[Q-e-developers] Compilation of QE with PGI 15

Mon May 16 19:56:08 CEST 2016

Hello Samuel,

which PGI 15 exactly? I have 7 minor versions of PGI 15 installed in the HPC cluster here in Cambridge. I've just run latest SVN (12411) using PGI 16.4 and it works without any change in the make.sys. Let me know the exact PGI version, I want to try replicate the issue.

$ pgfortran --version

$ ldd bin/pw.x
        linux-vdso.so.1 =>  (0x00007fff5e4c5000)
        libmkl_intel_lp64.so => /usr/local/Cluster-Apps/intel/mkl/11.3.3.210/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_intel_lp64.so (0x00007f0be29df000)
        libmkl_core.so => /usr/local/Cluster-Apps/intel/mkl/11.3.3.210/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_core.so (0x00007f0be0fce000)
        libmkl_pgi_thread.so => /usr/local/Cluster-Apps/intel/mkl/11.3.3.210/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_pgi_thread.so (0x00007f0bdfc10000)
        libmpi_usempif08.so.0 => /usr/local/Cluster-Apps/openmpi/pgi/1.8.8/lib/libmpi_usempif08.so.0 (0x00007f0bdf9b1000)
        libmpi_usempi_ignore_tkr.so.0 => /usr/local/Cluster-Apps/openmpi/pgi/1.8.8/lib/libmpi_usempi_ignore_tkr.so.0 (0x00007f0bdf7aa000)
        libmpi_mpifh.so.2 => /usr/local/Cluster-Apps/openmpi/pgi/1.8.8/lib/libmpi_mpifh.so.2 (0x00007f0bdf549000)
        libmpi.so.1 => /usr/local/Cluster-Apps/openmpi/pgi/1.8.8/lib/libmpi.so.1 (0x00007f0bdf212000)
        libpgf90rtl.so => /usr/local/Cluster-Apps/pgi/linux86-64/16.4/lib/libpgf90rtl.so (0x00007f0bdefec000)
        libpgf90.so => /usr/local/Cluster-Apps/pgi/linux86-64/16.4/lib/libpgf90.so (0x00007f0bdea3d000)
        libpgf90_rpm1.so => /usr/local/Cluster-Apps/pgi/linux86-64/16.4/lib/libpgf90_rpm1.so (0x00007f0bde83a000)
        libpgf902.so => /usr/local/Cluster-Apps/pgi/linux86-64/16.4/lib/libpgf902.so (0x00007f0bde627000)
        libpgftnrtl.so => /usr/local/Cluster-Apps/pgi/linux86-64/16.4/lib/libpgftnrtl.so (0x00007f0bde3f2000)
        libpgmp.so => /usr/local/Cluster-Apps/pgi/linux86-64/16.4/lib/libpgmp.so (0x00007f0bde171000)
        libnuma.so.1 => /usr/lib64/libnuma.so.1 (0x00007f0bddf36000)
        libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f0bddd19000)
        libpgc.so => /usr/local/Cluster-Apps/pgi/linux86-64/16.4/lib/libpgc.so (0x00007f0bdda90000)
        librt.so.1 => /lib64/librt.so.1 (0x00007f0bdd888000)
        libm.so.6 => /lib64/libm.so.6 (0x00007f0bdd604000)
        libc.so.6 => /lib64/libc.so.6 (0x00007f0bdd26f000)
        libdl.so.2 => /lib64/libdl.so.2 (0x00007f0bdd06b000)
        libopen-rte.so.7 => /usr/local/Cluster-Apps/openmpi/pgi/1.8.8/lib/libopen-rte.so.7 (0x00007f0bdcddb000)
        libopen-pal.so.6 => /usr/local/Cluster-Apps/openmpi/pgi/1.8.8/lib/libopen-pal.so.6 (0x00007f0bdcaeb000)
        libpciaccess.so.0 => /usr/lib64/libpciaccess.so.0 (0x00007f0bdc8e2000)
        libutil.so.1 => /lib64/libutil.so.1 (0x00007f0bdc6de000)
        /lib64/ld-linux-x86-64.so.2 (0x00007f0be34f1000)

$ mpif90 -show
pgfortran -I/usr/local/Cluster-Apps/openmpi/pgi/1.8.8/include -I/usr/local/Cluster-Apps/openmpi/pgi/1.8.8/lib -Wl,-rpath -Wl,/usr/local/Cluster-Apps/openmpi/pgi/1.8.8/lib -Wl,--enable-new-dtags -L/usr/local/Cluster-Apps/openmpi/pgi/1.8.8/lib -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi

$ cat make.sys | grep "CPPFLAGS       ="
CPPFLAGS       = -P -C -traditional $(DFLAGS) $(IFLAGS)

On May 17, 2016, at 1:40 AM, Samuel Poncé <samuel.pon at gmail.com> wrote:
> Dear QE-developers, 
> 
> The current trunk of QE does not compile with PGI 15:
> cpp -P -C -traditional -D__PGI -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK -I../include fft_types.f90 -o fft_types_tmp.f90 ; \
>         mpif90 -fast -r8 -Mcache_align -D__PGI -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK -I/home/farm2/local/fftw3_pgi1507/include/ -I../include  -c fft_types_tmp.f90 -o fft_types.o
> 
> PGF90-S-0034-Syntax error at or near / (fft_types_tmp.f90: 1)
> PGF90-S-0034-Syntax error at or near identifier file (fft_types_tmp.f90: 2)
> PGF90-S-0034-Syntax error at or near identifier gnu (fft_types_tmp.f90: 4)
> PGF90-S-0034-Syntax error at or near identifier it (fft_types_tmp.f90: 5)
> 
> To make it compile, the following line should be changed in the make.sys (therefore in the Makefile):
> 
> The line 
> CPPFLAGS       = -P -C -traditional $(DFLAGS) $(IFLAGS)
> 
> should be replace by
> CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS) $(MANUAL_DFLAGS)
> 
> The reason is because the -C option place C comments at the beginning of the pre-processed file and pgi cannot interpret it correctly.
> The manual_dflag is important in my case because the fftw lib is not correctly recognize and I have to add the fftw3 /include file. 
> 
> With the modification, QE compiles perfectly with pgi 15. 
> 
> Best, 
> 
> Samuel & Martin

--
Mr. Filippo SPIGA, M.Sc.
Quantum ESPRESSO Foundation
http://www.quantum-espresso.org ~ skype: filippo.spiga

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