Dear List,
I am running NPT simulation using parallel gpus. Upon using pmemd.cuda, the
density is 0.99.
A V E R A G E S O V E R 2000 S T E P S
NSTEP = 10000000 TIME(PS) = 40650.000 TEMP(K) = 309.99 PRESS =
1.8
Etot = -461754.3426 EKtot = 120156.4717 EPtot =
-581910.8142
BOND = 2213.1206 ANGLE = 2543.5550 DIHED =
5043.7658
1-4 NB = 5223.7909 1-4 EEL = 9977.1082 VDWAALS =
81530.0154
EELEC = -688536.8366 EHBOND = 0.0000 RESTRAINT =
94.6664
EAMBER (non-restraint) = -582005.4806
EKCMT = 57615.1448 VIRIAL = 57540.2827 VOLUME =
1978006.8374
Density =
0.9904
-----------------------------------------------------------
-------------------
When I use parallel gpus, (the jobs are still onging), the density is 0.87.
I was wondering if this is the expected behaviour when using
pmemd.cuda.MPI.
NSTEP = 70000 TIME(PS) = 40790.000 TEMP(K) = 310.56 PRESS =
-7.3
Etot = -203302.7551 EKtot = 113220.4141 EPtot =
-316523.1692
BOND = 2874.4111 ANGLE = 3392.6226 DIHED =
5522.4047
1-4 NB = 5274.6312 1-4 EEL = 9963.2258 VDWAALS =
54760.1196
EELEC = -534081.2338 EHBOND = 0.0000 RESTRAINT =
117.8627
EAMBER (non-restraint) = -316641.0319
EKCMT = 53755.0242 VIRIAL = 54084.9861 VOLUME =
2107014.1166
Density =
0.8749
------------------------------------------------------------------------------
NSTEP = 75000 TIME(PS) = 40800.000 TEMP(K) = 309.02 PRESS =
12.8
Etot = -204018.1082 EKtot = 112657.9297 EPtot =
-316676.0379
BOND = 2955.5325 ANGLE = 3323.3666 DIHED =
5514.8454
1-4 NB = 5328.7581 1-4 EEL = 9964.6209 VDWAALS =
55136.4175
EELEC = -534740.1213 EHBOND = 0.0000 RESTRAINT =
122.2405
EAMBER (non-restraint) = -316798.2784
EKCMT = 53530.0160 VIRIAL = 52950.1399 VOLUME =
2104363.9330
Density =
0.8760
------------------------------------------------------------------------------
I am happy to provide more information on job script and input files if
required.
Regards,
Neha
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Received on Tue Nov 07 2017 - 22:30:02 PST
