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Re^2: How should one use Firefly with IntelMPI?

olgerdovich
olgerdovich@yandex.ru


Ok, thanks for reply.
However, I still can't understand how to make it work.

Here is my script to run firefly:

#!/bin/bash

export PATH=/media/olgerdovich/ssd/QuaChem/firefly820_linux_intel/:$PATH
export LD_LIBRARY_PATH=/opt/intel/impi/4.1.3.049/lib

firefly820 -i /media/olgerdovich/ssd/QuaChem/firefly_files/inps/bench13.inp -o /media/olgerdovich/ssd/QuaChem/firefly_files/outs/bench13.out  -t /media/olgerdovich/ssd/QuaChem/firefly_files/temp /media/olgerdovich/ssd/QuaChem/firefly_files/temp.1 /media/olgerdovich/ssd/QuaChem/firefly_files/temp.2 /media/olgerdovich/ssd/QuaChem/firefly_files/temp.3 -stdext -r -p -f -np 4 &



and it run Firefly only in serial mode, just ignoring string "-stdext -r -p -f -np 4 "; if I put this string before "-t ..." key, it returns

FATAL ERROR INITIALIZING FIREFLY! CHECK YOUR COMMAND LINE OPTIONS!

ON MASTER RANK, ERROR CODE IS : 0x00000040
   Unable to create/chdir to a temporary working directory


Obviously, there is some silly mistake in my way to run firefly, but I can't catch the problem.
Please, help me make it work.

Thanks in advance


UPDATE: SOLVED, solution in the parent post. Indeed, it was a silly mistake.


On Fri Sep 8 '17 1:11pm, GrEv wrote
-----------------------------------
>Hi,

>To run Firefly in parallel you need libraries of IntelMPI which are located in "lib"
>directory, which itself is a subdirectory of the IntelMPI package.
>You should afford Firefly the (full) path to those libraries. For that
>use either export or setenv depending on your shell environment:

>export LD_LIBRARY_PATH=here-put-the-path-to-the-libraries:$LD_LIBRARY_PATH

>or with setenv

>setenv LD_LIBRARY_PATH    here-put-the-path-to-the-libraries

>*Be aware that you IntelMPI libraries are compiled in 32 bit!
>
>
>Best regards,
>Evgeniy

>On Fri Sep 8 '17 1:51am, olgerdovich wrote
>------------------------------------------
>>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.htmhttp://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.htmhttp://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.htmhttp://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.htmhttp://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.htmhttp://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.htmhttp://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.htmhttp://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.htmlhttp://classic.chem.msu.su/gran/gamess/linux_mpich.htmlhttp://classic.chem.msu.su/gran/gamess/linux_mpich.htmlhttp://classic.chem.msu.su/gran/gamess/linux_mpich.htmlhttp://classic.chem.msu.su/gran/gamess/linux_mpich.htmlhttp://classic.chem.msu.su/gran/gamess/linux_mpich.htmlhttp://classic.chem.msu.su/gran/gamess/linux_mpich.htmlhttp://classic.chem.msu.su/gran/gamess/linux_mpich.htmlhttp://classic.chem.msu.su/gran/gamess/linux_mpich.htmlhttp://classic.chem.msu.su/gran/gamess/linux_mpich.htmlhttp://classic.chem.msu.su/gran/gamess/linux_mpich.htmlhttp://classic.chem.msu.su/gran/gamess/linux_mpich.htmlhttp://classic.chem.msu.su/gran/gamess/linux_mpich.htmlhttp://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.htmlhttp://classic.chem.msu.su/gran/gamess/linux_lam.htmlhttp://classic.chem.msu.su/gran/gamess/linux_lam.htmlhttp://classic.chem.msu.su/gran/gamess/linux_lam.htmlhttp://classic.chem.msu.su/gran/gamess/linux_lam.htmlhttp://classic.chem.msu.su/gran/gamess/linux_lam.htmlhttp://classic.chem.msu.su/gran/gamess/linux_lam.htmlhttp://classic.chem.msu.su/gran/gamess/linux_lam.htmlhttp://classic.chem.msu.su/gran/gamess/linux_lam.htmlhttp://classic.chem.msu.su/gran/gamess/linux_lam.htmlhttp://classic.chem.msu.su/gran/gamess/linux_lam.htmlhttp://classic.chem.msu.su/gran/gamess/linux_lam.htmlhttp://classic.chem.msu.su/gran/gamess/linux_lam.htmlhttp://classic.chem.msu.su/gran/gamess/linux_lam.htmlhttp://classic.chem.msu.su/gran/gamess/linux_lam.html ) and general list of Linux MPI_impementations ( http://classic.chem.msu.su/gran/gamess/linux-mpis.htmlhttp://classic.chem.msu.su/gran/gamess/linux-mpis.htmlhttp://classic.chem.msu.su/gran/gamess/linux-mpis.htmlhttp://classic.chem.msu.su/gran/gamess/linux-mpis.htmlhttp://classic.chem.msu.su/gran/gamess/linux-mpis.htmlhttp://classic.chem.msu.su/gran/gamess/linux-mpis.htmlhttp://classic.chem.msu.su/gran/gamess/linux-mpis.htmlhttp://classic.chem.msu.su/gran/gamess/linux-mpis.htmlhttp://classic.chem.msu.su/gran/gamess/linux-mpis.htmlhttp://classic.chem.msu.su/gran/gamess/linux-mpis.htmlhttp://classic.chem.msu.su/gran/gamess/linux-mpis.htmlhttp://classic.chem.msu.su/gran/gamess/linux-mpis.htmlhttp://classic.chem.msu.su/gran/gamess/linux-mpis.htmlhttp://classic.chem.msu.su/gran/gamess/linux-mpis.htmlhttp://classic.chem.msu.su/gran/gamess/linux-mpis.htmlhttp://classic.chem.msu.su/gran/gamess/linux-mpis.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?

[ This message was edited on Sat Nov 4 '17 at 10:04pm by the author ]


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