[CPMD-list] compile for myrinet
eric hu
erichu_linux at yahoo.com
Thu Aug 8 19:11:12 CEST 2002
Hi, I tried to compile CPMD 3.5 for myrinet mpich. The
job stops after reading all the input info and
starting to broadcast into each processor. I wonder if
anyone has met similar situation or the code needed to
be modified for myrinet. Thanks!
Eric
| Pseudopotential Report Thu Nov 30
13:19:26 1995 |
------------------------------------------------------------
| Atomic Symbol : O
|
| Atomic Number : 8
|
| Number of core states : 1
|
| Number of valence states : 2
|
| Exchange-Correlation Functional :
|
| Slater exchange : .6667
|
| LDA correlation : Lee-Yang-Parr
|
| Exchange GC : Becke (1988)
|
| Correlation GC : Lee-Yang-Parr
|
| Electron Configuration : N L Occupation
|
| 1 S 2.0000
|
| 2 S 2.0000
|
| 2 P 4.0000
|
| Full Potential Total Energy -75.023693
|
| Trouiller-Martins normconserving PP
|
| n l rc energy
|
| 2 S 1.0500 -.87404
|
| 2 P 1.0500 -.33186
|
| 3 D 1.0500 -.33186
|
| Number of Mesh Points : 631
|
| Pseudoatom Total Energy -15.775323
|
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC
PSEUDOPOTENTIAL *
* H 1.0080 1.2000 NO S
LOCAL *
* C 12.0112 1.2000 NO KLEINMAN S
NONLOCAL *
* P
LOCAL *
* O 15.9994 1.2000 NO KLEINMAN S
NONLOCAL *
* P
LOCAL *
****************************************************************
(stops here in the queue)
__________________________________________________
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