hello:
I am using the following md.in for MD simulations with PMEMD.CUDA but
it terminate
production dynamics
&cntrl
imin=0, irest=1, ntx=5,
nstlim=20000000, dt=0.002,
ntc=2, ntf=2,
cut=10.0, ntb=2, ntp=1, taup=2.0,
ntpr=2000, ntwx=2000, ntwr=100000,
ntt=3, gamma_ln=2.0,
temp0=300.0,
/
I tried many times, it always terminate after a few minutes of running.
I am wondering, what happen? is there anything wrong with my md.in file?
thank you very much.
Albert
----------------------------md.out--------------------------------------------------
NSTEP = 196000 TIME(PS) = 1692.000 TEMP(K) = 301.37 PRESS
= 190.5
Etot = -93344.7044 EKtot = 22508.2617 EPtot =
-115852.9661
BOND = 905.2599 ANGLE = 2415.4628 DIHED =
3347.2978
1-4 NB = 1092.6237 1-4 EEL = 11987.6085 VDWAALS =
12588.5567
EELEC = -148189.7755 EHBOND = 0.0000 RESTRAINT
= 0.0000
EKCMT = 9541.3962 VIRIAL = 8051.4272 VOLUME =
362241.7256
Density
= 1.0342
------------------------------------------------------------------------------
NSTEP = 198000 TIME(PS) = 1696.000 TEMP(K) = 297.58 PRESS
= -166.2
Etot = -93770.8213 EKtot = 22225.8613 EPtot =
-115996.6826
BOND = 847.2596 ANGLE = 2482.9980 DIHED =
3334.3182
1-4 NB = 1069.4747 1-4 EEL = 11918.1088 VDWAALS =
12286.2835
EELEC = -147935.1254 EHBOND = 0.0000 RESTRAINT
= 0.0000
EKCMT = 9447.8886 VIRIAL = 10748.3041 VOLUME =
362310.2508
Density
= 1.0340
------------------------------------------------------------------------------
Unit 16 Error on OPEN: md.rst
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Received on Tue May 08 2012 - 07:30:03 PDT
