Hi,
i have a minor problem with vasp.5.2.12/gfortran 4.1.2:
./preprocess <bse.F | /usr/bin/cpp -P -C -traditional >bse.f90 -DHOST=\"Linuxgfortran\" -Dkind8 -DCACHE_SIZE=12000 -Dgfortran -Davoidalloc -DNGXhalf
gfortran -ffree-form -ffree-line-length-none -I/opt/fftw3/3.2.1/include -O3 -funroll-all-loops -c bse.f90
In file bse.f90:153
INTEGER, ALLOCATABLE :: N1(:) ! valence band index
1
Error: Attribute at (1) is not allowed in a TYPE definition
Similar for:
INTEGER, ALLOCATABLE :: N3(:) ! conduction band index
INTEGER, ALLOCATABLE :: NK(:) ! k-point index
INTEGER, ALLOCATABLE :: ISP(:) ! spin index
INTEGER, ALLOCATABLE :: INDEX(:,:,:,:) ! yield index into Hamilton matrix
It seems that gfortran 4.1.2 is old, but this can be fixed by using pointer instead of allocatable,
see http://www.groupsrv.com/computers/about548043.html and http://code.google.com/p/fds-smv/issues/detail?id=1001.
Fix would be valuable as gfortran 4.1.2 is still the main compiler on RedHat 5, which is probably the most common system on custom beowulf clusters.
vasp.5.2.12/gfortran 4.1.2 problem
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jber
vasp.5.2.12/gfortran 4.1.2 problem
Last edited by jber on Thu Oct 06, 2011 1:17 am, edited 1 time in total.
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Dr_Nick
vasp.5.2.12/gfortran 4.1.2 problem
I am experiencing exactly the same problem with VASP 5.2.12 on a CentOS 5 cluster. GCC 4.6.1 yields a faulty executable (BRMIX: very serious problems...) and lowering the optimization for broyden.F, even to -O0 did not help. GCC 4.4.4 fails to compile at some point.
For me, only GCC 4.3.3 produces a working (OpenMPI) executable (with gotoblas 1.06, fftw3.3). Although it's an Opteron machine, ACML is significantly slower. Atlas was not tested.
I compared my results to those obtained with Intel 11.1.069/mkl/fftwfurth (makefile.linux_ifc_P4). I obtain the exact same forces and energy, which is good, and the gcc executable is ca. 20 % faster. An optimized (-O3 -msse3) intel12.0.3/mkl/fftw3.3 executable yields again the same results, but gcc is 7 % faster. I am a little surprised by the poor performance of the intel compiler.
By the way, I was able to compile 4.6.38 with gcc 4.1.2/gotoblas2 1.06/fftw3.3. The resulting executable produces again identical results to intel 11.1 and is significantly faster.
<span class='smallblacktext'>[ Edited Sun Oct 09 2011, 03:54AM ]</span>
For me, only GCC 4.3.3 produces a working (OpenMPI) executable (with gotoblas 1.06, fftw3.3). Although it's an Opteron machine, ACML is significantly slower. Atlas was not tested.
I compared my results to those obtained with Intel 11.1.069/mkl/fftwfurth (makefile.linux_ifc_P4). I obtain the exact same forces and energy, which is good, and the gcc executable is ca. 20 % faster. An optimized (-O3 -msse3) intel12.0.3/mkl/fftw3.3 executable yields again the same results, but gcc is 7 % faster. I am a little surprised by the poor performance of the intel compiler.
By the way, I was able to compile 4.6.38 with gcc 4.1.2/gotoblas2 1.06/fftw3.3. The resulting executable produces again identical results to intel 11.1 and is significantly faster.
<span class='smallblacktext'>[ Edited Sun Oct 09 2011, 03:54AM ]</span>
Last edited by Dr_Nick on Sun Oct 09, 2011 3:49 am, edited 1 time in total.
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jber
vasp.5.2.12/gfortran 4.1.2 problem
Could the difference come mostly from fftwfurth vs fftw3?
Make also sure that intel mkl and goto do not use threads (ps -fL).
Have you tried running benchmarks?
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?2.9576
I imagine this is a set of regressions tests, but don't have access to it yet.
I'm surprised vasp tarball does not contain regression tests.
Make also sure that intel mkl and goto do not use threads (ps -fL).
Have you tried running benchmarks?
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?2.9576
I imagine this is a set of regressions tests, but don't have access to it yet.
I'm surprised vasp tarball does not contain regression tests.
Last edited by jber on Sun Oct 09, 2011 12:57 pm, edited 1 time in total.