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 - 06:30:02 PDT
