[molpro-user] Problems with molpro and MPI

Guilherme Fernandes de Souza Miguel ak_gfsm at eel.ufu.br
Fri Jan 5 00:17:44 GMT 2007

Dear all,
I am with some problems when  i run molpro on my cluster.
I have successfully compiled molpro with MPI,

ARMCI configured for 2 cluster nodes. Network protocol is 'TCP/IP Sockets'.
molecula4 cluster:0 nodes:1 master=0
molecula1 cluster:1 nodes:1 master=1

MPP nodes  nproc
molecula4    1
molecula1    1
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to   8.0 MW (determined by -G option)

Primary working directories:    /tmp/root
Secondary working directories:  /tmp/root

CPU=P4 3001.548 MHz
Using default tuning parameters for mkl_p4

MPP tuning parameters: Latency=     0 Microseconds,   Broadcast
speed=    0 MB/sec
default implementation of scratch files=ga


and, the job runs in one node, but, when i put into two nodes or more,
he gives me this error

Diagonal Coupling coefficients finished.               Storage:   80796
words, CPU-Time:      0.01 seconds.
Energy denominators for pairs finished in 0 passes.    Storage:  159561
words, CPU-time:      0.00 seconds.
-10000: WARNING:armci_set_mem_offset: offset changed 0 to 1880870912
-10001(s):Segmentation Violation error, status=: 11
1:Child process terminated prematurely, status=: 256
rank 1 in job 1  molecula4_32889   caused collective abort of all ranks
  exit status of rank 1: killed by signal 9

Then, i ask, is there any problem with the -G option ?? should i give
more memory to molpro work ???
is there a problem because i´m using the mpich2 ??

i´ll be glad if anyone could help me ,
thanks anyway

Guilherme Fernandes de Souza Miguel

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