At the moment the changes are roughly:
FC="/usr/pgi/linux86-64/5.2/bin/pgf90 -pc 64 -i8 -Mcache_align"
F90="/usr/pgi/linux86-64/5.2/bin/pgf90 -pc 64 -i8 -Mcache_align"
LINKFC="/usr/pgi/linux86-64/5.2/bin/pgf90 -pc 64 -i8 -Mcache_align -fastsse"
FOPT="-fastsse -Mnoflushz"
NO_OPT="util/iow.f "
F_OPT1="seward/qzit.f"
and it will prefer the ACML blas libraries which come with the portland compiler. I'm still testing this so can't guarantee that it will work properly. You will need to do a "make veryclean" if you wish to try these changes.
Best wishes, Nick Wilson
Wheeler, Dr M.D. wrote:
Dear All, Running the test jobs on a linux 64-bit version of molpro results in three errors:
Running test job so.test Received signal 11 Segmentation violation 0:0:termxy:: 0 Last System Error Message from Task 0:: No such file or directory 0: ARMCI aborting 0 (0). system error message: No such file or directory 1: interrupt(1) WaitAll: No children or error in wait? **** PROBLEMS WITH TEST JOB so.test so.test: ERRORS DETECTED: non-zero return code ... inspect output **** For further information, look in the output file testjobs/so.errout **** in the directory make[1]: [so.out] Error 1 (ignored)
Running test job tl_so_i.test Received signal 11 Segmentation violation 0:0:termxy:: 0 Last System Error Message from Task 0:: No such file or directory 0: ARMCI aborting 0 (0). system error message: No such file or directory 1: interrupt(1) WaitAll: No children or error in wait? **** PROBLEMS WITH TEST JOB tl_so_i.test tl_so_i.test: ERRORS DETECTED: non-zero return code ... inspect output **** For further information, look in the output file testjobs/tl_so_i.errout **** in the directory make[1]: [tl_so_i.out] Error 1 (ignored)
Running test job tlbr_mp2_dft_so.test **** PROBLEMS WITH TEST JOB tlbr_mp2_dft_so.test ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for mp2-energy=2.61695732D-09. ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for mp2-gradient=0.0. ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for ks-energy=1.90121341D-09. ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for ks-gradient=0.0. ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for hf-energy(spd)=1.96899919D-09. ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for gradsoala=2.37910262D-08. ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for gradsocad=2.41798961D-08. ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for hf-energy(spdfgh)=5.22788923D-10. ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for multi-energy(singlet)=7.72195108D-09. ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for multi-energy(triplet)=5.59737146D-10. ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for mrci-energy=1.19584342D-09. ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for ci-energy=1.66733116D-09. ERRORS DETECTED in tlbr_mp2_dft_so.test. Max error for esplit=0.31717278. **** For further information, look in the output file testjobs/tlbr_mp2_dft_so.errout **** in the directory make[1]: [tlbr_mp2_dft_so.out] Error 1 (ignored)
The common factor appears to be the so in the calculation.
Any ideas? My system details:
#uname -a Linux marvin.chem.le.ac.uk 2.4.21-20.EL #1 Sat Sep 18 18:37:36 PDT 2004 x86_64 x86_64 x86_64 GNU/Linux
#pgf90 -V test.F pgf90 5.2-4 Copyright 1989-2000, The Portland Group, Inc. All Rights Reserved. Copyright 2000-2004, STMicroelectronics, Inc. All Rights Reserved. PGF90/any Linux/x86-64 5.2-4 Copyright 1989-2000, The Portland Group, Inc. All Rights Reserved. Copyright 2000-2004, STMicroelectronics, Inc. All Rights Reserved. PGF90-F-0002-Unable to open source input file: test.F PGF90/any Linux/x86-64 5.2-4: compilation aborted
GA toolkit 3.3.1 compiled as per instructions on http://www.molpro.net/supported/opteron.php
BLAS is Linux_HAMMER64SSE2_2 with updated LAPACK compiled using g77
Martyn
