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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