NWChem 6.6/CentOS 7 compile fails

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Gets Around
Threads 17
Posts 54
I am trying to compile NWChem 6.6 revision 27746-src-2015-10-20 on an updated CentOS 7 system following the "CentOS 7.1" How-To on the Documentation website. This system has an Intel Core i7-930 cpu with 24 GB memory.

The following software is installed:
OS:CentOS 7.x86_64 3.10.0-229.20.1.el7
python.x86_64 2.7.5-18.el7_1.1
python-devel.x86_64 2.7.5-18.el7_1.1
scalapack-openmpi.x86_64 2.0.2-5.el7
scalapack-openmpi-devel.x86_64 2.0.2-5.el7
tcsh.x86_64 6.18.01-7.el7
openblas.x86_64 0.2.14-1.el7
openblas-devel.x86_64 0.2.14-1.el7
openblas-openmp.x86_64 0.2.14-1.el7
openblas-openmp64.x86_64 0.2.14-1.el7
openblas-serial64.x86_64 0.2.14-1.el7
openblas-threads.x86_64 0.2.14-1.el7
openblas-threads64.x86_64 0.2.14-1.el7
gcc-gfortran.x86_64 4.8.3-9.el7
gcc.x86_64 4.8.3-9.el7
elpa-devel.noarch 2015.02.002-4.el7
elpa-openmpi.x86_64 2015.02.002-4.el7
elpa-openmpi-devel.x86_64 2015.02.002-4.el7
openmpi.x86_64 1.6.4-5.el7
openmpi-devel.x86_64 1.6.4-5.el7
make.x86_64 1:3.82-21.el7
perl.x86_64 4:5.16.3-285.el7

The environment variables were set as recommended:
export USE_MPI=y
export NWCHEM_TARGET=LINUX64
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export USE_64TO32=y
export BLAS_SIZE=4
export BLASOPT="-lopenblas -lpthread -lrt"
export SCALAPACK_SIZE=4
export SCALAPACK="-L/usr/lib64/openmpi/lib -lscalapack -lmpiblacs"
export ELPA="-I/usr/lib64/gfortran/modules/openmpi -L/usr/lib64/openmpi/lib -lelpa"
export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib/:$LD_LIBRARY_PATH
export PATH=/usr/lib64/openmpi/bin/:$PATH
export NWCHEM_TOP=/usr/local/nwchem-6.6
export NWCHEM_MODULES="all python"


I ran make nwchem_config, make 64_to_32, then make (the latter went for over 1 h, then failed). The last 31 lines of the make output were:

/usr/local/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `ga_evp_real_':
scalapack.F:(.text+0x9bc0): undefined reference to `numroc_'
scalapack.F:(.text+0x9bf1): undefined reference to `numroc_'
scalapack.F:(.text+0x9c22): undefined reference to `numroc_'
scalapack.F:(.text+0x9c53): undefined reference to `numroc_'
scalapack.F:(.text+0x9e70): undefined reference to `descinit_'
scalapack.F:(.text+0x9f11): undefined reference to `descinit_'
scalapack.F:(.text+0x9f80): undefined reference to `__elpa1_MOD_get_elpa_row_col_comms'
scalapack.F:(.text+0xa02d): undefined reference to `__elpa1_MOD_solve_evp_real'
/usr/local/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `ga_pzheevd_':
scalapack.F:(.text+0xa4e2): undefined reference to `numroc_'
scalapack.F:(.text+0xa513): undefined reference to `numroc_'
scalapack.F:(.text+0xa544): undefined reference to `numroc_'
scalapack.F:(.text+0xa575): undefined reference to `numroc_'
scalapack.F:(.text+0xa813): undefined reference to `descinit_'
scalapack.F:(.text+0xa8b4): undefined reference to `descinit_'
scalapack.F:(.text+0xaa17): undefined reference to `pzheevd_'
scalapack.F:(.text+0xaccf): undefined reference to `pzheevd_'
/usr/local/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `ga_pzheevr_':
scalapack.F:(.text+0xb151): undefined reference to `numroc_'
scalapack.F:(.text+0xb182): undefined reference to `numroc_'
scalapack.F:(.text+0xb1b3): undefined reference to `numroc_'
scalapack.F:(.text+0xb1e4): undefined reference to `numroc_'
scalapack.F:(.text+0xb482): undefined reference to `descinit_'
scalapack.F:(.text+0xb523): undefined reference to `descinit_'
scalapack.F:(.text+0xb72e): undefined reference to `pzheevr_'
scalapack.F:(.text+0xba55): undefined reference to `pzheevr_'
/usr/local/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `pxerbla_':
scalapack.F:(.text+0xbdd0): undefined reference to `blacs_gridinfo_'
collect2: error: ld returned 1 exit status
make: *** [all] Error 1

Any suggestions on where to go now?


Who's here now Members 0 Guests 0 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC