Dear all,
I am using AMBER18 on Cuda enabled system.
I have minimized the system by using this min.in :-
minimise protein-ligand
&cntrl
imin=1,maxcyc=1000,ncyc=500,
cut=8.0,ntb=1,
ntc=2,ntf=2,
ntpr=100,
ntr=1, restraintmask=':1-358',
restraint_wt=2.0
I performed the heating by using this heat.in:-
heat protein-ligand
&cntrl
imin=0,irest=0,ntx=1,
nstlim=250000,dt=0.002,
ntc=2,ntf=2,
cut=8.0, ntb=1,
ntpr=500, ntwx=500,
ntt=3, gamma_ln=2.0,
tempi=0.0, temp0=300.0, ig=-1,
ntr=1, restraintmask=':1-358',
restraint_wt=2.0,
nmropt=1
/
&wt TYPE='TEMP0', istep1=0, istep2=25000,
value1=0.1, value2=300.0, /
&wt TYPE='END' /
But i got this error:-
an illegal memory access was encountered launching kernel kHLSkinTest.
I have tried the minimization with restraint 5.0, 10.0 and even without
restraint and heating also with similar pattern. But i got the same error.
For this case, I have tried the heating on CPU also and i got this error:-
STOP PMEMD Terminated Abnormally.
I have attached heat.out for CPU.
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- application/octet-stream attachment: heat.out
Received on Thu Aug 30 2018 - 14:00:03 PDT
