1 2 3 4 5 n w A R G O S Author T.P.Straatsma 6 High Performance Computational Chemistry 7 Environmental Molecular Sciences Laboratory 8 Pacific Northwest National Laboratory 9 10 Copyright 1995, 1996, 1997 11 Pacific Northwest National Laboratory 12 Environmental Molecular Sciences Laboratory 13 14 This is a parallelized version of the ARGOS molecular simulation software 15 Copyright 1989,1995 T.P.Straatsma, and provided under license 16 17 MOLECULAR DYNAMICS SIMULATION 18 19 Title input NWChem:nwARGOS input Creation date 97/08/27 20 Creation time 14:18:39 21 22 Title topology nwArgos test topology Creation date 96/09/30 23 generated by nwtop Creation time 20:33:00 24 test 25 Title coordinates NWChem:nwARGOS input Creation date 97/03/26 26 Creation time 00:00:43 27 28 Today's date 97/08/27 29 Today's time 14:18:39 30 31 32 33 34 FORCE FIELD amber 35 36 37 38 39 40 ATOMIC DATA 97/08/27 14:18:40 41 42 Number Type Mass Type Mass Type Mass 43 a.m.u. a.m.u. a.m.u. 44 45 1 OW 15.99940 OW 15.99940 OW 15.99940 46 2 HW 1.00800 HW 1.00800 HW 1.00800 47 48 49 GENERAL SYSTEM INFORMATION 97/08/27 14:18:40 50 51 Solvent Solute Total 52 53 Number of atoms 648 0 648 54 Number of centers 648 0 648 55 Number of molecules 216 0 216 56 Number of dynamical atoms 648 0 648 57 Number of non dynamical atoms 0 0 0 58 Number of bonds 3 0 3 59 Number of constraints 3 0 3 60 Number of angles 0 0 0 61 Number of proper dihedral angles 0 0 0 62 Number of improper dihedral angles 0 0 0 63 Number of third neighbor atom pairs 0 0 0 64 Number of non-bonded intramolecular atom pairs 0 0 0 65 Number of excluded atom pairs 0 0 66 Number of degrees of freedom 1296.000 0.000 1296 67 68 69 70 Special solute bonded interactions 71 72 Constr 73 74 Number of bonds 0 75 Number of angles 0 76 Number of proper dihedrals 0 77 Number of improper dihedrals 0 78 79 Dimension of the box in nm 1.908650 1.908650 1.908650 80 81 Tolerance SHAKE solvent 0.000100 82 solute 0.000100 83 84 Cut off radii in nm short range long range 85 neutral neutral charged neutral neutral charged 86 neutral charged charged neutral charged charged 87 solvent-solvent 0.900000 0.900000 88 solute -solvent 0.900000 0.900000 0.900000 0.900000 89 solute -solute 0.900000 0.900000 0.900000 0.900000 0.900000 0.900000 90 qmmm boundary 0.900000 91 92 Coulombic third neighbor scaling factor Coulombic interactions 1.000000 93 Relative dielectric constant 1.000000 94 95 Self consistent induced dipole moments with tolerance in iteratively determined polarization charge displacement of 0.001000 nm 96 97 98 SCF polarization catastrophe prevention factor 0.000000 99 100 Periodic boundary conditions applied 101 102 103 Leap frog integration algorithm 104 105 106 107 MOLECULAR DYNAMICS PARAMETERS 97/08/27 14:18:40 108 109 Sequence number 0 Time 0.00000 ps 110 Calculation type 1 Time step 0.00100 ps 111 External pressure 1.025000E+05 Pa 112 Number of equilibration steps 0 Compressibility 4.530000E-10 m**2/N 113 Number of data gathering steps 10 Pressure relaxation time 4.000000E-01 ps 114 External temperature 298.15000 K 115 Temperature relaxation time 0.10000 ps 116 117 Frequency output statistics 10 118 Frequency updating restart file 0 119 Frequency step output 1 120 Frequency recording coordinates 0 121 Frequency recording solute coordinates 0 122 Frequency recording induced dipoles 0 123 Frequency recording solute induced dipoles 0 124 Frequency recording properties 0 125 Frequency recording velocities 0 126 Frequency recording solute velocities 0 127 Frequency centering box 0 128 Frequency box center of mass motion removal 0 129 Frequency solvent-solvent pairlist 1 130 Frequency solvent-solvent long range forces 1 131 No switching function used 132 133 Isothermal isobaric (NpT) ensemble 134 135 136 137 CALCULATION TYPE 138 139 This is an initial job with 0 equilibration and 10 data gathering steps 140 141 142 DIMENSIONS AT INITIALIZATION 97/08/27 14:18:40 143 144 MAT : max number of atom types 2 MAXW : max length of work arrays 384 145 MWM : max number of solvent molecules 384 MSM : max number of solute molecules 5 146 MWA : max number of solvent atoms 3 MSA : max number of solute atoms 1 147 MWB : max number of solvent bonds 3 MSB : max number of solute bonds 1 148 MWH : max number of solvent angles 1 MSH : max number of solute angles 1 149 MWD : max number of solvent proper dihedrals 1 MSD : max number of solute proper dihedrals 6 150 MWO : max number of solvent improper dihedrals 1 MSO : max number of solute improper dihedrals 1 151 MSG : max number of solute groups 1 152 MSS : max number of solute segments 1 153 MPN : max length of property arrays 236 154 MGC : max number RDF contributions 1 SMALL : small real number 1.00E-12 155 MGR : max number RDF's 1 TINY : tiny real number 1.00E-14 156 MGL : max length RDF's 1 SIL : sin(dihedral) algorithm change 0.001000 157 MSHITW: max number solvent SHAKE iterations 100 MSHITS: max number solute SHAKE iterations 100 158 159 160 SPACIAL DECOMPOSITION INFORMATION 97/08/27 14:18:40 161 162 163 Largest number of sub-boxes in one dimension 2 164 Largest number of sub-boxes per node 8 165 166 Number of additional sub-boxes per node 6 167 168 No load balancing 169 170 Number of nodes 1 divided 1 x 1 x 1 171 Number of boxes 8 divided 2 x 2 x 2 172 173 Initial distribution of box-box pairs 174 175 Node Pairs 176 0 36 177 178 Initial number of solvent molecules 179 180 Node nwm 181 0 216 182 183 Initial number of solute atoms 184 185 Node nsa 186 0 0 187 188 MOLECULAR DYNAMICS TIME STEP INFORMATION 97/08/27 14:18:41 189 190 Time Temp Pres Volume Tscal Pscal U(Cou) U(L-J) U(pot) U(kin) U(tot) 191 ps K Pa nm**3 kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol 192 U(bnd) U(ang) U(dih) Ui(Cou) Ui(L-J) Uw(Cou) Uw(L-J) U(kin) U(pot) U(tot) 193 kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol 194 195 0.00100 288.31-3.07E+07 6.953 1.0000 1.0000-8.2280E+03 1.3910E+03-6.8370E+03 1.5533E+03-5.2837E+03 6 0 196 Solvent 0.000 0.000 0.000 0.000 0.000 -38.093 6.440 7.191 -31.653 -24.462 197 0.00200 288.18-3.27E+07 6.953 1.0002 1.0000-8.2268E+03 1.3894E+03-6.8375E+03 1.5526E+03-5.2849E+03 3 0 198 Solvent 0.000 0.000 0.000 0.000 0.000 -38.087 6.432 7.188 -31.655 -24.467 199 0.00300 288.60-3.59E+07 6.952 1.0002 1.0000-8.2281E+03 1.3874E+03-6.8406E+03 1.5549E+03-5.2858E+03 3 0 200 Solvent 0.000 0.000 0.000 0.000 0.000 -38.093 6.423 7.198 -31.670 -24.471 201 0.00400 289.44-4.03E+07 6.952 1.0002 1.0000-8.2317E+03 1.3851E+03-6.8466E+03 1.5594E+03-5.2871E+03 4 0 202 Solvent 0.000 0.000 0.000 0.000 0.000 -38.110 6.413 7.220 -31.697 -24.477 203 0.00500 290.60-4.42E+07 6.952 1.0002 1.0000-8.2338E+03 1.3825E+03-6.8512E+03 1.5657E+03-5.2855E+03 4 0 204 Solvent 0.000 0.000 0.000 0.000 0.000 -38.119 6.401 7.249 -31.719 -24.470 205 0.00600 291.98-4.88E+07 6.951 1.0001 1.0000-8.2369E+03 1.3797E+03-6.8572E+03 1.5731E+03-5.2841E+03 4 0 206 Solvent 0.000 0.000 0.000 0.000 0.000 -38.134 6.388 7.283 -31.746 -24.463 207 0.00700 293.46-5.45E+07 6.951 1.0001 1.0000-8.2423E+03 1.3766E+03-6.8658E+03 1.5811E+03-5.2847E+03 4 0 208 Solvent 0.000 0.000 0.000 0.000 0.000 -38.159 6.373 7.320 -31.786 -24.466 209 0.00800 294.93-6.05E+07 6.950 1.0001 1.0000-8.2482E+03 1.3733E+03-6.8750E+03 1.5890E+03-5.2859E+03 4 0 210 Solvent 0.000 0.000 0.000 0.000 0.000 -38.186 6.358 7.357 -31.828 -24.472 211 0.00900 296.31-6.55E+07 6.950 1.0001 1.0000-8.2511E+03 1.3697E+03-6.8814E+03 1.5965E+03-5.2849E+03 4 0 212 Solvent 0.000 0.000 0.000 0.000 0.000 -38.199 6.341 7.391 -31.858 -24.467 213 0.01000 297.54-7.08E+07 6.949 1.0000 1.0000-8.2545E+03 1.3659E+03-6.8885E+03 1.6030E+03-5.2855E+03 4 0 214 Solvent 0.000 0.000 0.000 0.000 0.000 -38.215 6.324 7.422 -31.891 -24.470 215 216 MOLECULAR DYNAMICS STATISTICAL INFORMATION 97/08/27 14:18:46 217 218 Statistics over last 10 steps Statistics over last 10 steps 219 Average RMS fluct Drift/ps Average RMS fluct Drift/ps 220 221 Number solvent-solvent interactions 1.01705E+04 5.29623E+00 1.46061E+03 1.01705E+04 5.29623E+00 1.46061E+03 222 Number solvent-solvent cycles 1.00000E+00 1.17804E-08 7.40149E-14 1.00000E+00 1.17804E-08 7.40149E-14 223 Number of available solvent molecules 1.38100E+02 3.00000E-01 -5.45455E+01 1.38100E+02 3.00000E-01 -5.45455E+01 224 Number of solvent SHAKE iterations 3.30000E+01 0.00000E+00 1.85037E-12 3.30000E+01 0.00000E+00 1.85037E-12 225 Number of polarization SCF iterations 4.00000E+00 7.74597E-01 -3.63636E+01 4.00000E+00 7.74597E-01 -3.63636E+01 226 Box length X 1.90849E+00 1.04576E-04 -3.61323E-02 1.90849E+00 1.04576E-04 -3.61323E-02 nm 227 Box length Y 1.90849E+00 1.04576E-04 -3.61323E-02 1.90849E+00 1.04576E-04 -3.61323E-02 nm 228 Box length Z 1.90849E+00 1.04576E-04 -3.61323E-02 1.90849E+00 1.04576E-04 -3.61323E-02 nm 229 Volume 6.95131E+00 1.14268E-03 -3.94811E-01 6.95131E+00 1.14268E-03 -3.94811E-01 nm**3 230 Mass density 9.29581E+02 1.52815E-01 5.27990E+01 9.29581E+02 1.52815E-01 5.27990E+01 kg/m**3 231 Pressure -4.83771E+07 1.33366E+07 -4.61273E+09 -4.83771E+07 1.33366E+07 -4.61273E+09 Pa 232 Pressure scaling 9.99982E-01 5.03475E-06 -1.74137E-03 9.99982E-01 5.03475E-06 -1.74137E-03 233 Temperature 2.92820E+02 3.48203E+00 1.19976E+03 2.92820E+02 3.48203E+00 1.19976E+03 K 234 Temperature (corrected) 2.91934E+02 3.29097E+00 1.12213E+03 2.91934E+02 3.29097E+00 1.12213E+03 K 235 Temperature translations 1.42560E+02 1.67792E-01 3.35459E+01 1.42560E+02 1.67792E-01 3.35459E+01 K 236 Temperature rotations 1.49374E+02 3.17338E+00 1.08858E+03 1.49374E+02 3.17338E+00 1.08858E+03 K 237 Temperature scaling 1.00011E+00 5.91267E-05 -7.27289E-03 1.00011E+00 5.91267E-05 -7.27289E-03 238 Energy polarization -1.75782E+03 1.17502E+00 2.84213E+02 -1.75782E+03 1.17502E+00 2.84213E+02 kJ/mol 239 Energy Coulombic -8.23814E+03 9.73545E+00 -3.29652E+03 -8.23814E+03 9.73545E+00 -3.29652E+03 kJ/mol 240 Energy Lennard-Jones 1.38006E+03 8.10274E+00 -2.80064E+03 1.38006E+03 8.10274E+00 -2.80064E+03 kJ/mol 241 Energy potential -6.85808E+03 1.77935E+01 -6.09716E+03 -6.85808E+03 1.77935E+01 -6.09716E+03 kJ/mol 242 Energy kinetic 1.57286E+03 1.77309E+01 6.04574E+03 1.57286E+03 1.77309E+01 6.04574E+03 kJ/mol 243 Energy kinetic translations 7.68077E+02 9.04018E-01 1.80737E+02 7.68077E+02 9.04018E-01 1.80737E+02 kJ/mol 244 Energy kinetic rotations 8.04787E+02 1.70974E+01 5.86500E+03 8.04787E+02 1.70974E+01 5.86500E+03 kJ/mol 245 Energy kinetic translations * virial 1.64654E+06 1.29996E+05 4.48495E+07 1.64654E+06 1.29996E+05 4.48495E+07 (kJ/mol)**2 246 Energy kinetic rotations * virial 1.72799E+06 1.72167E+05 5.93314E+07 1.72799E+06 1.72167E+05 5.93314E+07 (kJ/mol)**2 247 Energy total -5.28521E+03 9.33363E-01 -5.14201E+01 -5.28521E+03 9.33363E-01 -5.14201E+01 kJ/mol 248 Virial total 2.14359E+03 1.67401E+02 5.78364E+04 2.14359E+03 1.67401E+02 5.78364E+04 kJ/mol 249 pV total -2.02502E+02 5.57925E+01 -1.92973E+04 -2.02502E+02 5.57925E+01 -1.92973E+04 kJ/mol 250 Enthalpy -5.48771E+03 5.59091E+01 -1.93487E+04 -5.48771E+03 5.59091E+01 -1.93487E+04 kJ/mol 251 Displacement by pressure scaling 4.78812E-03 1.67359E-05 -5.82121E-03 4.78812E-03 1.67359E-05 -5.82121E-03 nm 252 Energy solvent inter Coulombic -8.23814E+03 9.73545E+00 -3.29652E+03 -8.23814E+03 9.73545E+00 -3.29652E+03 kJ/mol 253 Energy solvent inter Lennard-Jones 1.38006E+03 8.10274E+00 -2.80064E+03 1.38006E+03 8.10274E+00 -2.80064E+03 kJ/mol 254 Energy solvent polarization -1.75782E+03 1.17502E+00 2.84213E+02 -1.75782E+03 1.17502E+00 2.84213E+02 kJ/mol 255 Energy solvent kinetic translations 7.68077E+02 9.04018E-01 1.80737E+02 7.68077E+02 9.04018E-01 1.80737E+02 kJ/mol 256 Energy solvent kinetic 1.57286E+03 1.77309E+01 6.04574E+03 1.57286E+03 1.77309E+01 6.04574E+03 kJ/mol 257 Energy solvent potential -6.85808E+03 1.77935E+01 -6.09716E+03 -6.85808E+03 1.77935E+01 -6.09716E+03 kJ/mol 258 Energy solvent total -5.28521E+03 9.33363E-01 -5.14201E+01 -5.28521E+03 9.33363E-01 -5.14201E+01 kJ/mol 259 Virial solvent 2.14359E+03 1.67401E+02 5.78364E+04 2.14359E+03 1.67401E+02 5.78364E+04 kJ/mol 260 Energy solvent kinetic uncorrected 1.57764E+03 1.87603E+01 6.46399E+03 1.57764E+03 1.87603E+01 6.46399E+03 kJ/mol 261 Energy kinetic uncorrected 1.57764E+03 1.87603E+01 6.46399E+03 1.57764E+03 1.87603E+01 6.46399E+03 kJ/mol 262 Mean square displacement solvent /6 2.51185E-06 2.10931E-06 7.16041E-04 2.51185E-06 2.10931E-06 7.16041E-04 nm**2 263 Diffusion constant solvent 3.59220E-10 1.86664E-10 6.49875E-08 3.59220E-10 1.86664E-10 6.49875E-08 m**2/s 264 Virial tensor element (1,1) 7.30270E+02 1.81206E+02 6.28774E+04 7.30270E+02 1.81206E+02 6.28774E+04 kJ/mol 265 Virial tensor element (2,2) 7.10305E+02 2.36298E+01 -7.95162E+03 7.10305E+02 2.36298E+01 -7.95162E+03 kJ/mol 266 Virial tensor element (3,3) 7.03016E+02 1.37653E+01 2.91069E+03 7.03016E+02 1.37653E+01 2.91069E+03 kJ/mol 267 Pressure tensor element (1,1) -6.84406E+07 4.00674E+07 -8.28618E+09 -6.84406E+07 4.00674E+07 -8.28618E+09 Pa 268 Pressure tensor element (2,2) -6.34188E+07 3.80319E+07 8.01730E+09 -6.34188E+07 3.80319E+07 8.01730E+09 Pa 269 Pressure tensor element (3,3) -5.00281E+07 3.98728E+07 6.47958E+09 -5.00281E+07 3.98728E+07 6.47958E+09 Pa 270 Kinetic energy element (1,1) 2.47024E+02 2.64869E+00 9.20319E+02 2.47024E+02 2.64869E+00 9.20319E+02 kJ/mol 271 Kinetic energy element (2,2) 2.46731E+02 2.52173E+00 -8.72014E+02 2.46731E+02 2.52173E+00 -8.72014E+02 kJ/mol 272 Kinetic energy element (3,3) 2.74323E+02 4.75107E-01 1.32432E+02 2.74323E+02 4.75107E-01 1.32432E+02 kJ/mol 273 274 275 TIMING ANALYSIS 97/08/27 14:18:46 276 277 278 279 280 Timing analysis for node 0 281 282 Number Total CPUtime Percent Percent 283 of CPUtime per process total 284 calls call CPUtime CPUtime 285 286 total 1 6.798 0.680 104.585 100.000 287 arg_setup (Setup phase) 1 0.298 0.030 4.580 4.379 288 arg_setlfn (Logical file assignment) 1 0.003 0.000 0.043 0.041 289 arg_nrnode (Node distribution) 1 0.001 0.000 0.009 0.008 290 memor1 1 0.141 0.014 2.169 2.074 291 setup1 1 0.134 0.013 2.059 1.968 292 memor2 1 0.002 0.000 0.025 0.024 293 setup2 1 0.013 0.001 0.199 0.190 294 param1 (Parameters pass 1) 1 0.004 0.000 0.067 0.065 295 param2 (Parameters pass 2) 1 0.002 0.000 0.023 0.022 296 param3 (Parameters pass 3) 1 0.002 0.000 0.026 0.024 297 arg_task (Task phase) 1 6.500 0.650 100.000 95.616 298 newton (Newtonian time step) 10 6.466 0.647 99.471 95.111 299 init (Time step initialization) 10 0.005 0.000 0.071 0.068 300 travel (Redistribution) 11 0.034 0.003 0.516 0.493 301 pairlist/force loop 40 3.823 0.382 58.807 56.229 302 listww (Pairlist solvent-solvent) 360 0.326 0.033 5.019 4.799 303 forces (Forces) 10 6.244 0.624 96.064 91.853 304 induce (dipoles) 10 3.835 0.384 59.003 56.416 305 forcep (polarization forces) 10 2.406 0.241 37.015 35.393 306 forw (Solvent intramolecular forces) 40 0.002 0.000 0.024 0.023 307 forww (Forces solvent intermolecular) 1440 3.319 0.332 51.056 48.817 308 accumulation non-local forces 320 0.025 0.003 0.388 0.371 309 accumulation local forces 40 0.005 0.000 0.070 0.067 310 shakew (SHAKE solvent) 10 0.131 0.013 2.013 1.925 311 cenmas (Center of mass) 12 0.002 0.000 0.034 0.033 312 pscale (Pressure scaling) 10 0.004 0.000 0.068 0.065 313 fold (Periodic boundaries) 10 0.002 0.000 0.038 0.037 314 proper (Property calculation) 10 0.009 0.001 0.141 0.134 315 collct (Property collection) 10 0.001 0.000 0.021 0.020 316 317 Number Total Wall time Percent Percent 318 of Wall time per process total 319 calls call Wall time Wall time 320 321 total 1 7.575 0.758 111.017 100.000 322 arg_setup (Setup phase) 1 0.751 0.075 11.012 9.919 323 arg_setlfn (Logical file assignment) 1 0.093 0.009 1.370 1.234 324 arg_nrnode (Node distribution) 1 0.019 0.002 0.285 0.257 325 memor1 1 0.271 0.027 3.966 3.572 326 setup1 1 0.261 0.026 3.828 3.448 327 memor2 1 0.002 0.000 0.024 0.022 328 setup2 1 0.048 0.005 0.701 0.631 329 param1 (Parameters pass 1) 1 0.005 0.000 0.068 0.062 330 param2 (Parameters pass 2) 1 0.034 0.003 0.501 0.451 331 param3 (Parameters pass 3) 1 0.002 0.000 0.024 0.022 332 arg_task (Task phase) 1 6.824 0.682 100.000 90.076 333 newton (Newtonian time step) 10 6.758 0.676 99.043 89.215 334 init (Time step initialization) 10 0.005 0.000 0.072 0.065 335 travel (Redistribution) 11 0.034 0.003 0.502 0.452 336 pairlist/force loop 40 3.918 0.392 57.419 51.721 337 listww (Pairlist solvent-solvent) 360 0.342 0.034 5.019 4.521 338 forces (Forces) 10 6.478 0.648 94.934 85.513 339 induce (dipoles) 10 3.931 0.393 60.479 51.894 340 forcep (polarization forces) 10 2.544 0.254 39.135 33.580 341 forw (Solvent intramolecular forces) 40 0.002 0.000 0.025 0.022 342 forww (Forces solvent intermolecular) 1440 3.361 0.336 49.254 44.366 343 accumulation non-local forces 320 0.026 0.003 0.386 0.347 344 accumulation local forces 40 0.005 0.000 0.073 0.065 345 shakew (SHAKE solvent) 10 0.109 0.011 1.601 1.442 346 cenmas (Center of mass) 12 0.032 0.003 0.463 0.417 347 pscale (Pressure scaling) 10 0.005 0.000 0.069 0.062 348 fold (Periodic boundaries) 10 0.002 0.000 0.036 0.033 349 proper (Property calculation) 10 0.038 0.004 0.553 0.498 350 collct (Property collection) 10 0.002 0.000 0.023 0.021 351 352 353 Number Total Comtime Percent Percent 354 of Comtime per process total 355 calls call Comtime Comtime 356 357 forces 10 0.020 0.002 0.291 0.262 358 359 360 Number Total Syntime Percent Percent 361 of Syntime per process total 362 calls call Syntime Syntime 363 364 travel 12 0.001 0.000 0.009 0.008 365 forces 10 0.001 0.000 0.017 0.016 366 367 368 Setup Process Per step Total 369 370 Wall clock time in seconds 0.751770 6.824 0.682366 7.575 371 CPU time in seconds 0.298033 6.500 0.650013 6.798 372 373 374 Global timing analysis 375 376 377 378 Communication time minimum per step 0.008107 s 379 Communication time maximum per step 0.008107 s 380 Communication time average per step 0.008107 s accumulated 0.008107 s 381 382 383 Synchronization time minimum per step 0.000118 s 384 Synchronization time maximum per step 0.000118 s 385 Synchronization time average per step 0.000118 s accumulated 0.000118 s 386 387 388 Wall clock time per MD step 0.682366 s accumulated 0.682366 s 389 CPU time per MD step 0.650013 s accumulated 0.650013 s 390 391 392 MEMORY USAGE ANALYSIS 97/08/27 14:18:46 393 394 395 Number of allocated words of memory 4324862 396 Number of unused words of memory 4232600 397 Maximum length solvent-solvent pairlist 10179 398 Maximum length solvent-solute pairlist 0 399 Maximum length solute-solute pairlist 0 400 401 402 This run ended on 97/08/27 at 14:18:46 with 0 informative messages 403 and 0 warning messages 404 405 406 DAYFILE 97/08/27 14:18:46 407 408 Date Time Elapsed CPU Routine Dayfile message 409 410 97/08/27 14:18:39 0.172 0.007 nwARGOS Revision 1.000, prepared 21-sep-95 at 11:48:54 411 97/08/27 14:18:39 0.202 0.009 start : File day opened formatted 412 97/08/27 14:18:39 0.330 0.053 rddim : file rst opened formatted 413 97/08/27 14:18:39 0.418 0.138 rddim : file rst closed 414 97/08/27 14:18:39 0.419 0.139 rddim : file top opened formatted 415 97/08/27 14:18:39 0.421 0.142 rddim : file top closed 416 97/08/27 14:18:39 0.466 0.143 memor1 : 8 bytes per word 417 97/08/27 14:18:39 0.466 0.144 memor1 : 1 integer(s) per word 418 97/08/27 14:18:39 0.467 0.144 memor1 : 384 words for 216 solvent molecules 419 97/08/27 14:18:39 0.468 0.145 memor1 : 1 words for 0 solute atoms 420 97/08/27 14:18:39 0.468 0.145 memor1 : 2 kb for global array ip 421 97/08/27 14:18:39 0.469 0.146 memor1 : 15 kb for global array iw 422 97/08/27 14:18:39 0.470 0.147 memor1 : 207 kb for global array w 423 97/08/27 14:18:39 0.470 0.147 memor1 : 0 kb for global array is 424 97/08/27 14:18:39 0.471 0.148 memor1 : 0 kb for global array s 425 97/08/27 14:18:39 0.471 0.148 memor1 : 224 kb total for global arrays 426 97/08/27 14:18:39 0.472 0.149 memor1 : 234752 words of ga-memory 427 97/08/27 14:18:39 0.472 0.149 memor1 : 8153856 words of ga-memory unused 428 97/08/27 14:18:39 0.473 0.150 malloc : 4324862 words of memory allocated 429 97/08/27 14:18:39 0.474 0.151 memor2 : 26885 words of memory used for workarrays 430 97/08/27 14:18:39 0.474 0.151 memor2 : 51277 words of memory assigned 431 97/08/27 14:18:39 0.475 0.152 memor2 : 4246700 words of memory available 432 97/08/27 14:18:39 0.504 0.153 rdstrt : File rst opened formatted 433 97/08/27 14:18:39 0.602 0.248 rdstrt : File rst closed 434 97/08/27 14:18:39 0.624 0.250 rdtop : File top opened formatted 435 97/08/27 14:18:39 0.628 0.253 rdtop : File top closed 436 97/08/27 14:18:39 0.634 0.259 param1 : Parameter calculations pass 1 437 97/08/27 14:18:39 0.634 0.259 param1 : emsl FFT routine 438 97/08/27 14:18:39 0.634 0.259 param1 : FFT integer worklength 102 439 97/08/27 14:18:39 0.635 0.260 param1 : FFT real worklength 65557 440 97/08/27 14:18:39 0.637 0.262 param1 : Reaction field setup completed 441 97/08/27 14:18:39 0.637 0.262 param1 : Mass factors calculation completed 442 97/08/27 14:18:39 0.638 0.262 param1 : Parameter calculations pass 1 completed 443 97/08/27 14:18:39 0.675 0.270 param2 : Parameter calculations pass 2 444 97/08/27 14:18:40 0.709 0.271 param2 : Parameter calculations pass 2 completed 445 97/08/27 14:18:40 0.709 0.272 param3 : Parameter calculations pass 3 446 97/08/27 14:18:40 0.709 0.272 param3 : Index array solute third neighbor list generated 447 97/08/27 14:18:40 0.710 0.273 param3 : Index array solute excluded pairlist generated 448 97/08/27 14:18:40 0.710 0.273 param3 : Parameter calculations pass 3 completed 449 97/08/27 14:18:40 0.711 0.273 param4 : Parameter calculations pass 4 450 97/08/27 14:18:40 0.712 0.274 param4 : Parameter calculations pass 4 completed 451 97/08/27 14:18:40 0.712 0.275 param5 : Parameter calculations pass 5 452 97/08/27 14:18:40 0.712 0.275 param5 : Parameter calculations pass 5 completed 453 97/08/27 14:18:40 0.722 0.277 openf2 : File out opened formatted 454 97/08/27 14:18:40 0.731 0.280 openf2 : File tst opened formatted 455 97/08/27 14:18:40 0.731 0.281 openf2 : File initialization completed 456 97/08/27 14:18:40 0.784 0.298 wrtinp : Completed 457 97/08/27 14:18:40 0.784 0.299 task : calculation driver routine 458 97/08/27 14:18:40 0.785 0.300 dynam : Single run molecular dynamics simulation 459 97/08/27 14:18:46 7.607 6.798 dynam : Single run molecular dynamics simulation completed 460 97/08/27 14:18:46 7.608 6.799 task : Calculation completed 461 97/08/27 14:18:46 7.643 6.813 finish : Completed with 0 informative messages 462 97/08/27 14:18:46 7.644 6.814 finish : Completed with 0 warning messages 463