NWchem 6.1 with CCSDTQ and CCSDTLR


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Gets Around
Quote:Marcinz Jul 3rd 9:37 am
Hello,

Including these modules in the compilation of either 6.1 or 6.0 NWchem, produces this error:

Fatal compilation error: Out of memory asking for 8192.
compilation aborted for ccsdtq_lambda2_18_2.F (code 1)


for big .F files, like this one mentioned here. This happens when using ifort 11.0.x and 11.1.x version of the compilers with -O3. Using -O2 solves the problem for 11.1.x however not for 11.0.x. Using 12.1.x solves the problem completely even with -O3. ulimit -d is unlimited.

My question would be:
1) how could I lower the optimization flag for just those particular files which are too big?

2) how to keep the -O3 flag for 11.0.x compiler and still fix the problem?

3) use -O2 for 11.0.x and fix the problem?

I hope someone will have some more info on this. Thanks! regards.


Try a newer version of the Intel compilers. If the latest still fails, report the bug to Intel via the website or the support system.

The ulimit option is not relevant to this problem.

Best,

Jeff