[molpro-user] running error IBM AIX 5.2 / tcgmsg
Jean-Pierre Dognon
dognon at drecam.cea.fr
Fri May 27 08:03:47 BST 2005
Hi,
I try to run a job in parallel (1 node 4 processors) which fail in MP2
part with the following error:
Using GA buffers in DKEXTS. Buffer size= 48.08 MW, File size= 611.67
MW, Incore buffer= 35.17 MW
Warning: trying to exceed free GA space of 32.00 MW
KEXT needed 1 integral passes. Memory used: 149.99 MW CPU time:
29327.15 sec
No memory left in getmem. Have: 0 Need: 8049
GETMEM ERROR IN GETMEM Info Allo
Memory allocation map
---------------------
FldNam VarTyp ID Length iPos
- - - - - - - - - - - - - - - - - - - - - - - -
INFO
ERROR EXIT
CURRENT STACK: MAIN
************************************************************************
**********************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3803.86 600 500 700
960 900 950 970 1000 1100 1400
BASINP VAR GEOM
ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1420 1200
1210 1080 1600 129 1650 1700 1380
V ECP H0
H01 AOSYM SMH P2S MOLCAS OPER JKOP
2 3 10.18 700 1000 2100
GEOM BASIS RHF
5 5 2376.97 4000 4001 4002
4003 3600
6 3 4755.26 4000 4001 4002
7 3 7100.19 4200 4100 5401
8 1 3818.13 5400
PROGRAMS * TOTAL MP2 HF-SCF INT
CPU TIMES * 36113.51 32337.76 3768.41 7.15
REAL TIME * 54939.05 SEC
DISK USED * 35.25 GB
SF USED * 18.05 GB
GA USED * 769.30 MB (max) .00 MB (current)
************************************************************************
**********************************************************
GA ERROR termxy
GA ERROR 0:0:termxy:: 0
0: ARMCI aborting 0 (0).
in the beginning of the output file I have:
ga_uses_ma=false, calling ma_init with nominal heap. Any -G option
will be ignored.
and in the .molprorc:
-G 32000000 # MA memory
have you any idea?
thank you
Best Regards
Jean-Pierre Dognon
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