dear all
I'm trying to run a MD simulation with pmemd.cuda using the cmdline
*time pmemd.cuda -O -i md.in -o md.out -p com.wat.leap.prm7 -c npt.rst7
-ref npt.rst7 -x md.trj -inf md.info -r md.rst7;*
this is the md.in file
*production dynamics*
* &cntrl*
* imin=0, irest=1, ntx=5,*
* nstlim=25000000, dt=0.002,*
* ntc=2, ntf=2,*
* cut=10.0, ntb=2, ntp=1, taup=2.0,*
* ntpr=1000, ntwx=1000, ntwr=50000,*
* ntt=3, gamma_ln=2.0,*
* temp0=300.0,*
*/*
After about 1000 min the run crashes with the error
*cudaMemcpy GpuBuffer::Download failed unspecified launch failure*
I also tried with ig=-1 and ntf=1, as suggested by someone in this mailing
list, but the error is the same.
I think to use the most updated version because the md.out contains
*|--------------------- INFORMATION ----------------------*
*| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.*
*| Version 12.2*
*| *
*| 01/10/2013*
*| *
*| Implementation by:*
*| Ross C. Walker (SDSC)*
*| Scott Le Grand (nVIDIA)*
*| Duncan Poole (nVIDIA)*
*| *
*| CAUTION: The CUDA code is currently experimental.*
*| You use it at your own risk. Be sure to*
*| check ALL results carefully.*
*| *
*| Precision model in use:*
*| [SPFP] - Mixed Single/Double/Fixed Point Precision.*
*| (Default)*
*| *
*|--------------------------------------------------------*
using another protein-ligand complex the simulation finished correctly. Any
suggestions?
thank you in advance
Alessandro
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Received on Mon Mar 25 2013 - 05:30:02 PDT
