Working Directory =xxxxxx/TI/0.01592
Date = Fri Nov 29 09:22:34 EST 2019
SLURM_GPUFILE ...
gpuNum=
vlimit exceeded for step 0; vmax = 36.5121
vlimit exceeded for step 1; vmax = 47.8775
vlimit exceeded for step 2; vmax = 39.0690
vlimit exceeded for step 3; vmax = 36.5022
vlimit exceeded for step 4; vmax = 57.3912
vlimit exceeded for step 4; vmax = 32.3034
vlimit exceeded for step 5; vmax = 27.7548
vlimit exceeded for step 5; vmax = 33.3245
vlimit exceeded for step 6; vmax = 67.4951
vlimit exceeded for step 6; vmax = 42.9153
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5
Hi,
In my equlibriation steps in TI, in the final step I always am getting this error.
Any help will be useful.
Thanks
Input file contents attached below
&cntrl
imin = 0, nstlim = 10000, dt = 0.002,
irest = 1, ntx = 5, ig = -1,
tempi = 300.0, temp0 = 300.0,
ntc = 2, ntf = 1, tol = 0.00001,
taup = 0.1,
ntwx = 10000, ntwe = 0, ntwr = 1000, ntpr = 1000,
cut = 10.0, iwrap = 1,
ntt =3, ntb = 2, ntp = 1, gamma_ln=1.0,
nscm = 0,
ntr=1, restraintmask=':287', restraint_wt=100,
icfe = 1, clambda=0.01592, ifsc=1,
timask1=':C3N',timask2='',
scmask1 = ':C3N', scmask2 = ''
/
Debarati
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Received on Fri Nov 29 2019 - 07:00:02 PST
