Question on running NWCHem


  • Guest -
3:50:54 AM PDT - Fri, Nov 4th 2011
Hello everyone.
I have the following problem with getting NWChem 6.0 running on a cluster.
I have compiled it with icc & ifort, with ARMCI enabled, and trying to run with mvapich on a cluster.
I have 16 logical processes available to the mpirun.
When I use 8 processes, everything is OK without any modifications.
When I run it with 16 processes it crashes with two possibilities.
With MEMORY 200 mb in the input deck
MA error: MA_init: could not allocate 104857808 bytes

With less MEMORY (say, MEMORY 50 mb)

it runs, but fails on

     Symmetry analysis of molecular orbitals - initial

     -------------------------------------------------
(rank:7 hostname:node-63-09 pid:18522):ARMCI DASSERT fail. openib.c:armci_pin_contig_hndl():989 cond:(memhdl->memhndl!=((void *)0))
(rank:0 hostname:node-63-09 pid:18515):ARMCI DASSERT fail. openib.c:armci_pin_contig_hndl():989 cond:(memhdl->memhndl!=((void *)0))
Last System Error Message from Task 0:: Bad address
Exit code -3 signaled from node-63-09

Am I missing something?

Forum Regular
4:06:54 PM PDT - Fri, Nov 4th 2011
Hi,

Can you post your input deck ? Also, how much memory do you have per processor on your system ?

Thanks,
-Niri

  • Guest -
3:32:36 AM PST - Mon, Nov 7th 2011
The memory per processor: the node has two 4-core processors, and one node has 8 gigabytes,
thus per "logical processor", if I am not mistaken, there is 1 gigabyte of memory

Here is my input deck:
title "Ethane computation"
  1. MEMORY stack 20 heap 20 global 100 mb
MEMORY 50 mb
  1. limit datasize unlimited
geometry units au
  c           0.6094586161   0.6160650301  -1.2654645911

  c           1.8999383856   0.8008185091  -0.9716170053

  h           0.1832886491   0.9616353117  -2.2014576524

  h           -0.0650946835   0.1131451391  -0.5805989621

  h           2.3264366884   0.4553960096  -0.0357437284

  h           2.5742223443   1.3038000003  -1.6567380607
end
basis noprint
  c library 3-21g

  h library 3-21g
end
task scf optimize
task scf vscf

Can you post your input deck ? Also, how much memory do you have per processor on your system ?

Thanks,
-Niri

  • Guest -
3:55:08 AM PST - Tue, Nov 8th 2011
Sorry for the previous post --- I am not yet familiar with this forum.

the input deck is


title "Ethane computation"
MEMORY 50 mb
geometry units au
 c           0.6094586161   0.6160650301  -1.2654645911



 c           1.8999383856   0.8008185091  -0.9716170053



 h           0.1832886491   0.9616353117  -2.2014576524



 h           -0.0650946835   0.1131451391  -0.5805989621



 h           2.3264366884   0.4553960096  -0.0357437284



 h           2.5742223443   1.3038000003  -1.6567380607

end
basis noprint
 c library 3-21g



 h library 3-21g

end
task scf optimize
task scf vscf

  • Guest -
1:13:46 AM PST - Thu, Nov 24th 2011
So, no comments what can I do with that problem?
The input file above works fine for up to 8 nodes. On 16 nodes it crashes.
Maybe this line is close to the problem?

export LIB_DEFINES="-DDFLT_TOT_MEM=1048576"

Ivan


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