[gmx-users] how to increase GMX_OPENMP_MAX_THREADS

Lalehan Ozalp lalehan.ozalp at gmail.com
Mon Feb 25 20:05:37 CET 2019

Dear Szilárd,
Thank you for your response. I'm basically simulating an enzyme including a
cofactor and a ligand that is of my interest. I'm trying to observe the
ligand's behaviour through a 30 ns trajectory.

I'm confused by what you said. I used to employ the -nt option according to
the old versions' manuals. It basically advised to enter the number that is
the number of cores in a computer. Which reminds me of the fact that things
have must be changed with the new versions (e.g. CUDA compiling). I'll be
very glad to hear some guidance as I'm trying to learn how to employ GPUs
efficiently just now.

Thank you, best regards,


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