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devinamatthews / aquarius

Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is primarily focused on iterative methods such as CC, CI, and EOMCC.
BSD 3-Clause "New" or "Revised" License
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linking to lgomp when compiling with Intel compilers #14

Closed solomonik closed 8 years ago

solomonik commented 8 years ago

When configuring on Edison with an Intel environment, AQ includes the -lgomp link flag, yielding to both Intel and GNU OpenMP symbols being linked in, and causing errors when running with threads. We dealt with a similar problem before, I don't remember how/whether it was resolved.

devinamatthews commented 8 years ago

Try configuring with FC=ifort.

solomonik commented 8 years ago

I tried rebuilding with FC=ftn, but there is still -lgomp in FCLIBS in the resulting Makefile. It would be nice to ensure -lgomp does not get into FCLIBS when compiling with Intel CXX. It results in a runtime memory corruption when running with threads, which is a frustrating bug to encounter/debug since it looks like a logical error in some threaded code region in CTF or AQ. I've spent a bunch of time tracking it down twice now, did the commit that fixed it last time (if there was one, I am not 100% sure) get undone when you reverted recently?

devinamatthews commented 8 years ago

I'll check the commit logs, but could you also send the config.log file?

On 7/4/16 1:50 AM, Edgar Solomonik wrote:

I tried rebuilding with FC=ftn, but there is still -lgomp in FCLIBS in the resulting Makefile. It would be nice to ensure -lgomp does not get into FCLIBS when compiling with Intel CXX. It results in a runtime memory corruption when running with threads, which is a frustrating bug to encounter/debug since it looks like a logical error in some threaded code region in CTF or AQ. I've spent a bunch of time tracking it down twice now, did the commit that fixed it last time (if there was one, I am not 100% sure) get undone when you reverted recently?

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