ROAR-CP calculation on axp machines

From: HIRAO <hirao_at_ncube.human.nagoya-u.ac.jp>
Date: Wed 31 May 2000 11:23:02 +0900

Dear list members,

   Now I am begining a QM/MM study by using the
ROAR program. However, in testing the performance
of the program by calculating the sample demo of HCAII at
demo/roar/coupled/ , I met the folloing trouble.
   "escf" values calculated on xp1000 workstations
largely differ from the correct values (in demo_qmmm.out),
whereas values calculated on SGI machines show only
little(?) difference.
   For example, the first 10 esf values for both machines are ...

----- SGI -----
 escf --> -188.6457639171858
 escf --> -188.8235439910495
 escf --> -189.1166301830090
 escf --> -189.5212588869908
 escf --> -190.0419032338541
 escf --> -190.5917845003423
 escf --> -191.1881699582736
 escf --> -191.8229450605722
 escf --> -192.5340733262710
 escf --> -193.2396915067802

----- XP1000
 escf --> -188.655855084537
 escf --> -187.775560038339
 escf --> -183.622990995282
 escf --> -174.191115104564
 escf --> -158.593207019614
 escf --> -136.536892595410
 escf --> -107.956239101855
 escf --> -73.2455634161743
 escf --> -33.9538729554479
 escf --> 7.49879035851336

and values in the sample output file are...

----- demo_qmmm.out -----

 escf --> -188.1682744101126
 escf --> -188.3459198068158
 escf --> -188.6388413305249
 escf --> -189.0433030630520
 escf --> -189.5638616754150
 escf --> -190.1137508591491
 escf --> -190.7101882513962
 escf --> -191.3450183429086
 escf --> -192.0563241936179
 escf --> -192.7619471662765

Would anyone please tell me the proper way of
succeeding in calculation or compilation on axp
machines? I tried both f77 and f90 types of
compilation for reference.

Thanks in advance.


--
Hajime HIRAO
Nagoya University
Received on Tue May 30 2000 - 19:23:02 PDT
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