Subject: Questions about NWChem

From: [email-masked]
Date: Mon, 05 Mar 2001 12:30:11 -0600

Dear CCL'rs

Again, I have a couple of questions, we've been running some "real life"
test with NWChem in a 20 nodes cluster connected by fast ethernet, and 2
problems have come from this:

1) In the MP2/cc-pvdz computation of a 36 atoms molecule we found a
significant difference between Gaussian 98 and NWchem

2) In the computation of a 163 atoms at the HF/6-31G* level, we haven't
been able to do any computation because always crashes with the next
error :
 ------------------------------------------------------------------------

 Arrgggghh        0
 ------------------------------------------------------------------------

 ------------------------------------------------------------------------

  current input line :
   183: task scf
 ------------------------------------------------------------------------

0:0:Arrgggghh:: 0
-10001(s):armci_rcv_req: failed to receive header : 0
  0: ARMCI aborting 0 (0).
-10002(s):armci_rcv_req: failed to receive header : 0
2:Child process terminated prematurely, status=: 256
*************

Can anybody give us some help on this two issues??

Is there any signifficant difference between the MP2 methods of NWChem
and Gaussian??

and what kind of problem are we facing with the communication of the
nodes with the larger job ??

Thanks in advance !
Max