[AMBER] Regarding compatibility of PLUMED with the MPI and CUDA versions of pmemd

From: SATYAJIT KHATUA <satyajitkhatua09.gmail.com>
Date: Sun, 23 Feb 2020 11:28:43 +0530

Hello everybody,
                          During patching of PLUMED into AMBER, I have come
across this: https://www.plumed.org/doc-master/user-doc/html/amber18.html
in PLUMED page and it is mentioned that PLUMED can be patched with AMBER
using standard patching procedure. However from the mailing list of AMBER,
I came to know that I don't have to patch PLUMED into AMBER as PLUMED can
be interfaced with AMBER with mentioning "plumed = 1,
plumedfile='plumed.dat' " in the AMBER input file and setting the
PLUMED_KERNEL env variable in my bashrc profile. Also It has been mentioned
that PLUMED can be interfaced with sander but not with pmemd. I have also
experienced the same when I checked PLUMED with sander.MPI and pmemd.MPI.
For the first case it is running smoothly but for the later, it has stopped
with some error messages. So, which one is working, the one that is
mentioned in PLUMED page or the one that I saw in AMBER mailing list?? can
PLUMED be patched with pmemd of AMBER? If yes, then is there any standard
patching procedure to run PLUMED with pmemd.CUDA as I don't have GPUs in

Best regards,
Satyajit Khatua
Dept. of Chemistry,
IIT Kharagpur, Kharagpur.
AMBER mailing list
Received on Sat Feb 22 2020 - 22:00:01 PST
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