VTST tools (vtst-code180) with VASP 6.2.1

Vasp transition state theory tools

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uthpalah
Posts: 2
Joined: Wed May 19, 2021 2:52 am

VTST tools (vtst-code180) with VASP 6.2.1

Post by uthpalah »

Dear VTST community,

I have been using VTST tools vtst-code180 with VASP 5.4.4 up to now fine without any issue. Our group recently acquired VASP 6.2.1 and I was trying to recompile it with VTST sources and I encounter the following error:

[code]
mpiifort -qopenmp -free -names lowercase -assume byterecl -w -xHOST -O0 -I/opt/intel/oneapi/mkl/latest/include/fftw -c main.f90
mpiifort -mkl -o vasp c2f_interface.o nccl2for.o simd.o base.o profiling.o string.o tutor.o version.o vhdf5_base.o incar_reader.o reader_base.o openmp.o openacc_struct.o mpi.o mpi_shmem.o mathtools.o hamil_struct.o radial_struct.o pseudo_struct.o mgrid_struct.o wave_struct.o nl_struct.o mkpoints_struct.o poscar_struct.o afqmc_struct.o phonon_struct.o fock_glb.o chi_glb.o smart_allocate.o xml.o extpot_glb.o constant.o vdwforcefield_glb.o jacobi.o main_mpi.o openacc.o scala.o asa.o lattice.o poscar.o ini.o mgrid.o setex_struct.o xclib.o vdw_nl.o xclib_grad.o setex.o radial.o pseudo.o gridq.o ebs.o symlib.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 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 diis.o rhfatm.o hyperfine.o fock_ace.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o scpc.o pot.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 opt.o chain.o dyna.o fileio.o vhdf5.o sphpro.o us.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 chgloc.o fast_aug.o fock_multipole.o fock.o fock_dbl.o fock_frc.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_interface.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.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 gauss_quad.o m_unirnk.o minimax_ini.o minimax_dependence.o minimax_functions1D.o minimax_functions2D.o minimax_struct.o minimax_varpro.o minimax.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.o time_propagation.o acfdt.o afqmc.o rpax.o chi.o acfdt_GG.o dmft.o GG_base.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 linear_response.o auger.o dmatrix.o phonon.o wannier_mats.o elphon.o core_con_mat.o embed.o extpot.o fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o main.o -Llib -ldmy -Lparser -lparser /opt/intel/oneapi/mkl/latest/lib/intel64/libmkl_scalapack_lp64.a -lmkl_blacs_intelmpi_lp64 -lstdc++ ~/wannier90/wannier90-1.2/libwannier.a
instanton.o: In function `instanton_mp_instanton_init_':
instanton.f90:(.text+0x1eadb): undefined reference to `rane_'
dimer.o: In function `dimer_mp_initmode_':
dimer.f90:(.text+0xaa7f): undefined reference to `rang_'
dimer.o: In function `dimer_mp_dimer_init_':
dimer.f90:(.text+0xc5a4): undefined reference to `rmarin_'
lanczos.o: In function `lanczos_mp_lanczos_step_':
lanczos.f90:(.text+0x40b9): undefined reference to `rang_'
lanczos.f90:(.text+0x40fa): undefined reference to `rang_'
lanczos.f90:(.text+0x4142): undefined reference to `rang_'
lanczos.o: In function `lanczos_mp_eigenvector_':
lanczos.f90:(.text+0x5d00): undefined reference to `rang_'
makefile:149: recipe for target 'vasp' failed
make[2]: *** [vasp] Error 1
make[2]: Leaving directory '/home/uthpala/VASP/vasp.6.2.1/build/std'
cp: cannot stat 'vasp': No such file or directory
makefile:146: recipe for target 'all' failed
make[1]: *** [all] Error 1
make[1]: Leaving directory '/home/uthpala/VASP/vasp.6.2.1/build/std'
makefile:13: recipe for target 'std' failed
make: *** [std] Error 2
[/code]


I followed the installation instructions given in http://theory.cm.utexas.edu/vtsttools/installation.html. I am using Intel OneAPI's Fortran compiler v. 2021.1.1.

Please let me know if I am missing something.

Thank you,

Best,
Uthpala
graeme
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Posts: 1999
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Re: VTST tools (vtst-code180) with VASP 6.2.1

Post by graeme »

Hi Uthpala,
Thanks for the note; I will look into this right away and get back to you. In the mean time, if you do a quick check and run 'make veryclean' before the build and see if the error remains, that would be helpful.
Graeme

Note added: no need to do any other tests. I can reproduce the problem and will be able to fix this asap.
graeme
Site Admin
Posts: 1999
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: VTST tools (vtst-code180) with VASP 6.2.1

Post by graeme »

Ok, if you are willing to try a updated version of the VTST code (v182), I would appreciate hearing if it works for you.
The new version should be available here: http://theory.cm.utexas.edu/vtsttools/download.html

Again, thanks for the note - it is great to hear about problems as soon as they arise.
uthpalah
Posts: 2
Joined: Wed May 19, 2021 2:52 am

Re: VTST tools (vtst-code180) with VASP 6.2.1

Post by uthpalah »

Dear @graeme,

Thank you very much for your prompt response.

I compiled with vtst-code182 and it worked perfectly!

Thanks again,

Best,
Uthpala
graeme
Site Admin
Posts: 1999
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: VTST tools (vtst-code180) with VASP 6.2.1

Post by graeme »

Great to hear!
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