[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!


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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