From: Ashutosh Shandilya (scfbioiitd_at_gmail.com)
Date: Wed Nov 17 2021 - 09:09:07 CST
I am getting this error all the time however looking at the log file it I
can't see any problem, Can someone guide me through this?
TIMING: 140000 CPU: 582.638, 0.00415636/step Wall: 588.943,
0.00420159/step, 0.0700266 hours remaining, 0.000000 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP
ELECT VDW BOUNDARY MISC
KINETIC TOTAL TEMP POTENTIAL TOTAL3
TEMPAVG PRESSURE GPRESSURE VOLUME
PRESSAVG GPRESSAVG
ENERGY: 140000 223373.9499 31849.0499 51029.8752 0.0000
-1835084.0187 226095.3588 0.0000 0.0000
375499.3782 -927236.4068 299.0321 -1302735.7850
-925060.6627 298.8982 1333.1145 -117.7176
4325123.9157 32.4425 35.0408
WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000
WRITING COORDINATES TO DCD FILE npt.dcd AT STEP 140000
WRITING COORDINATES TO RESTART FILE AT STEP 140000
FINISHED WRITING RESTART COORDINATES
WRITING VELOCITIES TO RESTART FILE AT STEP 140000
FINISHED WRITING RESTART VELOCITIES
TIMING: 140100 CPU: 583.073, 0.00434618/step Wall: 589.384,
0.00440529/step, 0.0732991 hours remaining, 0.000000 MB of memory in use.
ENERGY: 140100 223597.4105 31606.3767 51068.4535 0.0000
-1836648.9281 227931.4741 0.0000 0.0000
375223.0652 -927222.1480 298.8121 -1302445.2132
-925055.2839 298.7649 1523.2635 38.9990
4320494.5662 14.3267 11.1725
WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140100
WRITING COORDINATES TO RESTART FILE AT STEP 140100
FINISHED WRITING RESTART COORDINATES
WRITING VELOCITIES TO RESTART FILE AT STEP 140100
FINISHED WRITING RESTART VELOCITIES
TIMING: 140200 CPU: 583.481, 0.00408428/step Wall: 589.798,
0.00414259/step, 0.068813 hours remaining, 0.000000 MB of memory in use.
ENERGY: 140200 224237.8163 31792.6069 51139.2750 0.0000
-1837442.9612 228065.3755 0.0000 0.0000
375097.6231 -927110.2645 298.7122 -1302207.8876
-924947.7198 298.7550 1461.2544 28.8577
4319731.6498 -38.1838 -36.6981
WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140200
WRITING COORDINATES TO RESTART FILE AT STEP 140200
FINISHED WRITING RESTART COORDINATES
WRITING VELOCITIES TO RESTART FILE AT STEP 140200
FINISHED WRITING RESTART VELOCITIES
The file ends like this without writing further energies. The errorfile
says one or more process terminated.
Many thanks,
Ashutosh
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