Dear VASP team,
We are trying to compile VASP 6.5.1 with the VTST code (NEB module), but we encountered a build error related to an undefined reference:
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mpiifort -free -names lowercase -assume byterecl -w -xHOST -O2 -I/gpfs/
apps/MN5/GPP/ONEAPI/2023.2.0/mkl/2023.2.0/include/fftw -c chain.f90
mpiifort -qmkl=sequential -o vasp c2f_interface.o simd.o base.o string.o
tutor.o version.o build_info.o command_line.o vhdf5_base.o incar_reader.o
reader_base.o openmp_struct.o openacc_struct.o offload_struct.o mpi.o
mpi_shmem.o main_mpi.o mathtools.o profiling.o bse_struct.o mgrid_struct.o
pot_struct.o hamil_struct.o radial_struct.o pseudo_struct.o wave_struct.o
nl_struct.o mkpoints_struct.o bandgap_struct.o poscar_struct.o
esf_struct.o afqmc_struct.o minimax_struct.o setex_struct.o
locproj_struct.o fock_glb.o chi_glb.o smart_allocate.o xml.o constant.o
plugins.o ml_ff_c2f_interface.o ml_ff_prec.o ml_ff_string.o ml_ff_tutor.o
ml_ff_constant.o ml_ff_mpi_help.o ml_ff_neighbor.o ml_ff_taglist.o
ml_ff_struct.o ml_ff_mpi_shmem.o vdwforcefield_glb.o jacobi.o
scala_struct.o ini.o scala.o nvcuda.o crayhip.o intelmkl.o openmp.o
openacc.o offload.o scalapack_wrappers.o blas_wrappers.o lapack_wrappers.o
asa.o lattice.o poscar.o fft_comm.o fftw.o fft_wrappers.o fft_base.o
mgrid.o libmbd.o ml_asa2.o ml_ff_mpi.o ml_ff_helper.o ml_ff_logfile.o
ml_ff_math.o ml_ff_iohandle.o ml_ff_memory.o ml_ff_abinitio.o ml_ff_ff2.o
ml_ff_ff3.o ml_ff_ff.o ml_ff_mlff.o vaspml.o ldalib.o wpbe.o ggalib.o
mbj.o mggalib.o vdw_nl.o xc_driver.o setex.o pseudo.o radial.o gridq.o
coulomb_cutoff.o ebs.o symlib.o gauss_quad.o m_unirnk.o mkpoints.o
random.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symmetry.o
lattlib.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o
constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o tau_mu.o fexcg.o
egrad.o pawsym.o pawfock.o pawlhf.o diis.o rhfatm.o hyperfine.o fock_ace.o
mkpoints_full.o charge.o us.o extpot.o paw.o Lebedev-Laikov.o
stockholder.o pot_electrostat.o dipol.o solvation.o scpc.o fermi_energy.o
tet.o dos.o elf.o hamil_rot.o bfgs.o dynmat.o instanton.o lbfgs.o sd.o
cg.o dimer.o bbm.o fire.o lanczos.o neb.o qm.o pyamff_fortran/*.o
ml_pyamff.o opt.o chain.o dyna.o fileio.o vhdf5.o bandgap_tools.o pot.o
sphpro.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o
reader.o writer.o xml_writer.o brent.o stufak.o opergrid.o stepver.o
fast_aug.o fock_multipole.o fock.o fock_dbl.o fock_frc.o supercell.o
mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o
subdftd3.o subdftd4.o internals.o dynconstr.o dimer_heyden.o
dvvtrajectory.o vdwforcefield.o nmr.o pead.o k-proj.o subrot.o
subrot_scf.o paircorrection.o rpa_force.o ml_reader.o
ml_interface_writer.o ml_interface.o coulomb_cutoff_gradients.o force.o
pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_full.o
david_inner.o root_find.o lcao_bare.o locproj.o electron_common.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 minimax_ini.o minimax_dependence.o minimax_functions1D.o
minimax_functions2D.o minimax_varpro.o minimax.o umco.o mlwf.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_lanczos.o
bse.o bse_driver.o time_propagation.o esf.o acfdt.o afqmc.o rpax.o chi.o
dmft.o GG_base.o acfdt_GG.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o
greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o
linear_response_NMR.o wannier_interpol.o wave_interpolate.o wave_rotator.o
wave_window.o wap.o elphon_potential_struct.o elphon_base.o
elphon_triplets.o elphon_potential.o elphon_accumulators.o elphon_kgrid.o
transport.o elphon_common.o elphon_mels.o elphon_selfen_ph.o
elphon_driver.o linear_response.o auger.o dmatrix.o phonon.o
elphon_derivative.o wannier_mats.o elphon.o core_con_mat.o embed.o
rpa_high.o main.o -Llib -ldmy -Lparser -lparser -lstdc++ -L/gpfs/apps/
MN5/GPP/ONEAPI/2023.2.0/mkl/2023.2.0/lib/intel64 -lmkl_scalapack_lp64
-lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential
ld: main.o: in function MAIN_′:ma∈.f90:(.0x36c8c):undef∈edreference→chain_stress_'
make[2]: *** [makefile:153: vasp] Error 1
make[2]: Leaving directory '/gpfs/apps/MN5/GPP/VASP/SRC/vasp.6.5.1_vtst/
build/std'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:150: all] Error 1
make[1]: Leaving directory '/gpfs/apps/MN5/GPP/VASP/SRC/vasp.6.5.1_vtst/
build/std'
make: *** [makefile:17: std] Error 2
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We followed the same steps we've used successfully for earlier versions (6.3, 6.4), using the VTST patch version from 6.4. Unfortunately, the Henkelman group’s download page for the patch is currently down:
http://theory.cm.utexas.edu/code/vtstcode.tgz
Have there been any changes in VASP 6.5.1 that would prevent compatibility with the VTST patch? If so, could you let us know what has changed, or what might be causing the chain_stress_ symbol to be undefined?
Any guidance or suggestions would be greatly appreciated.
Best regards,
Pablo
