Hi Prof Case
I shared my input file in amber mailing list .
Is it not showing up?
It works when I do the same thing on cpus using pmemd.MPI, but I need to get the process calibrated for GPUs else I have like 80 such calculations to do and it would be nit so viable using 12 processors versus using pmemd.cuda
Thanks
My input file is as follows:
&cntrl
imin = 0, nstlim = 500, dt = 0.001,
irest = 1, ntx = 5, ig = -1,
tempi = 300.0, temp0 = 300.0,
ntc = 2, ntf = 1, tol = 0.00001,
ntwx = 1, ntwe = 1, ntwr = 1, ntpr = 1,
cut = 12.0,
ntt =3, ntb = 1, ntp = 0, gamma_ln=2.5,
nscm = 0,
ntr=1, restraintmask=':1', restraint_wt = 20.00,
icfe = 1, clambda = 0.43738, ifsc=1,
timask1=':C3N',timask2='',
scmask1=':C3N', scmask2=''
From: David A Case<mailto:david.case.rutgers.edu>
Sent: Friday, March 6, 2020 7:48 AM
To: AMBER Mailing List<mailto:amber.ambermd.org>
Subject: Re: [AMBER] TI production error in nstep =1
On Thu, Mar 05, 2020, Debarati DasGupta wrote:
>Error: an illegal memory access was encountered launching kernel kNLSkinTest
>Any ideas on how to tackle this error?
What happens if you run the same short job on a CPU? Do you see rapid
energy changes on the first few steps?
Are you able to share the input files so that someone (not me!) could
try to reproduce the problem?
..thx...dac
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Received on Fri Mar 06 2020 - 07:00:01 PST
