ybody has any better suggestion,
please let me know. Thanks.
Regards,
Suman.
On Wed, Sep 11, 2019 at 12:04 PM Suman Chakrabarty <
chakrabarty.su...@gmail.com> wrote:
> Hello!
>
> I am trying to use the -multidir feature of mdrun for setting up a REMD
> simulation on a Cray XT syste
Hello!
I am trying to use the -multidir feature of mdrun for setting up a REMD
simulation on a Cray XT system. It requires the "aprun" launcher to spawn
the parallel processes rather than the usual mpirun (which I have
successfully used with -multidir before).
I am using the 2019.3 version of Gro
Hello!
1. It seems I have encountered a minor bug (?) in repl_ex.c for
version 4.6.x (for NPT simulations only):
Line 880 (in version 4.6.5):
fprintf(fplog, " dpV = %10.3e d = %10.3e\nb", dpV, delta + dpV);
should be:
fprintf(fplog, " dpV = %10.3e d = %10.3e\n", dpV,
