Charm++: standalone mode (not using charmrun) Charm++> cpu topology info is being gathered. Charm++> 1 unique compute nodes detected. Info: NAMD 2.7b1 for Linux-x86_64 Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60100 for net-linux-x86_64-iccstatic Info: Built Mon May 4 16:23:25 PDT 2009 by rok on morgan.ucsd.edu Info: 1 NAMD 2.7b1 Linux-x86_64 1 morgan.ucsd.edu rok Info: Running on 1 processors. Info: Charm++/Converse parallel runtime startup completed at 0.00307703 s Info: 1.51997 MB of memory in use based on CmiMemoryUsage Info: Configuration file is apbs-md.conf TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuation file but were not needed Warning: langevinTemp Warning: langevinDamping Warning: langevinHydrogen Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 100 Info: STEPS PER CYCLE 20 Info: LOAD BALANCE STRATEGY New Load Balancers -- ASB Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 20 Info: MAX PAIR PARTITIONS 8 Info: SELF PARTITION ATOMS 154 Info: SELF2 PARTITION ATOMS 154 Info: PAIR PARTITION ATOMS 318 Info: PAIR2 PARTITION ATOMS 637 Info: MIN ATOMS PER PATCH 100 Info: INITIAL TEMPERATURE 300 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 0.833333 Info: DCD FILENAME output.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME output Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME output.restart Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 9 Info: SWITCHING OFF 10 Info: PAIRLIST DISTANCE 11 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 13.5 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 100 Info: APBS SOLVATION FORCES ACTIVE Info: APBS PQR FILE: dipeptide.pqr Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RANDOM NUMBER SEED 1241479416 Info: USE HYDROGEN BONDS? NO Info: Using AMBER format force field! Info: AMBER PARM FILE dipeptide.top Info: AMBER COORDINATE FILE dipeptide.crd Info: Exclusions will be read from PARM file! Info: SCNB (VDW SCALING) 2 Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Reading parm file (dipeptide.top) ... PARM file in AMBER 7 format Info: SUMMARY OF PARAMETERS: Info: 8 BONDS Info: 14 ANGLES Info: 20 DIHEDRAL Info: 0 IMPROPER Info: 0 CROSSTERM Info: 0 VDW Info: 28 VDW_PAIRS Info: TIME FOR READING PDB FILE: 9.53674e-07 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 20 ATOMS Info: 19 BONDS Info: 32 ANGLES Info: 53 DIHEDRALS Info: 0 IMPROPERS Info: 0 CROSSTERMS Info: 91 EXCLUSIONS Info: 57 DEGREES OF FREEDOM Info: 10 HYDROGEN GROUPS Info: TOTAL MASS = 142.16 amu Info: TOTAL CHARGE = 1.11759e-08 e Info: ***************************** Info: Info: Entering startup at 0.00748491 s, 1.75606 MB of memory in use Info: Startup phase 0 took 2.5034e-05 s, 1.75615 MB of memory in use Info: Startup phase 1 took 9.70364e-05 s, 1.76851 MB of memory in use Info: Startup phase 2 took 2.40803e-05 s, 1.77177 MB of memory in use Info: PATCH GRID IS 1 BY 1 BY 1 Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -1.51525 -0.693786 -0.544728 Info: LARGEST PATCH (0) HAS 20 ATOMS Info: CREATING 12 COMPUTE OBJECTS Info: Startup phase 3 took 0.000138998 s, 1.80528 MB of memory in use Info: Startup phase 4 took 1.4782e-05 s, 1.80516 MB of memory in use Info: Startup phase 5 took 1.50204e-05 s, 1.80504 MB of memory in use LDB: Measuring processor speeds ... Done. Info: Startup phase 6 took 4.31538e-05 s, 1.80644 MB of memory in use Info: CREATING 12 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 705 POINTS Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 7.88861e-31 AT 9.99687 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.10587e-16 AT 9.99687 APBS: reading PQR file dipeptide.pqr APBS: total charge: 0.4061 Info: Startup phase 7 took 0.00159788 s, 2.19533 MB of memory in use Info: Startup phase 8 took 4.31538e-05 s, 2.44765 MB of memory in use Info: Finished startup at 0.00948405 s, 2.44765 MB of memory in use APBS ENERGIES: ELEC: -34.9938 NONPOLAR: 9.09946 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 0 0.0006 0.6006 3.6494 0.0000 18.5634 7.3412 0.0000 -25.8943 18.3465 22.6074 323.9440 4.2609 22.6178 323.9440 APBS ENERGIES: ELEC: -34.804 NONPOLAR: 9.06852 ENERGY: 1 1.5376 0.8360 3.6761 0.0000 18.7128 7.0544 0.0000 -25.7355 16.6587 22.7402 294.1422 6.0815 22.6135 294.1422 APBS ENERGIES: ELEC: -34.7814 NONPOLAR: 9.04257 ENERGY: 2 4.1050 2.0265 3.7312 0.0000 18.7697 6.7471 0.0000 -25.7389 13.2978 22.9383 234.7984 9.6405 22.6307 234.7984 APBS ENERGIES: ELEC: -34.9342 NONPOLAR: 9.0473 ENERGY: 3 4.8330 3.8936 3.8096 0.0000 18.6937 6.4551 0.0000 -25.8869 11.1742 22.9724 197.3027 11.7982 22.6723 197.3027 APBS ENERGIES: ELEC: -35.2475 NONPOLAR: 9.06266 ENERGY: 4 3.7935 5.9455 3.9038 0.0000 18.4950 6.1973 0.0000 -26.1849 10.6924 22.8427 188.7947 12.1503 22.7025 188.7947 APBS ENERGIES: ELEC: -35.6706 NONPOLAR: 9.10248 ENERGY: 5 3.4839 7.6588 4.0055 0.0000 18.2325 5.9866 0.0000 -26.5681 10.0062 22.8055 176.6793 12.7993 22.7469 176.6793 APBS ENERGIES: ELEC: -36.0883 NONPOLAR: 9.1289 ENERGY: 6 5.1893 8.6430 4.1079 0.0000 17.9867 5.8340 0.0000 -26.9594 8.1559 22.9573 144.0078 14.8015 22.7957 144.0078 APBS ENERGIES: ELEC: -36.3549 NONPOLAR: 9.17654 ENERGY: 7 7.1444 8.7300 4.2061 0.0000 17.8209 5.7473 0.0000 -27.1783 6.7204 23.1908 118.6620 16.4703 22.8974 118.6620 APBS ENERGIES: ELEC: -36.3838 NONPOLAR: 9.18928 ENERGY: 8 6.8290 8.0003 4.2975 0.0000 17.7522 5.7304 0.0000 -27.1946 7.8185 23.2333 138.0501 15.4148 22.9831 138.0501 APBS ENERGIES: ELEC: -36.2204 NONPOLAR: 9.19457 ENERGY: 9 4.2543 6.7580 4.3816 0.0000 17.7486 5.7847 0.0000 -27.0258 11.1984 23.0999 197.7300 11.9015 23.0525 197.7300 APBS ENERGIES: ELEC: -36.0002 NONPOLAR: 9.14963 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10 1.9874 5.4485 4.4603 0.0000 17.7496 5.9102 0.0000 -26.8505 14.2380 22.9434 251.3989 8.7054 23.0480 251.3989 APBS ENERGIES: ELEC: -35.8406 NONPOLAR: 9.10707 ENERGY: 11 2.0415 4.5216 4.5365 0.0000 17.6968 6.1032 0.0000 -26.7336 14.7961 22.9621 261.2544 8.1660 23.0312 261.2544 APBS ENERGIES: ELEC: -35.8027 NONPOLAR: 9.08566 ENERGY: 12 3.7246 4.2685 4.6121 0.0000 17.5620 6.3522 0.0000 -26.7170 13.2858 23.0882 234.5860 9.8024 23.0287 234.5860 APBS ENERGIES: ELEC: -35.9065 NONPOLAR: 9.08106 ENERGY: 13 5.0038 4.7032 4.6863 0.0000 17.3575 6.6320 0.0000 -26.8254 11.5781 23.1354 204.4339 11.5573 23.0313 204.4339 APBS ENERGIES: ELEC: -36.1434 NONPOLAR: 9.07688 ENERGY: 14 5.2255 5.5638 4.7547 0.0000 17.1267 6.8992 0.0000 -27.0665 10.5530 23.0563 186.3332 12.5033 23.0178 186.3332 APBS ENERGIES: ELEC: -36.4606 NONPOLAR: 9.08577 ENERGY: 15 5.5472 6.4390 4.8097 0.0000 16.9251 7.0939 0.0000 -27.3748 9.5644 23.0044 168.8783 13.4400 23.0115 168.8783 APBS ENERGIES: ELEC: -36.7472 NONPOLAR: 9.15109 ENERGY: 16 6.8547 6.9392 4.8438 0.0000 16.8004 7.1493 0.0000 -27.5961 8.1321 23.1233 143.5883 14.9912 23.0719 143.5883 APBS ENERGIES: ELEC: -36.867 NONPOLAR: 9.1934 ENERGY: 17 8.2790 6.8398 4.8513 0.0000 16.7782 7.0138 0.0000 -27.6736 7.1687 23.2572 126.5772 16.0885 23.1232 126.5772 APBS ENERGIES: ELEC: -36.7468 NONPOLAR: 9.20965 ENERGY: 18 8.2944 6.1535 4.8314 0.0000 16.8597 6.6754 0.0000 -27.5371 7.9887 23.2660 141.0566 15.2773 23.1504 141.0566 APBS ENERGIES: ELEC: -36.4459 NONPOLAR: 9.24108 ENERGY: 19 6.7250 5.1177 4.7881 0.0000 17.0254 6.1725 0.0000 -27.2048 10.5517 23.1756 186.3108 12.6239 23.1773 186.3108 APBS ENERGIES: ELEC: -36.1042 NONPOLAR: 9.24291 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20 4.9081 4.1106 4.7294 0.0000 17.2412 5.5786 0.0000 -26.8613 13.3589 23.0655 235.8767 9.7066 23.1627 235.8767 APBS ENERGIES: ELEC: -35.8525 NONPOLAR: 9.24385 ENERGY: 21 3.9693 3.5282 4.6659 0.0000 17.4651 4.9717 0.0000 -26.6086 15.0643 23.0558 265.9903 7.9914 23.1521 265.9903 APBS ENERGIES: ELEC: -35.7662 NONPOLAR: 9.24364 ENERGY: 22 3.7073 3.6482 4.6070 0.0000 17.6561 4.4091 0.0000 -26.5226 15.5946 23.0997 275.3524 7.5051 23.1562 275.3524 APBS ENERGIES: ELEC: -35.8712 NONPOLAR: 9.24848 ENERGY: 23 3.4623 4.5186 4.5586 0.0000 17.7868 3.9206 0.0000 -26.6227 15.4930 23.1172 273.5582 7.6243 23.1757 273.5582 APBS ENERGIES: ELEC: -36.1571 NONPOLAR: 9.22942 ENERGY: 24 3.3799 5.9210 4.5214 0.0000 17.8542 3.5142 0.0000 -26.9276 14.8291 23.0922 261.8361 8.2632 23.1746 261.8361 APBS ENERGIES: ELEC: -36.576 NONPOLAR: 9.22303 ENERGY: 25 4.0819 7.4435 4.4912 0.0000 17.8836 3.1868 0.0000 -27.3529 13.3999 23.1340 236.6015 9.7341 23.1860 236.6015 APBS ENERGIES: ELEC: -37.02 NONPOLAR: 9.24672 ENERGY: 26 5.3501 8.6298 4.4615 0.0000 17.9187 2.9315 0.0000 -27.7733 11.7370 23.2553 207.2396 11.5183 23.2252 207.2396 APBS ENERGIES: ELEC: -37.3412 NONPOLAR: 9.25115 ENERGY: 27 5.9937 9.1396 4.4262 0.0000 17.9992 2.7412 0.0000 -28.0900 11.0935 23.3033 195.8772 12.2098 23.2369 195.8772 APBS ENERGIES: ELEC: -37.4427 NONPOLAR: 9.26295 ENERGY: 28 5.3067 8.8583 4.3814 0.0000 18.1386 2.6083 0.0000 -28.1798 12.1222 23.2357 214.0417 11.1135 23.2351 214.0417 APBS ENERGIES: ELEC: -37.3463 NONPOLAR: 9.2922 ENERGY: 29 4.0646 7.9198 4.3268 0.0000 18.3148 2.5238 0.0000 -28.0541 14.0374 23.1332 247.8580 9.0958 23.2273 247.8580 APBS ENERGIES: ELEC: -37.1566 NONPOLAR: 9.30949 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30 3.5188 6.6476 4.2664 0.0000 18.4787 2.4789 0.0000 -27.8471 15.5517 23.0950 274.5953 7.5433 23.2034 274.5953 APBS ENERGIES: ELEC: -36.9825 NONPOLAR: 9.31823 ENERGY: 31 3.7106 5.4477 4.2081 0.0000 18.5765 2.4663 0.0000 -27.6642 16.3960 23.1410 289.5029 6.7450 23.1919 289.5029 APBS ENERGIES: ELEC: -36.895 NONPOLAR: 9.32652 ENERGY: 32 3.5436 4.6859 4.1632 0.0000 18.5756 2.4817 0.0000 -27.5684 17.2882 23.1697 305.2571 5.8815 23.2085 305.2571 APBS ENERGIES: ELEC: -36.9273 NONPOLAR: 9.28553 ENERGY: 33 2.6129 4.5828 4.1442 0.0000 18.4781 2.5204 0.0000 -27.6418 18.3728 23.0694 324.4079 4.6966 23.1933 324.4079 APBS ENERGIES: ELEC: -37.0748 NONPOLAR: 9.26506 ENERGY: 34 2.1340 5.1608 4.1617 0.0000 18.3171 2.5729 0.0000 -27.8097 18.4715 23.0082 326.1506 4.5367 23.2088 326.1506 APBS ENERGIES: ELEC: -37.2947 NONPOLAR: 9.25844 ENERGY: 35 3.4051 6.2527 4.2216 0.0000 18.1416 2.6204 0.0000 -28.0363 16.4966 23.1017 291.2788 6.6051 23.2443 291.2788 APBS ENERGIES: ELEC: -37.503 NONPOLAR: 9.27263 ENERGY: 36 5.7819 7.5512 4.3231 0.0000 17.9998 2.6376 0.0000 -28.2304 13.2409 23.3041 233.7934 10.0632 23.2927 233.7934 APBS ENERGIES: ELEC: -37.5752 NONPOLAR: 9.28311 ENERGY: 37 7.0976 8.6888 4.4590 0.0000 17.9243 2.5999 0.0000 -28.2921 10.9316 23.4091 193.0185 12.4775 23.3203 193.0185 APBS ENERGIES: ELEC: -37.4348 NONPOLAR: 9.3191 ENERGY: 38 6.2359 9.3515 4.6188 0.0000 17.9229 2.4929 0.0000 -28.1157 10.8435 23.3499 191.4626 12.5064 23.3456 191.4626 APBS ENERGIES: ELEC: -37.1144 NONPOLAR: 9.38075 ENERGY: 39 4.5158 9.3902 4.7915 0.0000 17.9775 2.3175 0.0000 -27.7337 11.9874 23.2463 211.6612 11.2588 23.3717 211.6612 APBS ENERGIES: ELEC: -36.7281 NONPOLAR: 9.42033 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40 3.9677 8.8754 4.9684 0.0000 18.0497 2.0874 0.0000 -27.3078 12.6027 23.2434 222.5258 10.6407 23.3782 222.5258 APBS ENERGIES: ELEC: -36.4078 NONPOLAR: 9.45414 ENERGY: 41 4.7179 8.0702 5.1444 0.0000 18.0947 1.8228 0.0000 -26.9536 12.4793 23.3757 220.3469 10.8964 23.4079 220.3469 APBS ENERGIES: ELEC: -36.263 NONPOLAR: 9.51029 ENERGY: 42 4.9944 7.3367 5.3171 0.0000 18.0792 1.5449 0.0000 -26.7527 12.9706 23.4902 229.0220 10.5196 23.4783 229.0220 APBS ENERGIES: ELEC: -36.3441 NONPOLAR: 9.53321 ENERGY: 43 3.7748 7.0107 5.4848 0.0000 17.9934 1.2721 0.0000 -26.8109 14.6906 23.4155 259.3913 8.7249 23.5113 259.3913 APBS ENERGIES: ELEC: -36.6431 NONPOLAR: 9.55165 ENERGY: 44 2.4470 7.2882 5.6435 0.0000 17.8540 1.0179 0.0000 -27.0915 16.1389 23.2981 284.9643 7.1591 23.5293 284.9643 APBS ENERGIES: ELEC: -37.0971 NONPOLAR: 9.54902 ENERGY: 45 3.1048 8.1546 5.7859 0.0000 17.6966 0.7906 0.0000 -27.5481 15.3316 23.3162 270.7094 7.9845 23.5262 270.7094 APBS ENERGIES: ELEC: -37.5763 NONPOLAR: 9.53232 ENERGY: 46 5.6724 9.3805 5.9030 0.0000 17.5618 0.5940 0.0000 -28.0440 12.4231 23.4908 219.3537 11.0678 23.5280 219.3537 APBS ENERGIES: ELEC: -37.9421 NONPOLAR: 9.52286 ENERGY: 47 7.7494 10.5975 5.9864 0.0000 17.4779 0.4291 0.0000 -28.4192 9.8104 23.6316 173.2221 13.8212 23.5430 173.2221 APBS ENERGIES: ELEC: -38.1091 NONPOLAR: 9.51702 ENERGY: 48 7.5071 11.4476 6.0321 0.0000 17.4476 0.2960 0.0000 -28.5921 9.4300 23.5684 166.5054 14.1383 23.5421 166.5054 APBS ENERGIES: ELEC: -38.0901 NONPOLAR: 9.52689 ENERGY: 49 5.8945 11.7390 6.0412 0.0000 17.4455 0.1940 0.0000 -28.5632 10.6518 23.4028 188.0786 12.7510 23.5322 188.0786 APBS ENERGIES: ELEC: -37.9712 NONPOLAR: 9.54258 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50 5.2890 11.5163 6.0205 0.0000 17.4288 0.1212 0.0000 -28.4286 11.4053 23.3525 201.3819 11.9472 23.5296 201.3819 APBS ENERGIES: ELEC: -37.8624 NONPOLAR: 9.5609 ENERGY: 51 6.4087 11.0035 5.9794 0.0000 17.3584 0.0739 0.0000 -28.3015 10.9606 23.4829 193.5304 12.5224 23.5576 193.5304 APBS ENERGIES: ELEC: -37.8588 NONPOLAR: 9.58753 ENERGY: 52 7.5742 10.4690 5.9260 0.0000 17.2181 0.0483 0.0000 -28.2713 10.6656 23.6298 188.3212 12.9643 23.6165 188.3212 APBS ENERGIES: ELEC: -37.9897 NONPOLAR: 9.59104 ENERGY: 53 7.2103 10.1095 5.8648 0.0000 17.0229 0.0411 0.0000 -28.3986 11.7628 23.6127 207.6952 11.8499 23.6641 207.6952 APBS ENERGIES: ELEC: -38.236 NONPOLAR: 9.57696 ENERGY: 54 6.1157 10.0043 5.7974 0.0000 16.8086 0.0504 0.0000 -28.6591 13.3898 23.5073 236.4221 10.1175 23.6997 236.4221 APBS ENERGIES: ELEC: -38.5494 NONPOLAR: 9.53144 ENERGY: 55 6.4349 10.1290 5.7253 0.0000 16.6157 0.0741 0.0000 -29.0180 13.5194 23.4804 238.7105 9.9610 23.7022 238.7105 APBS ENERGIES: ELEC: -38.8388 NONPOLAR: 9.51367 ENERGY: 56 8.7444 10.3826 5.6508 0.0000 16.4750 0.1072 0.0000 -29.3251 11.5902 23.6251 204.6479 12.0348 23.7173 204.6479 APBS ENERGIES: ELEC: -38.9732 NONPOLAR: 9.51545 ENERGY: 57 11.1679 10.6156 5.5764 0.0000 16.4035 0.1404 0.0000 -29.4577 9.3284 23.7744 164.7109 14.4460 23.7347 164.7109 APBS ENERGIES: ELEC: -38.8777 NONPOLAR: 9.49292 ENERGY: 58 11.6907 10.6654 5.5034 0.0000 16.4036 0.1620 0.0000 -29.3848 8.6806 23.7211 153.2733 15.0404 23.6999 153.2733 APBS ENERGIES: ELEC: -38.5863 NONPOLAR: 9.50076 ENERGY: 59 10.5840 10.4068 5.4319 0.0000 16.4635 0.1615 0.0000 -29.0855 9.5990 23.5612 169.4886 13.9622 23.6619 169.4886 APBS ENERGIES: ELEC: -38.2021 NONPOLAR: 9.51775 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60 9.7917 9.8099 5.3612 0.0000 16.5582 0.1336 0.0000 -28.6844 10.5087 23.4790 185.5519 12.9703 23.6345 185.5519 APBS ENERGIES: ELEC: -37.8636 NONPOLAR: 9.53542 ENERGY: 61 10.2633 8.9835 5.2921 0.0000 16.6554 0.0800 0.0000 -28.3282 10.6110 23.5571 187.3570 12.9462 23.6427 187.3570 APBS ENERGIES: ELEC: -37.686 NONPOLAR: 9.56884 ENERGY: 62 10.8821 8.1611 5.2281 0.0000 16.7270 0.0073 0.0000 -28.1172 10.7949 23.6834 190.6058 12.8884 23.6944 190.6058 APBS ENERGIES: ELEC: -37.7212 NONPOLAR: 9.61329 ENERGY: 63 10.2757 7.6130 5.1756 0.0000 16.7606 -0.0767 0.0000 -28.1079 12.0664 23.7067 213.0560 11.6403 23.7598 213.0560 APBS ENERGIES: ELEC: -37.9672 NONPOLAR: 9.64377 ENERGY: 64 8.8597 7.5357 5.1405 0.0000 16.7649 -0.1644 0.0000 -28.3234 13.8212 23.6341 244.0406 9.8129 23.7986 244.0406 APBS ENERGIES: ELEC: -38.3656 NONPOLAR: 9.69197 ENERGY: 65 8.2963 7.9811 5.1257 0.0000 16.7673 -0.2499 0.0000 -28.6736 14.4039 23.6508 254.3292 9.2469 23.8456 254.3292 APBS ENERGIES: ELEC: -38.7914 NONPOLAR: 9.68222 ENERGY: 66 9.1819 8.8457 5.1293 0.0000 16.8043 -0.3277 0.0000 -29.1092 13.2132 23.7375 233.3049 10.5243 23.8342 233.3049 APBS ENERGIES: ELEC: -39.1035 NONPOLAR: 9.67454 ENERGY: 67 10.1783 9.9042 5.1460 0.0000 16.9053 -0.3926 0.0000 -29.4290 11.5137 23.8259 203.2968 12.3122 23.8165 203.2968 APBS ENERGIES: ELEC: -39.2224 NONPOLAR: 9.6415 ENERGY: 68 9.7807 10.8720 5.1699 0.0000 17.0769 -0.4394 0.0000 -29.5809 10.8651 23.7444 191.8451 12.8792 23.7466 191.8451 APBS ENERGIES: ELEC: -39.151 NONPOLAR: 9.58276 ENERGY: 69 8.2893 11.4828 5.1971 0.0000 17.2946 -0.4636 0.0000 -29.5683 11.3036 23.5354 199.5862 12.2319 23.6296 199.5862 APBS ENERGIES: ELEC: -38.9663 NONPOLAR: 9.54935 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70 7.2967 11.5700 5.2266 0.0000 17.5083 -0.4616 0.0000 -29.4170 11.7026 23.4255 206.6315 11.7230 23.5524 206.6315 APBS ENERGIES: ELEC: -38.8008 NONPOLAR: 9.50149 ENERGY: 71 7.4757 11.1335 5.2609 0.0000 17.6623 -0.4313 0.0000 -29.2993 11.6261 23.4280 205.2817 11.8019 23.4906 205.2817 APBS ENERGIES: ELEC: -38.7452 NONPOLAR: 9.45754 ENERGY: 72 7.7859 10.3480 5.3044 0.0000 17.7208 -0.3719 0.0000 -29.2876 11.9486 23.4482 210.9755 11.4996 23.4578 210.9755 APBS ENERGIES: ELEC: -38.8318 NONPOLAR: 9.45124 ENERGY: 73 7.1215 9.4748 5.3597 0.0000 17.6847 -0.2845 0.0000 -29.3806 13.4286 23.4043 237.1080 9.9757 23.4690 237.1080 APBS ENERGIES: ELEC: -39.0465 NONPOLAR: 9.47012 ENERGY: 74 6.0327 8.7218 5.4247 0.0000 17.5895 -0.1710 0.0000 -29.5763 15.3111 23.3324 270.3470 8.0214 23.5025 270.3470 APBS ENERGIES: ELEC: -39.3304 NONPOLAR: 9.45505 ENERGY: 75 6.0539 8.1587 5.4923 0.0000 17.4883 -0.0332 0.0000 -29.8754 16.0304 23.3151 283.0473 7.2848 23.5018 283.0473 APBS ENERGIES: ELEC: -39.5659 NONPOLAR: 9.43938 ENERGY: 76 7.5371 7.7377 5.5538 0.0000 17.4311 0.1276 0.0000 -30.1265 15.1588 23.4195 267.6573 8.2607 23.5037 267.6573 APBS ENERGIES: ELEC: -39.623 NONPOLAR: 9.40852 ENERGY: 77 8.9975 7.3734 5.6026 0.0000 17.4467 0.3108 0.0000 -30.2145 13.9859 23.5025 246.9488 9.5165 23.4914 246.9488 APBS ENERGIES: ELEC: -39.4422 NONPOLAR: 9.39754 ENERGY: 78 8.9366 7.0090 5.6366 0.0000 17.5380 0.5146 0.0000 -30.0446 13.8852 23.4754 245.1695 9.5902 23.4914 245.1695 APBS ENERGIES: ELEC: -39.0625 NONPOLAR: 9.36535 ENERGY: 79 7.6814 6.6382 5.6577 0.0000 17.6839 0.7341 0.0000 -29.6971 14.6474 23.3455 258.6279 8.6981 23.4591 258.6279 APBS ENERGIES: ELEC: -38.6025 NONPOLAR: 9.34301 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80 6.7573 6.2818 5.6693 0.0000 17.8488 0.9594 0.0000 -29.2595 15.0378 23.2948 265.5215 8.2570 23.4356 265.5215 APBS ENERGIES: ELEC: -38.2104 NONPOLAR: 9.32633 ENERGY: 81 6.7595 5.9549 5.6737 0.0000 17.9945 1.1765 0.0000 -28.8840 14.6857 23.3608 259.3039 8.6751 23.4262 259.3039 APBS ENERGIES: ELEC: -37.994 NONPOLAR: 9.30604 ENERGY: 82 6.6779 5.6695 5.6710 0.0000 18.0932 1.3714 0.0000 -28.6880 14.6213 23.4164 258.1675 8.7951 23.4190 258.1675 APBS ENERGIES: ELEC: -38.0017 NONPOLAR: 9.30756 ENERGY: 83 5.4990 5.4707 5.6613 0.0000 18.1357 1.5347 0.0000 -28.6941 15.7626 23.3700 278.3202 7.6073 23.4221 278.3202 APBS ENERGIES: ELEC: -38.219 NONPOLAR: 9.30816 ENERGY: 84 3.7840 5.4477 5.6461 0.0000 18.1335 1.6650 0.0000 -28.9109 17.4800 23.2454 308.6435 5.7654 23.4059 308.6435 APBS ENERGIES: ELEC: -38.5591 NONPOLAR: 9.33394 ENERGY: 85 3.0415 5.6759 5.6278 0.0000 18.1138 1.7671 0.0000 -29.2251 18.2204 23.2214 321.7168 5.0010 23.4136 321.7168 APBS ENERGIES: ELEC: -38.8898 NONPOLAR: 9.36285 ENERGY: 86 3.7672 6.1391 5.6059 0.0000 18.1093 1.8476 0.0000 -29.5270 17.3855 23.3276 306.9743 5.9422 23.4386 306.9743 APBS ENERGIES: ELEC: -39.0806 NONPOLAR: 9.40288 ENERGY: 87 4.8341 6.7090 5.5759 0.0000 18.1448 1.9111 0.0000 -29.6777 15.9680 23.4652 281.9458 7.4972 23.4888 281.9458 APBS ENERGIES: ELEC: -39.0551 NONPOLAR: 9.42591 ENERGY: 88 5.0250 7.1967 5.5311 0.0000 18.2264 1.9597 0.0000 -29.6291 15.1902 23.4999 268.2125 8.3097 23.5292 268.2125 APBS ENERGIES: ELEC: -38.8482 NONPOLAR: 9.42222 ENERGY: 89 4.5447 7.4314 5.4661 0.0000 18.3379 1.9944 0.0000 -29.4259 15.1000 23.4486 266.6200 8.3486 23.5409 266.6200 APBS ENERGIES: ELEC: -38.5751 NONPOLAR: 9.41192 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90 4.4943 7.3202 5.3797 0.0000 18.4463 2.0185 0.0000 -29.1632 14.9450 23.4407 263.8832 8.4957 23.5465 263.8832 APBS ENERGIES: ELEC: -38.3643 NONPOLAR: 9.36661 ENERGY: 91 5.1731 6.8732 5.2767 0.0000 18.5159 2.0377 0.0000 -28.9977 14.5910 23.4700 257.6332 8.8790 23.5204 257.6332 APBS ENERGIES: ELEC: -38.3056 NONPOLAR: 9.31408 ENERGY: 92 5.6569 6.2014 5.1680 0.0000 18.5259 2.0603 0.0000 -28.9915 14.8379 23.4589 261.9912 8.6211 23.4780 261.9912 APBS ENERGIES: ELEC: -38.4293 NONPOLAR: 9.27285 ENERGY: 93 5.1914 5.4953 5.0678 0.0000 18.4816 2.0944 0.0000 -29.1565 16.1726 23.3465 285.5581 7.1740 23.4245 285.5581 APBS ENERGIES: ELEC: -38.716 NONPOLAR: 9.21492 ENERGY: 94 4.3442 4.9715 4.9882 0.0000 18.4138 2.1449 0.0000 -29.5011 17.8072 23.1687 314.4210 5.3614 23.3332 314.4210 APBS ENERGIES: ELEC: -39.0907 NONPOLAR: 9.20769 ENERGY: 95 4.2430 4.7838 4.9357 0.0000 18.3643 2.2116 0.0000 -29.8830 18.4634 23.1188 326.0077 4.6554 23.2890 326.0077 APBS ENERGIES: ELEC: -39.4146 NONPOLAR: 9.21227 ENERGY: 96 4.9770 4.9520 4.9105 0.0000 18.3667 2.2893 0.0000 -30.2023 17.8907 23.1839 315.8947 5.2932 23.2750 315.8947 APBS ENERGIES: ELEC: -39.5349 NONPOLAR: 9.21767 ENERGY: 97 5.4479 5.3675 4.9089 0.0000 18.4311 2.3714 0.0000 -30.3173 17.0435 23.2530 300.9362 6.2095 23.2864 300.9362 APBS ENERGIES: ELEC: -39.372 NONPOLAR: 9.19476 ENERGY: 98 4.9144 5.8551 4.9265 0.0000 18.5434 2.4530 0.0000 -30.1772 16.7062 23.2215 294.9811 6.5153 23.2865 294.9811 APBS ENERGIES: ELEC: -38.9656 NONPOLAR: 9.16259 ENERGY: 99 4.0483 6.2281 4.9604 0.0000 18.6758 2.5315 0.0000 -29.8030 16.5303 23.1713 291.8744 6.6410 23.2904 291.8744 LDB: ============= START OF LOAD BALANCING ============== 33.5434 LDB: ============== END OF LOAD BALANCING =============== 33.5435 APBS ENERGIES: ELEC: -38.4698 NONPOLAR: 9.13825 Info: Initial time: 1 CPUs 0.33538 s/step 3.88171 days/ns 2.4666 MB memory TIMING: 100 CPU: 33.8341, 0.335021/step Wall: 33.869, 0.335388/step, 0 hours remaining, 2.466599 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 3.9480 6.3224 5.0092 0.0000 18.8009 2.6042 0.0000 -29.3315 15.8598 23.2130 280.0355 7.3532 23.3101 280.0355 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 100 WRITING COORDINATES TO OUTPUT FILE AT STEP 100 COORDINATE DCD FILE WAS NOT CREATED WRITING VELOCITIES TO OUTPUT FILE AT STEP 100 ==================================================== WallClock: 33.877743 CPUTime: 33.842113 Memory: 2.347824 MB Program finished.