Dear Users,
When I am doing NPT equilibration, I am getting the message " Coordinate
resetting (SHAKE) cannot be accomplished" and after that the calculation is
stopped.
I finished position restraint NVT without any problem. My pr_NTP.in file is
shown below. The pr_npt.out file's output is given below. I tried
resubmitting the job several times but getting the same message at the same
step number 800.
How can I rectify this?
Thanks in advance.
Sincerely,
Sunita
----------------------------pr_NPT.in--------
&cntrl
imin = 0, irest = 1, ntx = 5,
ntb = 2, pres0 = 1.0, ntp = 1,
taup = 2.0,
cut = 10.0, ntr = 0,
ntc = 2, ntf = 2, ig = -1,
tempi = 300.0, temp0 = 300.0,
ntt = 3, gamma_ln = 1.0,
nstlim = 100000, dt = 0.002,
ntpr = 100, ntwx = 100, ntwr = 1000
/
&ewald
order = 4,
/
-----------------------------
NSTEP = 700 TIME(PS) = 21.400 TEMP(K) = 300.17 PRESS =
-218.5
Etot = -74699.8208 EKtot = 19122.0076 EPtot =
-93821.8284
BOND = 544.7494 ANGLE = 1427.3090 DIHED =
2223.9704
1-4 NB = 661.6464 1-4 EEL = 6471.0812 VDWAALS =
11607.7526
EELEC = -116758.3373 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 8577.8177 VIRIAL = 10409.9257 VOLUME =
388345.7996
Density =
0.8201
Ewald error estimate: 0.9435E-04
------------------------------------------------------------------------------
NSTEP = 800 TIME(PS) = 21.600 TEMP(K) = 298.98 PRESS =
-326.6
Etot = -74794.7684 EKtot = 19046.3671 EPtot =
-93841.1355
BOND = 575.3748 ANGLE = 1400.1912 DIHED =
2225.2308
1-4 NB = 633.8584 1-4 EEL = 6453.8437 VDWAALS =
11479.9745
EELEC = -116609.6089 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 8477.3787 VIRIAL = 11210.5540 VOLUME =
387619.0198
Density =
0.8216
Ewald error estimate: 0.7500E-04
------------------------------------------------------------------------------
vlimit exceeded for step 816; vmax = 28847.4477
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 0 436 919 920
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
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Received on Sat Mar 28 2020 - 21:30:03 PDT
