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How should one use Firefly with IntelMPI? (SOLVED)

olgerdovich
olgerdovich@yandex.ru


Dear colleagues,

I apologize for a newbee-style question, but I was not able to find an answer in a reasonable way, so I ask you.

Prof. Granovsky recommends using IntelMPI or (as far as I remeber) LAM-MPI and not OpenMPI (which is "buggy and has serious flaws by design"), with precaution that old, 32-bit, version should be used ( http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C30a000202by4-9795-569+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C30a000202by4-9795-569+00.htm ).

However, I couldn't find an instruction what should I do (after downloading of the proper version of ItelMPI, 4.1 rev. 3) to run Firefly under Linux (mint 18.2 in my case) in parallel with this tool.

There are instructions for MPICH ( http://classic.chem.msu.su/gran/gamess/linux_mpich.htmlhttp://classic.chem.msu.su/gran/gamess/linux_mpich.html ), for LAM/MPI ( http://classic.chem.msu.su/gran/gamess/linux_lam.htmlhttp://classic.chem.msu.su/gran/gamess/linux_lam.html ), but nothing special about IntelMPI.

Previously I used Firefly on Windows-based machines and only recently switch to linux-based one. I'm not very familiar with area of MPI except some very general considerations.
So I will be grateful for any instruction or link on somewhat of that kind related to the post theme. How should I make Firefly be aware of the presence of IntelMPI tool and run with it?


UPDATE: SOLVED

Indeed, it is very easy, I just made a stupid mistake in command line.
It looks simple when works, but totally complicated while Linux-newbie is trying to make it work.
Hoping it will help someone who is not so familiar with all this stuff (just like I am) I put here these (trite for experienced users) words to run firefly in parallel under linux on a single 4-core intel processor, just as an example.

#!/bin/bash
export LD_LIBRARY_PATH=_full_path_to_32bit_intelMPI_lib, something like /opt/intel/impi/4.1.3.049/lib_
export PATH=_full_path_to_firefly_program_>:$PATH
mpirun -n 4 firefly820 -i /_full_path_to_input_ -o /_full_path_to_output_ -stdext -r -p -f &

My mistake was to use "-np 4" key for firefly, like in windows, while it should go as a key for mpirun.
Creation and indication of temporary directories is unnecessary, despite it is claimed in old directions for running firefly in parallel. If they are given in command line under "-t" key, they should exist before running firefly, "-ex " should precede "-t" key (otherwise error " Loading P2P interface library... error loading library!" terminates firefly, if "-ex ..." omitted completely, or "ERROR CODE IS : 0x00000040
   Unable to create/chdir to a temporary working directory" terminates firefly, if "-ex ..." goes after "-t" key).
However, both "-t" and "-ex" could be omitted.
Other keys are explained in corresponding part of manual http://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.html

I do not claim that it is a completely correct way, but it works.

[ This message was edited on Sat Nov 4 '17 at 10:03pm by the author ]


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