[AMBER] Problem using nmropt=1 with CUDA - AMBER 14

From: Jenner Bonanata <jbonanata.fcien.edu.uy>
Date: Thu, 16 Feb 2017 14:09:16 -0300

Hi, I'm having the following error when running an MD simulation with the
nmropt=1 option:

Error: an illegal memory access was encountered launching kernel
kClearForces cudaFree GpuBuffer::Deallocate failed an illegal memory access
was encountered

Here's the input file:

  imin=0, ntx=1, irest=0,
  nstlim=250000, dt=0.002,
  ntf=2, ntc=2,
  tempi=0.0, temp0=300.0,
  ntpr=1000, ntwx=1000, ntwr=10000,
  cut=8.0, ioutfm=1,
  ntb=1, ntp=0, ntt=3, ig=-1, gamma_ln=2,
&wt type='TEMP0', istep1=0, istep2=150000, value1=0.0, value2=300.0, /
&wt type='TEMP0', istep1=150000, istep2=500000, value1=300.0, value2=300.0,
&wt type='END' /

At first I thought it was an issue with Langevin thermostat, so I switched
to Berendsen, the simulation runs but energies are in asterisks.

So, I tried disabling the nmropt=1 and simulation runs fine with either

Here's the restraints file:

&rst iat=6664,6447, r1=-20.0, r2=2.0, r3=2.0, r4=20.0, rk2=10., rk3=10., /
&rst iat=6665,2500, r1=-20.0, r2=1.8, r3=1.8, r4=20.0, rk2=10., rk3=10., /
&rst iat=5390,6446, r1=-20.0, r2=3.5, r3=3.5, r4=20.0, rk2=10., rk3=10., /
&rst iat=6656,2412, r1=-20.0, r2=3.5, r3=3.5, r4=20.0, rk2=20., rk3=20., /
&rst iat=6656,2436, r1=-20.0, r2=2.0, r3=3.5, r4=20.0, rk2=10., rk3=10., /
&rst iat=6656,2416, r1=-20.0, r2=2.0, r3=3.5, r4=20.0, rk2=10., rk3=10., /

Thanks in advance,

Jenner Bonanata
Laboratorio de Química Teórica y Computacional
Instituto de Química Biológica
Facultad de Ciencias
Universidad de la República
Montevideo 11400, Uruguay
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Received on Thu Feb 16 2017 - 09:30:02 PST
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