Issue with mpp molpro
Louis
lgl at delta.fullerton.edu
Thu Apr 3 19:19:07 BST 2003
Hello,
I new to molpro and and extreme newbie when it comes to the parallel
version. With that said, I have sucessfully compiled molpro with tcgmsg
support under Redhat Linux 7.3 (Intel fortran compiler), but I seem to
be having a problem tuning or running the test suite.
When I try to run the tuning.com file (./molpro ../tuning.com ) nothing
seems to happen at all.
I can see the processes:
12809 root 16 0 532 532 448 T 0.0 0.2 0:00 molpro
12812 root 15 0 1596 1596 416 S 0.0 0.7 0:00 parallel
12813 root 15 0 10492 2320 788 S 0.0 1.0 0:00
molprop_2002_6_
But there is no activity.
Also, if I run a system call trace:
strace -f ./molpro ../tuning.com
I can see somthing waiting to recieve data from an open socket (part of
tcgmsg, I presume):
[pid 12813] gettimeofday({1049390319, 356965}, NULL) = 0
[pid 12813] getpid() = 12813
[pid 12813] open("/tmp/forttempCAkfsb", O_RDWR|O_CREAT|O_EXCL, 0600) = 4
[pid 12813] close(4) = 0
[pid 12813] open("/tmp/forttempCAkfsb",
O_WRONLY|O_CREAT|O_TRUNC|O_LARGEFILE, 0666) = 4
[pid 12813] close(4) = 0
[pid 12813] open("/tmp/forttempCAkfsb", O_RDWR|O_LARGEFILE) = 4
[pid 12813] recv(3,
These processes will sit arount for hours taking up zero cpu cycles
until I kill them off.
I'm sure my molpro environment is not configured for parallel execution,
but so far I've not been able to find much information on how to set a
parallel environment up (ie creating a PROGRP file for the tcgmsg
"parallel" command).
Can anyone point me in the right direction to get my molpro environment
working?
Thanks for you help,
Louis
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