Hi Yao,
A possible reason is that your starting structure is not very good.
pmemd.cuda cannot treat large forces well due to GPU's precision model.
First, please make sure you have the latest patch applied. And, please try
to add an extra line:
vlimit=20,
in your input file and try again. Let us know the result.
Thanks!
Taisung
-----Original Message-----
From: 李耀 <liyao17.mails.tsinghua.edu.cn>
Sent: Saturday, August 25, 2018 9:23 AM
To: amber <amber.ambermd.org>
Subject: [AMBER] Amber18 error: an illegal memory access was encountered
launching kernel kNLSkinTest
Dear amber developers,
I'm using Amber18 pmemd.cuda to run simulation. Here is my input file for
heating:
Heat
&cntrl
imin=0,
irest=0,
ntx=1,
ntpr=100,
ntwx=100,
ntwr=100,
nstlim=10000,
dt=0.002,
tempi=0.0,
temp0=100.0,
ntt=3,
gamma_ln=2.0,
ig=-1,
ntc=2,
ntf=2,
cut=8.0,
ntb=1,
ntp=0,
/
&wt
type='TEMP0', istep1=0, istep2=10000,
value1=0.0, value2=100.0
/
&wt type='END'
/
error message is:
Error: an illegal memory access was encountered launching kernel kNLSkinTest
I've try to run in CPU to get a restart file, but it seemed not work. Do you
know how to fix this?
Best,
Yao Li
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Received on Sat Aug 25 2018 - 07:00:02 PDT
