[molpro-user] CCSD error

[tapang at barc.gov.in]

Dear MOLPRO-Users,

We trying to run MOLPRO (retreived from binary mpp RMP file)in our linux 
clusters(distributed memory structure) with the following command:

/usr/local/bin/molpro -d /scratch/ -G 400000000 -n 4 --mpirun-machinefile \ 
nodefile -N "user1:node01:2,user1:node02:2" file.com &

Is this command is OK for running MOLPRO for this kind of clusters?


We are facing problem in running this. If we run single point ccsd(T) or QCISD
(T), then it is ok for small molecule. However, in geometry optimization run 
(even for samll system)it is not even completing one step. Ours is a intel 
xeon clusters.

Part of the output is given below and error as well as input file also given 
below:
--------------------------------------------------------------
ARMCI configured for 2 cluster nodes. Network protocol is 'TCP/IP Sockets'.

 MPP nodes  nproc
 ameya056.compune    2
 ameya058.compune    2
 ga_uses_ma=false, calling ma_init with nominal heap.
 GA-space will be limited to 400.0 MW (determined by -G option)

 Primary working directories:    /scratch/
 Secondary working directories:  /scratch/

 CPU=P4 3600.323:3600.323 MHz
 Using default tuning parameters for linux_unknown

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

--------------------------------------------------------------
Sometime job is just stuck after few minutes, CPU's are running but no output 
even after waiting 2-3 days, although for completion of one step it should 
take maximum 30 mins. Sometimes it is giving following error:
----------------error-----------------------------------------
  6: snd_remote: writing message to socket 200599999 (0xbf4e9bf).
system error message: Connection reset by peer
7:SigIntHandler: interrupt signal was caught: 2
Last System Error Message from Task 7:: No such file or directory
  7: ARMCI aborting 2 (0x2).
system error message: No such file or directory
----------------------------------------------------------------

Would you please help us in fixing the problem.
With thanks

Tapan Ghanty

--------------------------------------------------------------------
INPUT FILE

! bench/hbef.com $Revision: 2006.0 $
***,HBeF big basis
memory,800,m
file,1,/scratch/bau3_qcisd1.int
file,2,/scratch/bau3_qcisd1.wfu,new
include bench/4/timing
jobname='bau3_qcisd1'
mpptim_save='bau3_qcisd1.dat'

gprint,cpu
geomtyp=xyz
geometry={
  4
CCSD(T) calculations
 ATOM1        0.0000000000   0.0000000000   0.0000000000
 ATOM2       -0.9975449283   1.7277984986   0.0000000000
 ATOM3       -0.9975449283  -1.7277984986   0.0000000000
 ATOM4        1.9950898565   0.0000000000   0.0000000000
}
gthresh,energy=1.d-6
basis={
 ECP,ATOM2,ECP60MDF,
basis,ATOM2,ECP60MDF
basis,ATOM1,AVTZ,
}

int
timing
hf;
timing
qcisd(t)
optg
timing

show,e
report


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