.845 1428 1140 1838.835 -2077.1999 -2077.1999 12822.907 -12822.907 1429Loop time of 0.0303848 on 1 procs for 10 steps with 511 atoms 1430 1431102.0% CPU use with 1 MPI tasks x no OpenMP threads 1432Setting up cg style minimization ... 1433 Unit style : metal 1434Memory usage per processor = 6.83582 Mbytes 1435Step Temp PotEng c_pe Press v_press 1436 1140 1838.835 -2077.1999 -2077.1999 12822.907 -12822.907 1437 1159 1838.835 -2213.3128 -2213.3128 9249.134 -9249.134 1438Loop time of 0.0427761 on 1 procs for 19 steps with 511 atoms 1439 1440100.5% CPU use with 1 MPI tasks x no OpenMP threads 1441Setting up Verlet run ... 1442 Unit style : metal 1443 Current step : 1140 1444 Time step : 0.001 1445Memory usage per processor = 5.71082 Mbytes 1446Step Temp PotEng c_pe Press v_press 1447 1140 1800 -2077.1999 -2077.1999 12556.186 -12556.186 1448 1150 1815.0281 -2077.5728 -2077.5728 12040.457 -12040.457 1449Loop time of 0.0304019 on 1 procs for 10 steps with 511 atoms 1450 1451102.0% CPU use with 1 MPI tasks x no OpenMP threads 1452Setting up cg style minimization ... 1453 Unit style : metal 1454Memory usage per processor = 6.83582 Mbytes 1455Step Temp PotEng c_pe Press v_press 1456 1150 1815.0281 -2077.5728 -2077.5728 12040.457 -12040.457 1457 1168 1815.0281 -2213.3027 -2213.3027 9078.7622 -9078.7622 1458Loop time of 0.0418019 on 1 procs for 18 steps with 511 atoms 1459 1460100.5% CPU use with 1 MPI tasks x no OpenMP threads 1461Setting up Verlet run ... 1462 Unit style : metal 1463 Current step : 1150 1464 Time step : 0.001 1465Memory usage per processor = 5.71082 Mbytes 1466Step Temp PotEng c_pe Press v_press 1467 1150 1800 -2077.5728 -2077.5728 11937.243 -11937.243 1468 1160 1825.5163 -2078.601 -2078.601 12184.409 -12184.409 1469Loop time of 0.030252 on 1 procs for 10 steps with 511 atoms 1470 147199.2% CPU use with 1 MPI tasks x no OpenMP threads 1472Setting up cg style minimization ... 1473 Unit style : metal 1474Memory usage per processor = 6.83582 Mbytes 1475Step Temp PotEng c_pe Press v_press 1476 1160 1825.5163 -2078.601 -2078.601 12184.409 -12184.409 1477 1179 1825.5163 -2213.3131 -2213.3131 9155.1217 -9155.1217 1478Loop time of 0.044193 on 1 procs for 19 steps with 511 atoms 1479 148099.5% CPU use with 1 MPI tasks x no OpenMP threads 1481Setting up Verlet run ... 1482 Unit style : metal 1483 Current step : 1160 1484 Time step : 0.001 1485Memory usage per processor = 5.71082 Mbytes 1486Step Temp PotEng c_pe Press v_press 1487 1160 1800 -2078.601 -2078.601 12009.162 -12009.162 1488 1170 1794.9988 -2077.5596 -2077.5596 12412.89 -12412.89 1489Loop time of 0.0304389 on 1 procs for 10 steps with 511 atoms 1490 149198.5% CPU use with 1 MPI tasks x no OpenMP threads 1492Setting up cg style minimization ... 1493 Unit style : metal 1494Memory usage per processor = 6.83582 Mbytes 1495Step Temp PotEng c_pe Press v_press 1496 1170 1794.9988 -2077.5596 -2077.5596 12412.89 -12412.89 1497 1190 1794.9988 -2213.3191 -2213.3191 8948.9049 -8948.9049 1498Loop time of 0.04634 on 1 procs for 20 steps with 511 atoms 1499 150099.3% CPU use with 1 MPI tasks x no OpenMP threads 1501Setting up Verlet run ... 1502 Unit style : metal 1503 Current step : 1170 1504 Time step : 0.001 1505Memory usage per processor = 5.71082 Mbytes 1506Step Temp PotEng c_pe Press v_press 1507 1170 1800 -2077.5596 -2077.5596 12447.239 -12447.239 1508 1180 1760.1715 -2074.1225 -2074.1225 12346.287 -12346.287 1509Loop time of 0.0303929 on 1 procs for 10 steps with 511 atoms 1510 151198.7% CPU use with 1 MPI tasks x no OpenMP threads 1512Setting up cg style minimization ... 1513 Unit style : metal 1514Memory usage per processor = 6.83582 Mbytes 1515Step Temp PotEng c_pe Press v_press 1516 1180 1760.1715 -2074.1225 -2074.1225 12346.287 -12346.287 1517 1199 1760.1715 -2213.2943 -2213.2943 8705.3761 -8705.3761 1518Loop time of 0.0444489 on 1 procs for 19 steps with 511 atoms 1519 152099.0% CPU use with 1 MPI tasks x no OpenMP threads 1521Setting up Verlet run ... 1522 Unit style : metal 1523 Current step : 1180 1524 Time step : 0.001 1525Memory usage per processor = 5.71082 Mbytes 1526Step Temp PotEng c_pe Press v_press 1527 1180 1800 -2074.1225 -2074.1225 12619.832 -12619.832 1528 1190 1791.4815 -2072.5841 -2072.5841 13762.338 -13762.338 1529Loop time of 0.030432 on 1 procs for 10 steps with 511 atoms 1530 1531101.9% CPU use with 1 MPI tasks x no OpenMP threads 1532Setting up cg style minimization ... 1533 Unit style : metal 1534Memory usage per processor = 6.83582 Mbytes 1535Step Temp PotEng c_pe Press v_press 1536 1190 1791.4815 -2072.5841 -2072.5841 13762.338 -13762.338 1537 1209 1791.4815 -2213.3003 -2213.3003 8917.7888 -8917.7888 1538Loop time of 0.044323 on 1 procs for 19 steps with 511 atoms 1539 154099.3% CPU use with 1 MPI tasks x no OpenMP threads 1541Setting up Verlet run ... 1542 Unit style : metal 1543 Current step : 1190 1544 Time step : 0.001 1545Memory usage per processor = 5.71082 Mbytes 1546Step Temp PotEng c_pe Press v_press 1547 1190 1800 -2072.5841 -2072.5841 13820.844 -13820.844 1548 1200 1870.5367 -2076.0855 -2076.0855 12718.358 -12718.358 1549Loop time of 0.029808 on 1 procs for 10 steps with 511 atoms 1550 1551100.6% CPU use with 1 MPI tasks x no OpenMP threads 1552Setting up cg style minimization ... 1553 Unit style : metal 1554Memory usage per processor = 6.83582 Mbytes 1555Step Temp PotEng c_pe Press v_press 1556 1200 1870.5367 -2076.0855 -2076.0855 12718.358 -12718.358 1557 1220 1870.5367 -2213.3221 -2213.3221 9463.9045 -9463.9045 1558Loop time of 0.0458481 on 1 procs for 20 steps with 511 atoms 1559 1560100.3% CPU use with 1 MPI tasks x no OpenMP threads 1561Setting up Verlet run ... 1562 Unit style : metal 1563 Current step : 1100 1564 Time step : 0.001 1565Memory usage per processor = 5.71082 Mbytes 1566Step Temp PotEng c_pe Press v_press 1567 1100 1870.5367 -2076.0855 -2076.0855 12718.358 -12718.358 1568 1110 1970.2717 -2081.3541 -2081.3541 12605.451 -12605.451 1569 1120 1848.7059 -2072.0567 -2072.0567 12970.442 -12970.442 1570 1130 1825.5106 -2069.2509 -2069.2509 11983.431 -11983.431 1571 1140 1895.3021 -2072.4386 -2072.4386 11157.907 -11157.907 1572 1150 1883.5541 -2070.2096 -2070.2096 12895.856 -12895.856 1573 1160 1897.8297 -2069.7348 -2069.7348 13629.862 -13629.862 1574 1170 1987.24 -2074.2953 -2074.2953 13338.579 -13338.579 1575 1180 1999.6357 -2073.9906 -2073.9906 12953.395 -12953.395 1576 1190 1890.4013 -2065.9616 -2065.9616 13599.62 -13599.62 1577 1200 2023.418 -2074.1482 -2074.1482 12255.436 -12255.436 1578Loop time of 0.307351 on 1 procs for 100 steps with 511 atoms 1579 158099.5% CPU use with 1 MPI tasks x no OpenMP threads 1581Setting up cg style minimization ... 1582 Unit style : metal 1583Memory usage per processor = 6.83582 Mbytes 1584Step Temp PotEng c_pe Press v_press 1585 1200 2023.418 -2074.1482 -2074.1482 12255.436 -12255.436 1586 1218 2023.418 -2213.318 -2213.318 10511.139 -10511.139 1587Loop time of 0.0431991 on 1 procs for 18 steps with 511 atoms 1588 158999.5% CPU use with 1 MPI tasks x no OpenMP threads 1590Setting up Verlet run ... 1591 Unit style : metal 1592 Current step : 1200 1593 Time step : 0.001 1594Memory usage per processor = 5.71082 Mbytes 1595Step Temp PotEng c_pe Press v_press 1596 1200 2023.418 -2074.1482 -2074.1482 12255.436 -12255.436 1597 1210 1957.5898 -2069.4676 -2069.4676 12752.888 -12752.888 1598 1220 1904.1362 -2065.8666 -2065.8666 13511.809 -13511.809 1599 1230 1995.9823 -2072.0201 -2072.0201 13393.895 -13393.895 1600 1240 2062.0538 -2076.7694 -2076.7694 13578.394 -13578.394 1601 1250 1903.4815 -2066.9882 -2066.9882 14045.916 -14045.916 1602 1260 1899.4368 -2067.5039 -2067.5039 13437.939 -13437.939 1603 1270 2033.2476 -2077.2699 -2077.2699 12435.143 -12435.143 1604 1280 1912.4125 -2070.4167 -2070.4167 11954.838 -11954.838 1605 1290 1761.8051 -2061.4798 -2061.4798 11356.25 -11356.25 1606 1300 1863.5534 -2068.9959 -2068.9959 11179.465 -11179.465 1607Loop time of 0.306629 on 1 procs for 100 steps with 511 atoms 1608 1609100.1% CPU use with 1 MPI tasks x no OpenMP threads 1610Setting up cg style minimization ... 1611 Unit style : metal 1612Memory usage per processor = 6.83582 Mbytes 1613Step Temp PotEng c_pe Press v_press 1614 1300 1863.5534 -2068.9959 -2068.9959 11179.465 -11179.465 1615 1317 1863.5534 -2213.291 -2213.291 9414.8403 -9414.8403 1616Loop time of 0.042836 on 1 procs for 17 steps with 511 atoms 1617 1618100.4% CPU use with 1 MPI tasks x no OpenMP threads 1619Setting up Verlet run ... 1620 Unit style : metal 1621 Current step : 1300 1622 Time step : 0.001 1623Memory usage per processor = 5.71082 Mbytes 1624Step Temp PotEng c_pe Press v_press 1625 1300 1863.5534 -2068.9959 -2068.9959 11179.465 -11179.465 1626 1310 1894.8434 -2071.7561 -2071.7561 12083.044 -12083.044 1627 1320 1904.0577 -2072.9696 -2072.9696 12643.417 -12643.417 1628 1330 2029.655 -2081.8796 -2081.8796 13095.963 -13095.963 1629 1340 2011.4937 -2081.4103 -2081.4103 14519.319 -14519.319 1630 1350 1945.5896 -2077.878 -2077.878 14663.997 -14663.997 1631 1360 1903.0206 -2075.871 -2075.871 13779.332 -13779.332 1632 1370 1893.0753 -2076.0254 -2076.0254 13165.451 -13165.451 1633 1380 1836.204 -2073.0577 -2073.0577 12427.779 -12427.779 1634 1390 1844.6441 -2074.3719 -2074.3719 11455.239 -11455.239 1635 1400 1822.2313 -2073.6269 -2073.6269 11216.73 -11216.73 1636Loop time of 0.308686 on 1 procs for 100 steps with 511 atoms 1637 1638100.1% CPU use with 1 MPI tasks x no OpenMP threads 1639Setting up cg style minimization ... 1640 Unit style : metal 1641Memory usage per processor = 6.83582 Mbytes 1642Step Temp PotEng c_pe Press v_press 1643 1400 1822.2313 -2073.6269 -2073.6269 11216.73 -11216.73 1644 1417 1822.2313 -2213.2961 -2213.2961 9133.2352 -9133.2352 1645Loop time of 0.0422349 on 1 procs for 17 steps with 511 atoms 1646 164799.4% CPU use with 1 MPI tasks x no OpenMP threads 1648Setting up Verlet run ... 1649 Unit style : metal 1650 Current step : 1400 1651 Time step : 0.001 1652Memory usage per processor = 5.71082 Mbytes 1653Step Temp PotEng c_pe Press v_press 1654 1400 1822.2313 -2073.6269 -2073.6269 11216.73 -11216.73 1655Setting up Verlet run ... 1656 Unit style : metal 1657 Current step : 1400 1658 Time step : 0.001 1659Memory usage per processor = 5.71082 Mbytes 1660Step Temp PotEng c_pe Press v_press 1661 1400 1800 -2073.6269 -2073.6269 11064.044 -11064.044 1662 1410 1762.1632 -2071.7938 -2071.7938 11104.127 -11104.127 1663Loop time of 0.0301969 on 1 procs for 10 steps with 511 atoms 1664 1665102.6% CPU use with 1 MPI tasks x no OpenMP threads 1666Setting up cg style minimization ... 1667 Unit style : metal 1668Memory usage per processor = 6.83582 Mbytes 1669Step Temp PotEng c_pe Press v_press 1670 1410 1762.1632 -2071.7938 -2071.7938 11104.127 -11104.127 1671 1428 1762.1632 -2213.3001 -2213.3001 8716.8827 -8716.8827 1672Loop time of 0.0428581 on 1 procs for 18 steps with 511 atoms 1673 1674100.3% CPU use with 1 MPI tasks x no OpenMP threads 1675Setting up Verlet run ... 1676 Unit style : metal 1677 Current step : 1410 1678 Time step : 0.001 1679Memory usage per processor = 5.71082 Mbytes 1680Step Temp PotEng c_pe Press v_press 1681 1410 1800 -2071.7938 -2071.7938 11363.993 -11363.993 1682 1420 1873.1867 -2077.2807 -2077.2807 11127.925 -11127.925 1683Loop time of 0.030427 on 1 procs for 10 steps with 511 atoms 1684 168598.6% CPU use with 1 MPI tasks x no OpenMP threads 1686Setting up cg style minimization ... 1687 Unit style : metal 1688Memory usage per processor = 6.83582 Mbytes 1689Step Temp PotEng c_pe Press v_press 1690 1420 1873.1867 -2077.2807 -2077.2807 11127.925 -11127.925 1691 1438 1873.1867 -2213.3114 -2213.3114 9482.001 -9482.001 1692Loop time of 0.0419869 on 1 procs for 18 steps with 511 atoms 1693 1694100.0% CPU use with 1 MPI tasks x no OpenMP threads 1695Setting up Verlet run ... 1696 Unit style : metal 1697 Current step : 1420 1698 Time step : 0.001 1699Memory usage per processor = 5.71082 Mbytes 1700Step Temp PotEng c_pe Press v_press 1701 1420 1800 -2077.2807 -2077.2807 10625.274 -10625.274 1702 1430 1697.5219 -2071.1073 -2071.1073 10697.532 -10697.532 1703Loop time of 0.0304189 on 1 procs for 10 steps with 511 atoms 1704 1705101.9% CPU use with 1 MPI tasks x no OpenMP threads 1706Setting up cg style minimization ... 1707 Unit style : metal 1708Memory usage per processor = 6.83582 Mbytes 1709Step Temp PotEng c_pe Press v_press 1710 1430 1697.5219 -2071.1073 -2071.1073 10697.532 -10697.532 1711 1448 1697.5219 -2213.3091 -2213.3091 8275.8681 -8275.8681 1712Loop time of 0.042244 on 1 procs for 18 steps with 511 atoms 1713 171499.4% CPU use with 1 MPI tasks x no OpenMP threads 1715Setting up Verlet run ... 1716 Unit style : metal 1717 Current step : 1430 1718 Time step : 0.001 1719Memory usage per processor = 5.71082 Mbytes 1720Step Temp PotEng c_pe Press v_press 1721 1430 1800 -2071.1073 -2071.1073 11401.358 -11401.358 1722 1440 1870.6935 -2076.3431 -2076.3431 10813.132 -10813.132 1723Loop time of 0.0300629 on 1 procs for 10 steps with 511 atoms 1724 172599.8% CPU use with 1 MPI tasks x no OpenMP threads 1726Setting up cg style minimization ... 1727 Unit style : metal 1728Memory usage per processor = 6.83582 Mbytes 1729Step Temp PotEng c_pe Press v_press 1730 1440 1870.6935 -2076.3431 -2076.3431 10813.132 -10813.132 1731 1458 1870.6935 -2213.3032 -2213.3032 9460.5475 -9460.5475 1732Loop time of 0.044224 on 1 procs for 18 steps with 511 atoms 1733 173499.5% CPU use with 1 MPI tasks x no OpenMP threads 1735Setting up Verlet run ... 1736 Unit style : metal 1737 Current step : 1440 1738 Time step : 0.001 1739Memory usage per processor = 5.71082 Mbytes 1740Step Temp PotEng c_pe Press v_press 1741 1440 1800 -2076.3431 -2076.3431 10327.604 -10327.604 1742 1450 1782.9043 -2075.7639 -2075.7639 10576.248 -10576.248 1743Loop time of 0.030277 on 1 procs for 10 steps with 511 atoms 1744 1745102.4% CPU use with 1 MPI tasks x no OpenMP threads 1746Setting up cg style minimization ... 1747 Unit style : metal 1748Memory usage per processor = 6.83582 Mbytes 1749Step Temp PotEng c_pe Press v_press 1750 1450 1782.9043 -2075.7639 -2075.7639 10576.248 -10576.248 1751 1467 1782.9043 -2213.2936 -2213.2936 8856.3017 -8856.3017 1752Loop time of 0.0427282 on 1 procs for 17 steps with 511 atoms 1753 1754100.6% CPU use with 1 MPI tasks x no OpenMP threads 1755Setting up Verlet run ... 1756 Unit style : metal 1757 Current step : 1450 1758 Time step : 0.001 1759Memory usage per processor = 5.71082 Mbytes 1760Step Temp PotEng c_pe Press v_press 1761 1450 1800 -2075.7639 -2075.7639 10693.663 -10693.663 1762 1460 1814.9044 -2077.288 -2077.288 10625.577 -10625.577 1763Loop time of 0.0300722 on 1 procs for 10 steps with 511 atoms 1764 176599.7% CPU use with 1 MPI tasks x no OpenMP threads 1766Setting up cg style minimization ... 1767 Unit style : metal 1768Memory usage per processor = 6.83582 Mbytes 1769Step Temp PotEng c_pe Press v_press 1770 1460 1814.9044 -2077.288 -2077.288 10625.577 -10625.577 1771 1477 1814.9044 -2213.2941 -2213.2941 9076.4752 -9076.4752 1772Loop time of 0.0397339 on 1 procs for 17 steps with 511 atoms 1773 1774100.7% CPU use with 1 MPI tasks x no OpenMP threads 1775Setting up Verlet run ... 1776 Unit style : metal 1777 Current step : 1460 1778 Time step : 0.001 1779Memory usage per processor = 5.71082 Mbytes 1780Step Temp PotEng c_pe Press v_press 1781 1460 1800 -2077.288 -2077.288 10523.213 -10523.213 1782 1470 1790.862 -2077.2292 -2077.2292 10347.307 -10347.307 1783Loop time of 0.0294139 on 1 procs for 10 steps with 511 atoms 1784 1785102.0% CPU use with 1 MPI tasks x no OpenMP threads 1786Setting up cg style minimization ... 1787 Unit style : metal 1788Memory usage per processor = 6.83582 Mbytes 1789Step Temp PotEng c_pe Press v_press 1790 1470 1790.862 -2077.2292 -2077.2292 10347.307 -10347.307 1791 1488 1790.862 -2213.2995 -2213.2995 8916.3549 -8916.3549 1792Loop time of 0.0424871 on 1 procs for 18 steps with 511 atoms 1793 179498.8% CPU use with 1 MPI tasks x no OpenMP threads 1795Setting up Verlet run ... 1796 Unit style : metal 1797 Current step : 1470 1798 Time step : 0.001 1799Memory usage per processor = 5.71082 Mbytes 1800Step Temp PotEng c_pe Press v_press 1801 1470 1800 -2077.2292 -2077.2292 10410.067 -10410.067 1802 1480 1768.9527 -2075.7061 -2075.7061 9803.0141 -9803.0141 1803Loop time of 0.029901 on 1 procs for 10 steps with 511 atoms 1804 1805100.3% CPU use with 1 MPI tasks x no OpenMP threads 1806Setting up cg style minimization ... 1807 Unit style : metal 1808Memory usage per processor = 6.83582 Mbytes 1809Step Temp PotEng c_pe Press v_press 1810 1480 1768.9527 -2075.7061 -2075.7061 9803.0141 -9803.0141 1811 1497 1768.9527 -2213.2882 -2213.2882 8760.4899 -8760.4899 1812Loop time of 0.039849 on 1 procs for 17 steps with 511 atoms 1813 1814100.4% CPU use with 1 MPI tasks x no OpenMP threads 1815Setting up Verlet run ... 1816 Unit style : metal 1817 Current step : 1480 1818 Time step : 0.001 1819Memory usage per processor = 5.71082 Mbytes 1820Step Temp PotEng c_pe Press v_press 1821 1480 1800 -2075.7061 -2075.7061 10016.249 -10016.249 1822 1490 1799.9425 -2076.2276 -2076.2276 10865.545 -10865.545 1823Loop time of 0.02985 on 1 procs for 10 steps with 511 atoms 1824 1825100.5% CPU use with 1 MPI tasks x no OpenMP threads 1826Setting up cg style minimization ... 1827 Unit style : metal 1828Memory usage per processor = 6.83582 Mbytes 1829Step Temp PotEng c_pe Press v_press 1830 1490 1799.9425 -2076.2276 -2076.2276 10865.545 -10865.545 1831 1508 1799.9425 -2213.2975 -2213.2975 8977.917 -8977.917 1832Loop time of 0.042284 on 1 procs for 18 steps with 511 atoms 1833 183499.3% CPU use with 1 MPI tasks x no OpenMP threads 1835Setting up Verlet run ... 1836 Unit style : metal 1837 Current step : 1490 1838 Time step : 0.001 1839Memory usage per processor = 5.71082 Mbytes 1840Step Temp PotEng c_pe Press v_press 1841 1490 1800 -2076.2276 -2076.2276 10865.94 -10865.94 1842 1500 1791.6213 -2076.1984 -2076.1984 10970.463 -10970.463 1843Loop time of 0.029757 on 1 procs for 10 steps with 511 atoms 1844 184597.4% CPU use with 1 MPI tasks x no OpenMP threads 1846Setting up cg style minimization ... 1847 Unit style : metal 1848Memory usage per processor = 6.83582 Mbytes 1849Step Temp PotEng c_pe Press v_press 1850 1500 1791.6213 -2076.1984 -2076.1984 10970.463 -10970.463 1851 1519 1791.6213 -2213.3201 -2213.3201 8920.7371 -8920.7371 1852Loop time of 0.043921 on 1 procs for 19 steps with 511 atoms 1853 1854100.2% CPU use with 1 MPI tasks x no OpenMP threads 1855Setting up Verlet run ... 1856 Unit style : metal 1857 Current step : 1400 1858 Time step : 0.001 1859Memory usage per processor = 5.71082 Mbytes 1860Step Temp PotEng c_pe Press v_press 1861 1400 1791.6213 -2076.1984 -2076.1984 10970.463 -10970.463 1862 1410 1811.5823 -2078.0353 -2078.0353 10532.177 -10532.177 1863 1420 1838.4123 -2080.3555 -2080.3555 10448.876 -10448.876 1864 1430 1797.52 -2078.2448 -2078.2448 11181.989 -11181.989 1865 1440 1781.3455 -2077.7559 -2077.7559 11522.011 -11522.011 1866 1450 1808.2777 -2080.1112 -2080.1112 11204.593 -11204.593 1867 1460 1761.7903 -2077.6022 -2077.6022 11463.428 -11463.428 1868 1470 1815.4596 -2081.6829 -2081.6829 12353.897 -12353.897 1869 1480 1868.3072 -2085.7439 -2085.7439 12965.243 -12965.243 1870 1490 1882.7399 -2087.3797 -2087.3797 13478.137 -13478.137 1871 1500 1871.8977 -2087.4556 -2087.4556 13493.308 -13493.308 1872Loop time of 0.303313 on 1 procs for 100 steps with 511 atoms 1873 187499.9% CPU use with 1 MPI tasks x no OpenMP threads 1875Setting up cg style minimization ... 1876 Unit style : metal 1877Memory usage per processor = 6.83582 Mbytes 1878Step Temp PotEng c_pe Press v_press 1879 1500 1871.8977 -2087.4556 -2087.4556 13493.308 -13493.308 1880 1517 1871.8977 -2213.3078 -2213.3078 9472.0743 -9472.0743 1881Loop time of 0.038305 on 1 procs for 17 steps with 511 atoms 1882 188399.2% CPU use with 1 MPI tasks x no OpenMP threads 1884Setting up Verlet run ... 1885 Unit style : metal 1886 Current step : 1500 1887 Time step : 0.001 1888Memory usage per processor = 5.71082 Mbytes 1889Step Temp PotEng c_pe Press v_press 1890 1500 1871.8977 -2087.4556 -2087.4556 13493.308 -13493.308 1891 1510 1867.0437 -2088.0357 -2088.0357 12575.976 -12575.976 1892 1520 1768.1607 -2082.4473 -2082.4473 11818.001 -11818.001 1893 1530 1720.316 -2080.129 -2080.129 10321.015 -10321.015 1894 1540 1721.2333 -2080.9134 -2080.9134 9310.135 -9310.135 1895 1550 1659.0411 -2077.3745 -2077.3745 9390.1404 -9390.1404 1896 1560 1692.8308 -2079.9946 -2079.9946 9781.2659 -9781.2659 1897 1570 1800.973 -2087.4002 -2087.4002 11239.876 -11239.876 1898 1580 1801.7223 -2087.7142 -2087.7142 12441.211 -12441.211 1899 1590 1747.2988 -2084.3611 -2084.3611 12603.02 -12603.02 1900 1600 1836.4674 -2090.456 -2090.456 11585.229 -11585.229 1901Loop time of 0.304592 on 1 procs for 100 steps with 511 atoms 1902 1903100.1% CPU use with 1 MPI tasks x no OpenMP threads 1904Setting up cg style minimization ... 1905 Unit style : metal 1906Memory usage per processor = 6.83582 Mbytes 1907Step Temp PotEng c_pe Press v_press 1908 1600 1836.4674 -2090.456 -2090.456 11585.229 -11585.229 1909 1617 1836.4674 -2213.3086 -2213.3086 9225.7575 -9225.7575 1910Loop time of 0.042346 on 1 procs for 17 steps with 511 atoms 1911 191299.2% CPU use with 1 MPI tasks x no OpenMP threads 1913Setting up Verlet run ... 1914 Unit style : metal 1915 Current step : 1600 1916 Time step : 0.001 1917Memory usage per processor = 5.71082 Mbytes 1918Step Temp PotEng c_pe Press v_press 1919 1600 1836.4674 -2090.456 -2090.456 11585.229 -11585.229 1920 1610 1825.7177 -2089.9894 -2089.9894 11341.452 -11341.452 1921 1620 1756.5032 -2085.6872 -2085.6872 11860.176 -11860.176 1922 1630 1778.8423 -2087.3937 -2087.3937 12128.533 -12128.533 1923 1640 1754.7686 -2086.0132 -2086.0132 11676.347 -11676.347 1924 1650 1653.6953 -2079.475 -2079.475 11895.644 -11895.644 1925 1660 1715.1316 -2083.5078 -2083.5078 12103.327 -12103.327 1926 1670 1801.5301 -2089.07 -2089.07 11538.565 -11538.565 1927 1680 1761.3304 -2086.248 -2086.248 10880.336 -10880.336 1928 1690 1689.572 -2081.2751 -2081.2751 11592.278 -11592.278 1929 1700 1769.1659 -2086.1473 -2086.1473 11629.709 -11629.709 1930Loop time of 0.30213 on 1 procs for 100 steps with 511 atoms 1931 193299.9% CPU use with 1 MPI tasks x no OpenMP threads 1933Setting up cg style minimization ... 1934 Unit style : metal 1935Memory usage per processor = 6.83582 Mbytes 1936Step Temp PotEng c_pe Press v_press 1937 1700 1769.1659 -2086.1473 -2086.1473 11629.709 -11629.709 1938 1718 1769.1659 -2213.2989 -2213.2989 8761.7142 -8761.7142 1939Loop time of 0.0427301 on 1 procs for 18 steps with 511 atoms 1940 1941100.6% CPU use with 1 MPI tasks x no OpenMP threads 1942Setting up Verlet run ... 1943 Unit style : metal 1944 Current step : 1700 1945 Time step : 0.001 1946Memory usage per processor = 5.71082 Mbytes 1947Step Temp PotEng c_pe Press v_press 1948 1700 1769.1659 -2086.1473 -2086.1473 11629.709 -11629.709 1949 1710 1790.3119 -2087.035 -2087.035 11557.749 -11557.749 1950 1720 1679.4889 -2079.119 -2079.119 12584.938 -12584.938 1951 1730 1791.3184 -2085.7007 -2085.7007 12379.084 -12379.084 1952 1740 1853.1335 -2088.7695 -2088.7695 12217.064 -12217.064 1953 1750 1796.6388 -2083.9624 -2083.9624 11759.149 -11759.149 1954 1760 1855.8422 -2086.7109 -2086.7109 12275.67 -12275.67 1955 1770 1868.315 -2086.3054 -2086.3054 12331.432 -12331.432 1956 1780 1767.4706 -2078.4676 -2078.4676 12276.772 -12276.772 1957 1790 1765.868 -2077.1675 -2077.1675 11512.287 -11512.287 1958 1800 1803.381 -2078.3912 -2078.3912 10681.114 -10681.114 1959Loop time of 0.303599 on 1 procs for 100 steps with 511 atoms 1960 196199.8% CPU use with 1 MPI tasks x no OpenMP threads 1962Setting up cg style minimization ... 1963 Unit style : metal 1964Memory usage per processor = 6.83582 Mbytes 1965Step Temp PotEng c_pe Press v_press 1966 1800 1803.381 -2078.3912 -2078.3912 10681.114 -10681.114 1967 1819 1803.381 -2213.3199 -2213.3199 8998.5984 -8998.5984 1968Loop time of 0.0427442 on 1 procs for 19 steps with 511 atoms 1969 1970100.6% CPU use with 1 MPI tasks x no OpenMP threads 1971Setting up Verlet run ... 1972 Unit style : metal 1973 Current step : 1800 1974 Time step : 0.001 1975Memory usage per processor = 5.71082 Mbytes 1976Step Temp PotEng c_pe Press v_press 1977 1800 1803.381 -2078.3912 -2078.3912 10681.114 -10681.114 1978 1810 1776.0862 -2075.3718 -2075.3718 11980.278 -11980.278 1979 1820 1791.2868 -2075.2258 -2075.2258 12018.946 -12018.946 1980 1830 1904.8204 -2081.6467 -2081.6467 13053.869 -13053.869 1981 1840 1935.5627 -2082.8175 -2082.8175 14057.411 -14057.411 1982 1850 1873.6878 -2078.1615 -2078.1615 13426.734 -13426.734 1983 1860 1896.7764 -2079.315 -2079.315 13407.258 -13407.258 1984 1870 1898.0472 -2079.1981 -2079.1981 13300.289 -13300.289 1985 1880 1805.1991 -2073.0038 -2073.0038 12579.868 -12579.868 1986 1890 1829.9331 -2074.6069 -2074.6069 11685.855 -11685.855 1987 1900 1872.1318 -2077.4139 -2077.4139 11327.749 -11327.749 1988Loop time of 0.30328 on 1 procs for 100 steps with 511 atoms 1989 199099.9% CPU use with 1 MPI tasks x no OpenMP threads 1991Setting up cg style minimization ... 1992 Unit style : metal 1993Memory usage per processor = 6.83582 Mbytes 1994Step Temp PotEng c_pe Press v_press 1995 1900 1872.1318 -2077.4139 -2077.4139 11327.749 -11327.749 1996 1920 1872.1318 -2213.3072 -2213.3072 9472.1565 -9472.1565 1997Loop time of 0.0449181 on 1 procs for 20 steps with 511 atoms 1998 1999100.2% CPU use with 1 MPI tasks x no OpenMP threads 2000Setting up Verlet run ... 2001 Unit style : metal 2002 Current step : 1900 2003 Time step : 0.001 2004Memory usage per processor = 5.71082 Mbytes 2005Step Temp PotEng c_pe Press v_press 2006 1900 1872.1318 -2077.6965 -2077.6965 12376.094 -12376.094 2007 1910 1870.595 -2077.7037 -2077.7037 12790.018 -12790.018 2008 1920 1820.78 -2074.6052 -2074.6052 13182.275 -13182.275 2009 1930 1834.7542 -2075.7299 -2075.7299 13253.653 -13253.653 2010 1940 1866.8675 -2078.091 -2078.091 13983.49 -13983.49 2011 1950 1812.2071 -2074.7736 -2074.7736 14636.814 -14636.814 2012 1960 1840.8195 -2076.9583 -2076.9583 13962.668 -13962.668 2013 1970 1868.2848 -2079.1171 -2079.1171 13238.401 -13238.401 2014 1980 1826.9862 -2076.7829 -2076.7829 13657.369 -13657.369 2015 1990 1902.6219 -2082.2103 -2082.2103 14063.782 -14063.782 2016 2000 1966.4041 -2087.0031 -2087.0031 13804.311 -13804.311 2017Loop time of 0.304998 on 1 procs for 100 steps with 511 atoms 2018 2019100.0% CPU use with 1 MPI tasks x no OpenMP threads 2020Setting up cg style minimization ... 2021 Unit style : metal 2022Memory usage per processor = 6.83582 Mbytes 2023Step Temp PotEng c_pe Press v_press 2024 2000 1966.4041 -2087.0031 -2087.0031 13804.311 -13804.311 2025 2018 1966.4041 -2213.3071 -2213.3071 10119.291 -10119.291 2026Loop time of 0.0424519 on 1 procs for 18 steps with 511 atoms 2027 202898.9% CPU use with 1 MPI tasks x no OpenMP threads 2029Setting up Verlet run ... 2030 Unit style : metal 2031 Current step : 2000 2032 Time step : 0.001 2033Memory usage per processor = 5.71082 Mbytes 2034Step Temp PotEng c_pe Press v_press 2035 2000 1966.4041 -2087.0031 -2087.0031 13804.311 -13804.311 2036Setting up Verlet run ... 2037 Unit style : metal 2038 Current step : 2000 2039 Time step : 0.001 2040Memory usage per processor = 5.71082 Mbytes 2041Step Temp PotEng c_pe Press v_press 2042 2000 1800 -2083.0214 -2083.0214 12356.844 -12356.844 2043 2010 1746.9752 -2080.1126 -2080.1126 12942.732 -12942.732 2044Loop time of 0.029676 on 1 procs for 10 steps with 511 atoms 2045 2046101.1% CPU use with 1 MPI tasks x no OpenMP threads 2047Setting up cg style minimization ... 2048 Unit style : metal 2049Memory usage per processor = 6.83582 Mbytes 2050Step Temp PotEng c_pe Press v_press 2051 2010 1746.9752 -2080.1126 -2080.1126 12942.732 -12942.732 2052 2033 1746.9752 -2213.2919 -2213.2919 8605.2531 -8605.2531 2053Loop time of 0.054208 on 1 procs for 23 steps with 511 atoms 2054 205599.6% CPU use with 1 MPI tasks x no OpenMP threads 2056Setting up Verlet run ... 2057 Unit style : metal 2058 Current step : 2010 2059 Time step : 0.001 2060Memory usage per processor = 5.71082 Mbytes 2061Step Temp PotEng c_pe Press v_press 2062 2010 1800 -2080.1126 -2080.1126 13306.91 -13306.91 2063 2020 1788.0843 -2079.8523 -2079.8523 12918.122 -12918.122 2064Loop time of 0.029942 on 1 procs for 10 steps with 511 atoms 2065 2066100.2% CPU use with 1 MPI tasks x no OpenMP threads 2067Setting up cg style minimization ... 2068 Unit style : metal 2069Memory usage per processor = 6.83582 Mbytes 2070Step Temp PotEng c_pe Press v_press 2071 2020 1788.0843 -2079.8523 -2079.8523 12918.122 -12918.122 2072 2037 1788.0843 -2213.3097 -2213.3097 8895.8223 -8895.8223 2073Loop time of 0.0402799 on 1 procs for 17 steps with 511 atoms 2074 207599.3% CPU use with 1 MPI tasks x no OpenMP threads 2076Setting up Verlet run ... 2077 Unit style : metal 2078 Current step : 2020 2079 Time step : 0.001 2080Memory usage per processor = 5.71082 Mbytes 2081Step Temp PotEng c_pe Press v_press 2082 2020 1800 -2079.8523 -2079.8523 12999.96 -12999.96 2083 2030 1766.8371 -2078.1414 -2078.1414 12802.68 -12802.68 2084Loop time of 0.0304358 on 1 procs for 10 steps with 511 atoms 2085 208698.6% CPU use with 1 MPI tasks x no OpenMP threads 2087Setting up cg style minimization ... 2088 Unit style : metal 2089Memory usage per processor = 6.83582 Mbytes 2090Step Temp PotEng c_pe Press v_press 2091 2030 1766.8371 -2078.1414 -2078.1414 12802.68 -12802.68 2092 2047 1766.8371 -2213.3131 -2213.3131 8748.0798 -8748.0798 2093Loop time of 0.0398581 on 1 procs for 17 steps with 511 atoms 2094 2095100.3% CPU use with 1 MPI tasks x no OpenMP threads 2096Setting up Verlet run ... 2097 Unit style : metal 2098 Current step : 2030 2099 Time step : 0.001 2100Memory usage per processor = 5.71082 Mbytes 2101Step Temp PotEng c_pe Press v_press 2102 2030 1800 -2078.1414 -2078.1414 13030.445 -13030.445 2103 2040 1731.2732 -2073.9982 -2073.9982 12883.354 -12883.354 2104Loop time of 0.0308568 on 1 procs for 10 steps with 511 atoms 2105 210697.2% CPU use with 1 MPI tasks x no OpenMP threads 2107Setting up cg style minimization ... 2108 Unit style : metal 2109Memory usage per processor = 6.83582 Mbytes 2110Step Temp PotEng c_pe Press v_press 2111 2040 1731.2732 -2073.9982 -2073.9982 12883.354 -12883.354 2112 2058 1731.2732 -2213.3122 -2213.3122 8516.5899 -8516.5899 2113Loop time of 0.0415149 on 1 procs for 18 steps with 511 atoms 2114 211598.7% CPU use with 1 MPI tasks x no OpenMP threads 2116Setting up Verlet run ... 2117 Unit style : metal 2118 Current step : 2040 2119 Time step : 0.001 2120Memory usage per processor = 5.71082 Mbytes 2121Step Temp PotEng c_pe Press v_press 2122 2040 1800 -2073.9982 -2073.9982 13355.375 -13355.375 2123 2050 1882.6931 -2079.8309 -2079.8309 13370.759 -13370.759 2124Loop time of 0.0303671 on 1 procs for 10 steps with 511 atoms 2125 212695.5% CPU use with 1 MPI tasks x no OpenMP threads 2127Setting up cg style minimization ... 2128 Unit style : metal 2129Memory usage per processor = 6.83582 Mbytes 2130Step Temp PotEng c_pe Press v_press 2131 2050 1882.6931 -2079.8309 -2079.8309 13370.759 -13370.759 2132 2070 1882.6931 -2213.3038 -2213.3038 9546.2812 -9546.2812 2133Loop time of 0.0454619 on 1 procs for 20 steps with 511 atoms 2134 213599.0% CPU use with 1 MPI tasks x no OpenMP threads 2136Setting up Verlet run ... 2137 Unit style : metal 2138 Current step : 2040 2139 Time step : 0.001 2140Memory usage per processor = 5.71082 Mbytes 2141Step Temp PotEng c_pe Press v_press 2142 2040 1800 -2073.9982 -2073.9982 13355.375 -13355.375 2143 2050 1873.0586 -2079.2452 -2079.2452 13194.201 -13194.201 2144Loop time of 0.0301619 on 1 procs for 10 steps with 511 atoms 2145 214699.5% CPU use with 1 MPI tasks x no OpenMP threads 2147Setting up cg style minimization ... 2148 Unit style : metal 2149Memory usage per processor = 6.83582 Mbytes 2150Step Temp PotEng c_pe Press v_press 2151 2050 1873.0586 -2079.2452 -2079.2452 13194.201 -13194.201 2152 2068 1873.0586 -2213.3105 -2213.3105 9479.1571 -9479.1571 2153Loop time of 0.042208 on 1 procs for 18 steps with 511 atoms 2154 215599.5% CPU use with 1 MPI tasks x no OpenMP threads 2156Setting up Verlet run ... 2157 Unit style : metal 2158 Current step : 2050 2159 Time step : 0.001 2160Memory usage per processor = 5.71082 Mbytes 2161Step Temp PotEng c_pe Press v_press 2162 2050 1800 -2079.2452 -2079.2452 12692.43 -12692.43 2163 2060 1839.3366 -2082.2941 -2082.2941 13500.509 -13500.509 2164Loop time of 0.029737 on 1 procs for 10 steps with 511 atoms 2165 216697.5% CPU use with 1 MPI tasks x no OpenMP threads 2167Setting up cg style minimization ... 2168 Unit style : metal 2169Memory usage per processor = 6.83582 Mbytes 2170Step Temp PotEng c_pe Press v_press 2171 2060 1839.3366 -2082.2941 -2082.2941 13500.509 -13500.509 2172 2078 1839.3366 -2213.3091 -2213.3091 9244.5653 -9244.5653 2173Loop time of 0.0422058 on 1 procs for 18 steps with 511 atoms 2174 217599.5% CPU use with 1 MPI tasks x no OpenMP threads 2176Setting up Verlet run ... 2177 Unit style : metal 2178 Current step : 2060 2179 Time step : 0.001 2180Memory usage per processor = 5.71082 Mbytes 2181Step Temp PotEng c_pe Press v_press 2182 2060 1800 -2082.2941 -2082.2941 13230.343 -13230.343 2183 2070 1812.0102 -2083.5507 -2083.5507 12608.142 -12608.142 2184Loop time of 0.030041 on 1 procs for 10 steps with 511 atoms 2185 218699.8% CPU use with 1 MPI tasks x no OpenMP threads 2187Setting up cg style minimization ... 2188 Unit style : metal 2189Memory usage per processor = 6.83582 Mbytes 2190Step Temp PotEng c_pe Press v_press 2191 2070 1812.0102 -2083.5507 -2083.5507 12608.142 -12608.142 2192 2087 1812.0102 -2213.3012 -2213.3012 9057.8505 -9057.8505 2193Loop time of 0.040554 on 1 procs for 17 steps with 511 atoms 2194 219598.6% CPU use with 1 MPI tasks x no OpenMP threads 2196Setting up Verlet run ... 2197 Unit style : metal 2198 Current step : 2070 2199 Time step : 0.001 2200Memory usage per processor = 5.71082 Mbytes 2201Step Temp PotEng c_pe Press v_press 2202 2070 1800 -2083.5507 -2083.5507 12525.655 -12525.655 2203 2080 1786.8296 -2083.1364 -2083.1364 12637.816 -12637.816 2204Loop time of 0.0302081 on 1 procs for 10 steps with 511 atoms 2205 2206102.6% CPU use with 1 MPI tasks x no OpenMP threads 2207Setting up cg style minimization ... 2208 Unit style : metal 2209Memory usage per processor = 6.83582 Mbytes 2210Step Temp PotEng c_pe Press v_press 2211 2080 1786.8296 -2083.1364 -2083.1364 12637.816 -12637.816 2212 2097 1786.8296 -2213.3074 -2213.3074 8885.1611 -8885.1611 2213Loop time of 0.040024 on 1 procs for 17 steps with 511 atoms 2214 221599.9% CPU use with 1 MPI tasks x no OpenMP threads 2216Setting up Verlet run ... 2217 Unit style : metal 2218 Current step : 2080 2219 Time step : 0.001 2220Memory usage per processor = 5.71082 Mbytes 2221Step Temp PotEng c_pe Press v_press 2222 2080 1800 -2083.1364 -2083.1364 12728.272 -12728.272 2223 2090 1814.9037 -2084.5568 -2084.5568 12946.336 -12946.336 2224Loop time of 0.029815 on 1 procs for 10 steps with 511 atoms 2225 2226100.6% CPU use with 1 MPI tasks x no OpenMP threads 2227Setting up cg style minimization ... 2228 Unit style : metal 2229Memory usage per processor = 6.83582 Mbytes 2230Step Temp PotEng c_pe Press v_press 2231 2090 1814.9037 -2084.5568 -2084.5568 12946.336 -12946.336 2232 2110 1814.9037 -2213.2954 -2213.2954 9079.141 -9079.141 2233Loop time of 0.047776 on 1 procs for 20 steps with 511 atoms 2234 2235100.5% CPU use with 1 MPI tasks x no OpenMP threads 2236Setting up Verlet run ... 2237 Unit style : metal 2238 Current step : 2080 2239 Time step : 0.001 2240Memory usage per processor = 5.71082 Mbytes 2241Step Temp PotEng c_pe Press v_press 2242 2080 1800 -2083.1364 -2083.1364 12728.272 -12728.272 2243 2090 1807.3685 -2084.0342 -2084.0342 12519.024 -12519.024 2244Loop time of 0.0293188 on 1 procs for 10 steps with 511 atoms 2245 2246102.3% CPU use with 1 MPI tasks x no OpenMP threads 2247Setting up cg style minimization ... 2248 Unit style : metal 2249Memory usage per processor = 6.83582 Mbytes 2250Step Temp PotEng c_pe Press v_press 2251 2090 1807.3685 -2084.0342 -2084.0342 12519.024 -12519.024 2252 2108 1807.3685 -2213.3124 -2213.3124 9031.6368 -9031.6368 2253Loop time of 0.0431552 on 1 procs for 18 steps with 511 atoms 2254 225599.6% CPU use with 1 MPI tasks x no OpenMP threads 2256Setting up Verlet run ... 2257 Unit style : metal 2258 Current step : 2090 2259 Time step : 0.001 2260Memory usage per processor = 5.71082 Mbytes 2261Step Temp PotEng c_pe Press v_press 2262 2090 1800 -2084.0342 -2084.0342 12468.417 -12468.417 2263 2100 1811.2907 -2085.1912 -2085.1912 12216.944 -12216.944 2264Loop time of 0.0298321 on 1 procs for 10 steps with 511 atoms 2265 2266100.5% CPU use with 1 MPI tasks x no OpenMP threads 2267Setting up cg style minimization ... 2268 Unit style : metal 2269Memory usage per processor = 6.83582 Mbytes 2270Step Temp PotEng c_pe Press v_press 2271 2100 1811.2907 -2085.1912 -2085.1912 12216.944 -12216.944 2272 2119 1811.2907 -2213.3011 -2213.3011 9054.5635 -9054.5635 2273Loop time of 0.0457549 on 1 procs for 19 steps with 511 atoms 2274 2275100.5% CPU use with 1 MPI tasks x no OpenMP threads 2276Setting up Verlet run ... 2277 Unit style : metal 2278 Current step : 2000 2279 Time step : 0.001 2280Memory usage per processor = 5.71082 Mbytes 2281Step Temp PotEng c_pe Press v_press 2282 2000 1811.2907 -2085.1912 -2085.1912 12216.944 -12216.944 2283 2010 1760.2032 -2082.2019 -2082.2019 13656.192 -13656.192 2284 2020 1842.3756 -2087.9814 -2087.9814 14035.241 -14035.241 2285 2030 1863.9496 -2089.8078 -2089.8078 13109.455 -13109.455 2286 2040 1764.9495 -2083.7214 -2083.7214 12112.658 -12112.658 2287 2050 1741.1104 -2082.5421 -2082.5421 11608.551 -11608.551 2288 2060 1746.8855 -2083.2282 -2083.2282 11769.066 -11769.066 2289 2070 1768.312 -2084.8799 -2084.8799 12234.254 -12234.254 2290 2080 1770.4652 -2085.2112 -2085.2112 12487.005 -12487.005 2291 2090 1780.0577 -2085.9973 -2085.9973 11957.188 -11957.188 2292 2100 1762.0263 -2084.9344 -2084.9344 11720.251 -11720.251 2293Loop time of 0.30276 on 1 procs for 100 steps with 511 atoms 2294 229599.7% CPU use with 1 MPI tasks x no OpenMP threads 2296Setting up cg style minimization ... 2297 Unit style : metal 2298Memory usage per processor = 6.83582 Mbytes 2299Step Temp PotEng c_pe Press v_press 2300 2100 1762.0263 -2084.9344 -2084.9344 11720.251 -11720.251 2301 2117 1762.0263 -2213.3066 -2213.3066 8720.0208 -8720.0208 2302Loop time of 0.0403042 on 1 procs for 17 steps with 511 atoms 2303 230499.2% CPU use with 1 MPI tasks x no OpenMP threads 2305Setting up Verlet run ... 2306 Unit style : metal 2307 Current step : 2100 2308 Time step : 0.001 2309Memory usage per processor = 5.71082 Mbytes 2310Step Temp PotEng c_pe Press v_press 2311 2100 1762.0263 -2082.5424 -2082.5424 12878.335 -12878.335 2312 2313PRD done 2314Loop time of 13.6702 on 1 procs for 17 steps with 511 atoms 2315 2316102.1% CPU use with 1 MPI tasks x no OpenMP threads 2317 2318PRD stats: 2319 Dephase time (%) = 2.34775 (17.1743) 2320 Dynamics time (%) = 6.07127 (44.4125) 2321 Quench time (%) = 4.10874 (30.0562) 2322 Comm time (%) = 0.264461 (1.93458) 2323 Output time (%) = 0 (0) 2324 Other time (%) = 1.19839 (8.76647) 2325 2326MPI task timing breakdown: 2327Section | min time | avg time | max time |%varavg| %total 2328--------------------------------------------------------------- 2329Pair | 12.182 | 12.182 | 12.182 | 0.0 | 89.11 2330Neigh | 0.19607 | 0.19607 | 0.19607 | 0.0 | 1.43 2331Comm | 0.038252 | 0.038252 | 0.038252 | 0.0 | 0.28 2332Output | 0.015841 | 0.015841 | 0.015841 | 0.0 | 0.12 2333Modify | 0.039491 | 0.039491 | 0.039491 | 0.0 | 0.29 2334Other | | 1.198 | | | 8.77 2335 2336Nlocal: 511 ave 511 max 511 min 2337Histogram: 1 0 0 0 0 0 0 0 0 0 2338Nghost: 1016 ave 1016 max 1016 min 2339Histogram: 1 0 0 0 0 0 0 0 0 0 2340Neighs: 0 ave 0 max 0 min 2341Histogram: 1 0 0 0 0 0 0 0 0 0 2342FullNghs: 13454 ave 13454 max 13454 min 2343Histogram: 1 0 0 0 0 0 0 0 0 0 2344 2345Total # of neighbors = 13454 2346Ave neighs/atom = 26.3288 2347Neighbor list builds = 98 2348Dangerous builds = 0 2349Total wall time: 0:00:13 2350