error compiling vasp.5.4.4

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error compiling vasp.5.4.4

Postby liney » Tue May 09, 2017 7:42 pm

I'm compiling vasp.5.4.4 using mpif90 and I'm using the standard makefile.include.linux_intel file and have only made minor changes replacing the mpiifort compiler (see below) but I get the following error.


#FC = mpiifort
#FCL = mpiifort -mkl=sequential -lstdc++

FC = mpif90
FCL = mpif90 -mkl=sequential -lstdc++


mkdir build/std ; \
cp src/makefile src/.objects makefile.include build/std ; \
make -C build/std VERSION=std all
mkdir: cannot create directory `build/std': File exists
make[1]: Entering directory `/nfs/stak/faculty/a/arnadotl/vasp.5.4.4/build/std'
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib -j1
make[2]: Entering directory `/nfs/stak/faculty/a/arnadotl/vasp.5.4.4/build/std/lib'
make libdmy.a
make[3]: Entering directory `/nfs/stak/faculty/a/arnadotl/vasp.5.4.4/build/std/lib'
make[3]: `libdmy.a' is up to date.
make[3]: Leaving directory `/nfs/stak/faculty/a/arnadotl/vasp.5.4.4/build/std/lib'
make[2]: Leaving directory `/nfs/stak/faculty/a/arnadotl/vasp.5.4.4/build/std/lib'
rsync -ru ../../src/parser .
cp makefile.include parser
make -C parser -j1
make[2]: Entering directory `/nfs/stak/faculty/a/arnadotl/vasp.5.4.4/build/std/parser'
make libparser.a
make[3]: Entering directory `/nfs/stak/faculty/a/arnadotl/vasp.5.4.4/build/std/parser'
make[3]: `libparser.a' is up to date.
make[3]: Leaving directory `/nfs/stak/faculty/a/arnadotl/vasp.5.4.4/build/std/parser'
make[2]: Leaving directory `/nfs/stak/faculty/a/arnadotl/vasp.5.4.4/build/std/parser'
rsync -u ../../src/*.F ../../src/*.inc .
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_std
make[2]: Entering directory `/nfs/stak/faculty/a/arnadotl/vasp.5.4.4/build/std'
mpif90 -mkl=sequential -lstdc++ -o vasp c2f_interface.o base.o profiling.o openmp.o mpi.o mpi_shmem.o smart_allocate.o xml.o constant.o jacobi.o main_mpi.o scala.o asa.o lattice.o poscar.o ini.o mgrid.o xclib.o vdw_nl.o xclib_grad.o radial.o pseudo.o gridq.o ebs.o mkpoints.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symlib.o symmetry.o lattlib.o random.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o hyperfine.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o pot.o dos.o elf.o tet.o tetweight.o hamil_rot.o chain.o dyna.o k-proj.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o reader.o writer.o tutor.o xml_writer.o brent.o stufak.o fileio.o opergrid.o stepver.o chgloc.o fast_aug.o fock_multipole.o fock.o fock_dbl.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o hamil_high.o nmr.o pead.o subrot.o subrot_scf.o paircorrection.o rpa_force.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_inner.o lcao_bare.o locproj.o electron.o rot.o electron_all.o shm.o pardens.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o hamil_lr.o rmm-diis_lr.o subrot_lr.o lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o linear_optics.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o gauss_quad.o m_unirnk.o varpro.o minimax.o mlwf.o wnpr.o ratpol.o pade_fit.o screened_2e.o wave_cacher.o crpa.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o acfdt.o chi.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o linear_response.o dmft.o auger.o dmatrix.o elphon.o fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o main.o -Llib -ldmy /nfs/guille/a2/rh80apps/intel/studio.2013-sp1/composer_xe_2015.0.090/mkl/lib/intel64/libmkl_scalapack_lp64.a -lmkl_blacs_intelmpi_lp64 -Lparser -lparser -lstdc++
mpi.o: In function `m_ibcast_z_from_':
mpi.f90:(.text+0x2e1a): undefined reference to `mpi_ibcast_'
mpi.o: In function `m_ibcast_d_from_':
mpi.f90:(.text+0x2efa): undefined reference to `mpi_ibcast_'
mpi.o: In function `m_ireduce_z_to_':
mpi.f90:(.text+0x769c): undefined reference to `mpi_ireduce_'
mpi.o: In function `m_ireduce_d_to_':
mpi.f90:(.text+0x779c): undefined reference to `mpi_ireduce_'
make[2]: *** [vasp] Error 1
make[2]: Leaving directory `/nfs/stak/faculty/a/arnadotl/vasp.5.4.4/build/std'
cp: cannot stat `vasp': No such file or directory
make[1]: *** [all] Error 1
make[1]: Leaving directory `/nfs/stak/faculty/a/arnadotl/vasp.5.4.4/build/std'
make: *** [std] Error 2
liney
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Re: error compiling vasp.5.4.4

Postby mwistey » Tue Aug 22, 2017 5:36 am

For what it's worth, I got the same missing functions (undefined reference) errors using the Intel 2013/2014 compiler, but not the 2016 version. As far as I can tell, impi/4.1.3.048 does not include MPI_ibcast or several other MPI 3 commands.
mwistey
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