| 11:44:20 AM PST - Wed, Feb 19th 2020 |
|
Dear All
I tried to compile NWCHem version 6.8 on Redhat Enterprise Linux 7.
I followed the compilation instructions at
https://github.com/nwchemgit/nwchem/wiki/Compiling-NWChem
my settings were
NWCHEM_TARGET=LINUX64
ARMCI_NETWORK=OPENIB
NWCHEM_MODULES=all
USE_INTERNALBLAS=y # ( I now this is slow, but I do not know where the fast Blas is!)
USE_MPI=y
The last 20 lines of the logfile are
================================
Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1)
make[2]: Entering directory `/home/braunm/nwchem-6.8/src/dimqm'
Got lock on /home/braunm/nwchem-6.8/lib/LINUX64/libdimqm.lock
ar rU /home/braunm/nwchem-6.8/lib/LINUX64/libdimqm.a dimqm_input.o dimpar_input.o dimqm_prep.o dimqm_mai
n.o dimqm_polarizability.o dimqm_f2d.o dimqm_iterative.o qmr_real.o qmr_complex.o matvecReal.o matvecCom
plex.o dimqm_EqmE.o t2.o pphilo.o dimqm_fldpot.o dimqm_EqmN.o dimqm_printAtomicDipoles.o dimqm_energy.o
dimqm_printDipole.o dimqm_Dens2Dipoles.o dimqm_indDipoles.o dimqm_printAtoms.o dimqm_addop.o dimqm_lclfl
d.o dim_elfcon.o dim_1eelec.o dim_elfder.o dim_dervxyz.o dim_sxyz.o dimqm_screening.o seeded_qmr_real.o
qmr_seed_real.o seeded_qmr_real_augment.o dimqm_tidy.o qmr_seed_complex.o seeded_qmr_complex.o dimqm_bro
adcast.o CubicSpline.o dim_fock_xc.o dim_getv.o dim_tabcd.o dim_eval_fnl.o dim_grid_quadv0.o dim_grid_qu
adv0a.o dim_grid_quadv0b.o dimqm_seeding.o dimqm_rohf.o dimqm_util.o
ar: creating /home/braunm/nwchem-6.8/lib/LINUX64/libdimqm.a
echo /home/braunm/nwchem-6.8/lib/LINUX64/libdimqm.a
/home/braunm/nwchem-6.8/lib/LINUX64/libdimqm.a
make[2]: Leaving directory `/home/braunm/nwchem-6.8/src/dimqm'
make[1]: Leaving directory `/home/braunm/nwchem-6.8/src/dimqm'
make nwchem.o stubs.o
make[1]: Entering directory `/home/braunm/nwchem-6.8/src'
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -finline-functions -O2 -g -fno-aggressive-
loop-optimizations -g -O -I. -I/home/braunm/nwchem-6.8/src/include -I/home/braunm/nwchem-6.8/src/tool
s/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCO
MPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/home/braunm/nwchem-6.8'" -DNWCHEM_B
RANCH="'6.8'" -c -o nwchem.o nwchem.F
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -finline-functions -O2 -g -fno-aggressive-
loop-optimizations -g -O -I. -I/home/braunm/nwchem-6.8/src/include -I/home/braunm/nwchem-6.8/src/tool
s/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCO
MPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/home/braunm/nwchem-6.8'" -DNWCHEM_B
RANCH="'6.8'" -c -o stubs.o stubs.F
make[1]: Leaving directory `/home/braunm/nwchem-6.8/src'
gfortran -L/home/braunm/nwchem-6.8/lib/LINUX64 -L/home/braunm/nwchem-6.8/src/tools/install/lib -o /h
ome/braunm/nwchem-6.8/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoint
s -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvi
b -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -l
nwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce
-lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwc
util -lnwclapack -lnwcblas -L/usr/mpi/gcc/openmpi-4.0.0rc5/lib64 -lmpi_usempi -lmpi_mpifh -lmpi
-libverbs -lrt -lpthread -lm -lpthread
/home/braunm/nwchem-6.8/src/tools/install/lib/libga.a(misc.o): In function `tcgi_alt_pbegin':
misc.c:(.text+0x1d7): undefined reference to `MPI_Errhandler_set'
collect2: error: ld returned 1 exit status
make: *** [all] Error 1
=================
Any help will be appreciated!
Regards
Moritz
|