Author Topic: running dscf_mpi with TM 5.10  (Read 5444 times)

cavallo

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running dscf_mpi with TM 5.10
« on: June 19, 2008, 02:03:02 PM »
Hi,
trying to run dscf on an opteron dual core. This is the script I use is:

#!/bin/sh
PARNODES=4
/home/programs/TM-5.10/TURBOMOLE/bin/x86_64-unknown-linux-gnu_mpi/dscf   > dscf.log

plus I put $numprocs 4 in the control file.  The MACHINE FILE simpy contains 4 line with the machine name. I have 4 slave outputs. So, everything seems normal.

What is strange, is that after 10 minutes I see 5 dscf jobs using cpu. I expected 4 using cpu, the fifth just spawning processes, so that the used cpu should be almost 0.

  PID   TIME+  COMMAND
13254 10:49.12 dscf_mpi
13255 11:22.49 dscf_mpi
13258 11:18.50 dscf_mpi
13257 11:25.62 dscf_mpi
13256 11:01.32 dscf_mpi

 The hp_mpi_appfile created by dscf contains 5 lines as the one below:

-h k116 -e LD_LIBRARY_PATH=/home/programs/TM-5.10/TURBOMOLE/libso/em64t-unknown-linux-gnu_mpi:/home/programs/ifort/lib:/home/programs/TM-5.10/TURBOMOLE/libso/x86_64-unknown-linux-gnu_mpi/ -e MPI_REMSH=/usr/bin/ssh -e MPI_WORKDIR=/scratch/cavallo/n -e MPI_FLAGS=y0 -np 1 /home/programs/TM-5.10/TURBOMOLE/bin/x86_64-unknown-linux-gnu_mpi/dscf_mpi

Is this normal ?  Why all 5 dscf_mpi are sucking cpu time ?
TIA,
Luigi


 

cavallo

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Re: running dscf_mpi with TM 5.10
« Reply #1 on: June 19, 2008, 02:54:11 PM »

I just found the  "TM 591 parallel - to many computing(!) processes" thread, and I discovered that adding -intra=nic to the mpirun execution line in dscf solved the issue.

Sorry for duplicating a post.
Luigi