DFT Frequency Analysis failing on Infiniband Cluster


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Quote:Aguevara Jul 18th 11:58 am

Using ARMCI_DEFAULT_SHMMAX=8096
argument  1 = fen_07.in
0 using x=8096 SHMMAX=8290304KB
20 using x=8096 SHMMAX=8290304KB
60 using x=8096 SHMMAX=8290304KB
40 using x=8096 SHMMAX=8290304KB

Is there a maximum value of ARMCI_DEFAULT_SHMMAX that I can use?

Thanks for your help

Alfredo


With the vanilla 6.3 code, the maximum value turns out to be 8192.
If you want to increase it to 65536, you would need to recompile the tools with
the option MAYBE_FFLAGS="ARMCI_DEFAULT_SHMMAX_UBOUND=65536"
In other words, here is what you need to do

1) cd $NWCHEM_TOP/src/tools
2) rm -rf build
3) make MAYBE_FFLAGS="ARMCI_DEFAULT_SHMMAX_UBOUND=65536"
...