[gmx-users] GPU g_energy problem

Andrei Neamtu neamtuandrei at gmail.com
Mon Nov 25 09:41:18 CET 2013


Dear GMX users,

I am simulating a system of two proteins in TIP4P water box. The
simulations are performed on a system with 3 servers each containing 16 CPU
cores and 2 Tesla 2090 GPU.
The problem thai I encounter is related to the saved interaction energies
in the .edr file and read with g_energy.

It seems that when using the GPU acceleration none of the interaction
energies are saved for the short-range non-bonded interaction computed on
the GPU.
The SOL (solvent) - SOL LJ-SR and Coul-SR are all ZERO. Also Protein - SOL
are all zero.
When using CPU only accceleration these energies are saved correctly!
Despite the zeroes in the energy file the simulations seems to proceed
correctly when visually inspected.

I wonder in I do not miss something obvious.

I am asking if anybody observed a similar behaviour and what should be the
solution to this problem.


I upgraded to 4.6.4 version but also on 4.6.1 the problem was still present.

 ------------------------
 Dr. Andrei Neamtu, PhD, Lecturer
 Dept. of Physiology
"Gr. T. Popa" Iasi University of Medicine and Pharmacy
 http://www.umfiasi.ro/
 str. Universitatii nr. 16
 IASI, Jud. Iasi
 ROMANIA
 ----------------------


More information about the gromacs.org_gmx-users mailing list