NWchem 6.1 with CCSDTQ and CCSDTLR
Just Got Here
2:37:31 AM PDT - Tue, Jul 3rd 2012
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.

Forum Vet
8:40:17 AM PDT - Tue, Jul 3rd 2012
These are compiler problems that are beyond our control.

1. You will have to hack the makefile. Take a look at the GNUMakefile in the directory where this file lives (src/tce/ccsdtq_lambda). You will see that all .o files are listed in the OBJ_OPTIMIZE. Simply take the offending file out of the list and add another variable OBJ, i.e. OBJ=ccsdtq_lambda2_18_2.o , and now it will be compiled at a lower level of optimization. Don't do it with all files as it will affect the performance of the code.

2. It's a compiler problem. This file is a single but complex routine (it's the complexity of do-loops not the size that creates the optimization problem)and there is no way to split it. Only way is to reduce the optimization level or switch to a different compiler.

3. Same as 2. You could try setting FOPTIONS += -O1 (or -O0) at the end of the GNUMakefile.

Bert


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.

Gets Around
9:42:12 AM PST - Wed, Dec 10th 2014
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


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