Re: [AMBER] Heating error in complex

From: sandeep singh <sandeepsingh1131991.gmail.com>
Date: Fri, 31 Aug 2018 02:07:23 +0530

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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Received on Thu Aug 30 2018 - 14:00:03 PDT
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