From NWChem
Viewed 666 times, With a total of 4 Posts
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| 3:50:54 AM PDT - Fri, Nov 4th 2011 |
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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?
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
Threads 4
Posts 107
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| 4:06:54 PM PDT - Fri, Nov 4th 2011 |
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Hi,
Can you post your input deck ? Also, how much memory do you have per processor on your system ?
Thanks,
-Niri
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| 3:32:36 AM PST - Mon, Nov 7th 2011 |
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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"
- MEMORY stack 20 heap 20 global 100 mb
MEMORY 50 mb
- 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
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| 3:55:08 AM PST - Tue, Nov 8th 2011 |
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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
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| 1:13:46 AM PST - Thu, Nov 24th 2011 |
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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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