[AMBER] error in MD simulation

From: <erik.laurini.di3.units.it>
Date: Thu, 25 Jun 2015 14:17:56 +0000

Dear Amber users,
I'm trying to perform a simulation of a dimeric protein (about 90 aa for each chain) solvated using TIP3P water model in a cubic box, total number of atoms = 66656. I run the simulations with PMEMD on NVIDIA GPU. After the minimization, the calculation crashes with the following error:

cudaMemcpy GpuBuffer::Download failed an illegal memory access was encountered
At line 137 of file inpcrd_dat.F90 (unit = 9, file = 'heat_solv.rst')
Fortran runtime error: End of file

I red in the blog that it could be a restraints problem but I received the same error even when I set ntr=0. In attachment you can find the input parameters that I tried to use for my simulation...this is only the early stage after that I plan to carried out the equilibration in NPT and the production in NVT ensemble.
Could you please help me or give me any advice about this error?
Thanks in advance!

-erik-

Dr. Erik Laurini
Dipartimento di Ingegneria e Architettura
UniversitÓ degli Studi di Trieste Via Valerio 10, 34127, Trieste (Italy)
Tel. + 39 0405583440



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Received on Thu Jun 25 2015 - 07:30:04 PDT
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