VASP 6.4.2 installation with VTST code

Message

subrata_kundu1 · #1 Post by **subrata_kundu1** » Wed Apr 03, 2024 3:30 pm

Hi - I am facing issues for vasp 6.4.2 installation with vtst code. Following are the steps I am following -

1. tar –xvf vtstcode.tgz

2. Go to VASP src directory
Move (and replace if asked) all files in vtstcode to the src directory

3. Open the main.F file and replace the former text with the latter text

Former
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
LATT_CUR%A,LATT_CUR%B,IO%IU6)

IF (LCHAIN) CALL chain_init( T_INFO, IO)

Latter
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)

CALL chain_init( T_INFO, IO)

4. Find the file .objects in the src directory

Find the line chain.o in .objects and insert the following text before chain.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 \

Make sure the updated .objects file FOLLOWS the formatting of the rest of the file!

5. find the makefile in src directory and find the variable lib, and add the following text after the last element of the list of library

LIB= lib parser pyamff_fortran

6. Find the variable dependencies and change the text to the following:

dependencies: sources libs

Change to makefile.include

Former
OBJECTS_LIB = linpack_double.o

Later
OBJECTS_LIB = linpack_double.o getshmem.o

7.
make all
make std

Check bin folder to make sure vasp_std executable has created

This above procedure worked fine for VASP.6.3.2 installation but not for vasp 6.4.2 with vtstcode. Please help on that

subrata_kundu1 · #2 Post by **subrata_kundu1** » Wed Apr 03, 2024 4:26 pm

I am also finding problem to compile vasp.6.4.2 with vtstcode6.3
I modified the .objects file, main.F file and makefile, makefile.include. following are my error :

dynmat.F(258): error #6633: The type of the actual argument differs from the type of the dummy argument. [NIOND]
NIOND,NIONPD, NTYPD,NTYPPD,IO%IU0, IO%iu6)
-----------^
dynmat.F(257): error #6631: A non-optional actual argument must be present when invoking a procedure with an explicit interface. [IU6]
CALL RD_POSCAR(LATT_CUR, T_I, DYN, &
-----------^
compilation aborted for dynmat.f90 (code 1)
make[2]: *** [dynmat.o] Error 1
make[2]: Leaving directory

$/xxx/researchers/x/xxxxx/codes/VASP.6.4.2/vasp.6.4.2/build/std' cp: cannot stat ‘vasp’: No such file or directory make[1]: *** [all] Error 1 make[1]: Leaving directory$ /xxx/researchers/x/xxxxx/codes/VASP.6.4.2/vasp.6.4.2/build/std'
make: *** [std] Error 2

HOW TO RESOLVE THIS ONE? Any idea?

#3 Post by **martin.schlipf** » Thu Apr 04, 2024 7:09 am

You did not mention what part of that procedure actually fails and what the error message is. Please be aware that VTST is not a tool developed by us, so if the required fixes are nontrivial, it is better to contact the authors of that package. If you submit the error message I can have a quick look to see if there is an easy way to fix this otherwise I recommend talking directly to the developers.

#4 Post by **martin.schlipf** » Thu Apr 04, 2024 7:23 am

PS: I noticed that you had already provided some more details in another thread, so I moved the content here.

It seems that this issue is caused by a new argument introduced in VASP 6.4 to the RD_POSCAR subroutine. Between DYN and NIOND it expects to receive NHC which is of type NH_CHAINS. Since the file causing the issue comes from the VTST package you need to modify the code in line 257f of dynmat.F to add this argument.

subrata_kundu1 · #5 Post by **subrata_kundu1** » Thu Apr 04, 2024 2:32 pm

Thanks for your reply. Could you please suggest me the argument that I need to add in line 257f in dynmat.F code?
Best
Subrata

#6 Post by **martin.schlipf** » Thu Apr 04, 2024 2:38 pm

You need to add a type(nh_chains) nhc and pass nhc to rd_poscar.

subrata_kundu1 · #7 Post by **subrata_kundu1** » Thu Apr 04, 2024 4:09 pm

I modified the dynamt.F, chain.F and neb.F with NHC. Almost closure to compiling VASP.6.4.2 with vtstcode6.3

At the last end it is showing some unwanted error - any suggestions?

mpiifort -free -names lowercase -assume byterecl -w -xHOST -O0 -I/usr/local/apps/intel/compilers_and_libraries_2019.4.243/linux/mkl/include/fftw -c main.f90
mpiifort -qmkl=sequential -o vasp c2f_interface.o nccl2for.o simd.o base.o profiling.o string.o tutor.o version.o build_info.o command_line.o vhdf5_base.o incar_reader.o reader_base.o openmp.o openacc_struct.o mpi.o mpi_shmem.o mathtools.o bse_struct.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 fock_glb.o chi_glb.o smart_allocate.o xml.o constant.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 main_mpi.o openacc.o scala.o asa.o lattice.o poscar.o ini.o mgrid.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_ff.o ml_ff_mlff.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 mkpoints_full.o charge.o us.o extpot.o paw.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o scpc.o pot.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 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 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.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 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.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 rpa_high.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o main.o -Llib -ldmy -Lparser -lparser -lstdc++ -L/usr/local/apps/intel/compilers_and_libraries_2019.4.243/linux/mkl/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64

profiling.o: In function

$profiling_mp_print_full_profile_': profiling.f90:(.text+0x1570): undefined reference to$ __intel_avx_memmove'
profiling.f90:(.text+0x1c4b): undefined reference to

$__intel_avx_memmove' profiling.o: In function$ profiling_mp_print_routine_profile_':
profiling.f90:(.text+0x3d22): undefined reference to

$__intel_avx_memmove' profiling.o: In function$ profiling_mp_print_level_profile_':
profiling.f90:(.text+0x5851): undefined reference to

$__intel_avx_memmove' profiling.o: In function$ start_profiling_':
profiling.f90:(.text+0x6278): undefined reference to

$__intel_avx_memmove' string.o:string.f90:(.text+0x363d): more undefined references to$ __intel_avx_memmove' follow
tutor.o: In function

$tutor_mp_stopcode_': tutor.f90:(.text+0x1deb3): undefined reference to$ for_stop_core_quiet'
tutor.f90:(.text+0x1dee2): undefined reference to

$for_stop_core_quiet' tutor.o: In function$ tutor_mp_logwarning_':
tutor.f90:(.text+0x1e2fe): undefined reference to

$__intel_avx_memmove' tutor.f90:(.text+0x1e3e8): undefined reference to$ __intel_avx_memmove'
tutor.f90:(.text+0x1e466): undefined reference to

$__intel_avx_memmove' tutor.o: In function$ tutor_mp_logerror_':
tutor.f90:(.text+0x1f201): undefined reference to

$__intel_avx_memmove' tutor.f90:(.text+0x1f2ea): undefined reference to$ __intel_avx_memmove'
tutor.o:tutor.f90:(.text+0x1f368): more undefined references to

$__intel_avx_memmove' follow command_line.o: In function$ command_line_mp_parse_command_line_':
command_line.f90:(.text+0x1b6): undefined reference to

$for_getcmd_arg_err' incar_reader.o: In function$ incar_reader_mp_parse_open_group_if_present_':
incar_reader.f90:(.text+0x637d): undefined reference to

$__intel_avx_memmove' incar_reader.o: In function$ incar_reader_mp_parse_tag_if_present_':
incar_reader.f90:(.text+0x6e74): undefined reference to

$__intel_avx_memmove' incar_reader.f90:(.text+0x6f24): undefined reference to$ __intel_avx_memmove'
incar_reader.o: In function

$incar_reader_mp_format_val_': incar_reader.f90:(.text+0x82d4): undefined reference to$ __intel_avx_memmove'
incar_reader.f90:(.text+0x83c4): undefined reference to

$__intel_avx_memmove' incar_reader.o:incar_reader.f90:(.text+0x88b9): more undefined references to$ __intel_avx_memmove' follow
mpi.o: In function

$m_stop_': mpi.f90:(.text+0x176c5): undefined reference to$ for_stop_core_quiet'
mpi.f90:(.text+0x17732): undefined reference to

$for_stop_core_quiet' mpi.f90:(.text+0x177ca): undefined reference to$ for_stop_core_quiet'
mpi.f90:(.text+0x17869): undefined reference to

$for_stop_core_quiet' mpi.o: In function$ m_stop_ierr_':
mpi.f90:(.text+0x17906): undefined reference to

$for_stop_core_quiet' mpi.o:mpi.f90:(.text+0x17986): more undefined references to$ for_stop_core_quiet' follow
chi_glb.o: In function

$response_reader_': chi_glb.f90:(.text+0x1e56): undefined reference to$ __intel_avx_memmove'
xml.o: In function

$vaspxml_mp_xml_close_tag_': xml.f90:(.text+0x6d43): undefined reference to$ __intel_avx_memmove'
ml_ff_string.o: In function

$ml_ff_string_mp_integerarray_': ml_ff_string.f90:(.text+0x34cc): undefined reference to$ __intel_avx_memmove'
ml_ff_string.f90:(.text+0x357f): undefined reference to

$__intel_avx_memmove' ml_ff_string.o: In function$ ml_ff_string_mp_realarray_':
ml_ff_string.f90:(.text+0x532a): undefined reference to

$__intel_avx_memmove' ml_ff_string.o:ml_ff_string.f90:(.text+0x53ea): more undefined references to$ __intel_avx_memmove' follow
ml_ff_tutor.o: In function

$ml_ff_tutor_mp_stopcode_': ml_ff_tutor.f90:(.text+0x7063): undefined reference to$ for_stop_core_quiet'
ml_ff_tutor.f90:(.text+0x7092): undefined reference to

$for_stop_core_quiet' ml_ff_tutor.o: In function$ ml_ff_tutor_mp_logwarning_':
ml_ff_tutor.f90:(.text+0x74ae): undefined reference to

$__intel_avx_memmove' ml_ff_tutor.f90:(.text+0x7598): undefined reference to$ __intel_avx_memmove'
ml_ff_tutor.f90:(.text+0x7616): undefined reference to

$__intel_avx_memmove' ml_ff_tutor.o: In function$ ml_ff_tutor_mp_logerror_':
ml_ff_tutor.f90:(.text+0x83b1): undefined reference to

$__intel_avx_memmove' ml_ff_tutor.f90:(.text+0x849a): undefined reference to$ __intel_avx_memmove'
ml_ff_tutor.o:ml_ff_tutor.f90:(.text+0x8518): more undefined references to

$__intel_avx_memmove' follow ml_ff_taglist.o: In function$ ml_ff_taglist_mp_taglist_get_state_':
ml_ff_taglist.f90:(.text+0x2cc): undefined reference to

$for_stop_core_quiet' ml_ff_taglist.o: In function$ ml_ff_taglist_mp_taglist_set_state_':
ml_ff_taglist.f90:(.text+0x5e3): undefined reference to

$for_stop_core_quiet' ml_ff_taglist.o: In function$ ml_ff_taglist_mp_taglist_description_':
ml_ff_taglist.f90:(.text+0xf0e): undefined reference to

$for_stop_core_quiet' ml_ff_taglist.o: In function$ ml_ff_taglist_mp_taglist_find_index_':
ml_ff_taglist.f90:(.text+0x11ed): undefined reference to

$for_stop_core_quiet' ml_ff_taglist.o: In function$ ml_ff_taglist_mp_taglist_get_alt_tags_':
ml_ff_taglist.f90:(.text+0x1938): undefined reference to

$for_stop_core_quiet' ml_ff_logfile.o: In function$ logfile_mp_logsection_loop_header_':
ml_ff_logfile.f90:(.text+0x12462): undefined reference to

$__intel_avx_memmove' ml_ff_logfile.f90:(.text+0x12522): undefined reference to$ __intel_avx_memmove'
ml_ff_logfile.f90:(.text+0x13293): undefined reference to

$__intel_avx_memmove' ml_ff_logfile.f90:(.text+0x13353): undefined reference to$ __intel_avx_memmove'
ml_ff_logfile.f90:(.text+0x142ee): undefined reference to

$__intel_avx_memmove' ml_ff_logfile.o:ml_ff_logfile.f90:(.text+0x143ae): more undefined references to$ __intel_avx_memmove' follow
spinsym.o: In function

$spinsym_mp_get_spinorrot_': spinsym.f90:(.text+0xd35): undefined reference to$ for_stop_core_quiet'
spinsym.o: In function

$spinsym_mp_set_spinrot_': spinsym.f90:(.text+0x4b84): undefined reference to$ for_stop_core_quiet'
lattlib.o: In function

$lattyp_': lattlib.f90:(.text+0x79ad): undefined reference to$ __intel_avx_memmove'
lattlib.f90:(.text+0x82de): undefined reference to

$__intel_avx_memmove' lattlib.f90:(.text+0x9b53): undefined reference to$ __intel_avx_memmove'
lattlib.f90:(.text+0x9bf0): undefined reference to

$__intel_avx_memmove' metagga.o: In function$ metalib_mp_eps_scanx_':
metagga.f90:(.text+0xc7c9): undefined reference to

$for_stop_core_quiet' metagga.f90:(.text+0xce26): undefined reference to$ for_stop_core_quiet'
metagga.f90:(.text+0xd21b): undefined reference to

$for_stop_core_quiet' metagga.o: In function$ metalib_mp_exchange_enhancement_':
metagga.f90:(.text+0xde04): undefined reference to

$for_stop_core_quiet' metagga.f90:(.text+0xe1e4): undefined reference to$ for_stop_core_quiet'
metagga.o:metagga.f90:(.text+0xf522): more undefined references to

$for_stop_core_quiet' follow mkpoints_full.o: In function$ full_kpoints_mp_setup_full_kpoints_':
mkpoints_full.f90:(.text+0x8ac): undefined reference to

$__intel_avx_memmove' bfgs.o: In function$ bfgs_mp_bfgs_init_':
bfgs.f90:(.text+0x5d6b): undefined reference to

$for_stop_core_quiet' bfgs.f90:(.text+0x5f63): undefined reference to$ for_stop_core_quiet'
bfgs.f90:(.text+0x60cc): undefined reference to

$for_stop_core_quiet' bfgs.f90:(.text+0x622e): undefined reference to$ for_stop_core_quiet'
bfgs.f90:(.text+0x6398): undefined reference to

$for_stop_core_quiet' bfgs.o:bfgs.f90:(.text+0x64fb): more undefined references to$ for_stop_core_quiet' follow
sphpro.o: In function

$msphpro_mp_sphpro_fast_': sphpro.f90:(.text+0x11b6a): undefined reference to$ __intel_avx_memmove'
sphpro.o: In function

$msphpro_mp_sphpro_optproj_': sphpro.f90:(.text+0x23eb0): undefined reference to$ __intel_avx_memmove'
fast_aug.o: In function

$augfast_mp_setup_aug_des_': fast_aug.f90:(.text+0xde19): undefined reference to$ __intel_avx_memmove'
fast_aug.o: In function

$augfast_mp_set_up_one_center_h_': fast_aug.f90:(.text+0x11c54): undefined reference to$ __intel_avx_memmove'
fast_aug.f90:(.text+0x11dfc): undefined reference to

$__intel_avx_memmove' fock_multipole.o:fock_multipole.f90:(.text+0x20d7): more undefined references to$ __intel_avx_memmove' follow
internals.o: In function

$internals_mp_constraints_reader_': internals.f90:(.text+0x3e05): undefined reference to$ for_stop_core_quiet'
internals.f90:(.text+0x3ebc): undefined reference to

$for_stop_core_quiet' internals.f90:(.text+0x8423): undefined reference to$ __intel_avx_memmove'
internals.o: In function

$internals_mp_bmatrix_': internals.f90:(.text+0xcde8): undefined reference to$ __intel_avx_memmove'
internals.f90:(.text+0xd1c1): undefined reference to

$__intel_avx_memmove' internals.f90:(.text+0x1567e): undefined reference to$ __intel_avx_memmove'
internals.o: In function

$internals_mp_deal_xyz_': internals.f90:(.text+0x1b8cc): undefined reference to$ __intel_avx_memmove'
vdwforcefield.o:vdwforcefield.f90:(.text+0x2733): more undefined references to

$__intel_avx_memmove' follow bse_te.o: In function$ bse_te_mp_calc_timesteps_':
bse_te.f90:(.text+0x6f34): undefined reference to

$for_stop_core_quiet' bse.o: In function$ bse_mp_calculate_bse_':
bse.f90:(.text+0xd0ce): undefined reference to

$__intel_avx_memmove' acfdt.o: In function$ acfdt_mp_xi_acfdt_all_rpa_':
acfdt.f90:(.text+0x183a): undefined reference to

$__intel_avx_memmove' acfdt.o: In function$ acfdt_mp_extract_elstufac_':
acfdt.f90:(.text+0xe1d0): undefined reference to

$__intel_avx_memmove' afqmc.o: In function$ afqmc_mp_afqmc_reader_':
afqmc.f90:(.text+0x131): undefined reference to

$__intel_avx_memmove' chi.o: In function$ xi_mp_xi_coulomb_':
chi.f90:(.text+0x27bae): undefined reference to

$__intel_avx_memmove' acfdt_GG.o:acfdt_GG.f90:(.text+0x17a1): more undefined references to$ __intel_avx_memmove' follow
embed.o: In function

$embed_mp_embed_reader_': embed.f90:(.text+0x101e): undefined reference to$ for_stop_core_quiet'
embed.o: In function

$embed_mp_embed_setup_orbitals_m1_': embed.f90:(.text+0x15aa): undefined reference to$ for_stop_core_quiet'
embed.f90:(.text+0x3c85): undefined reference to

$for_stop_core_quiet' embed.o: In function$ embed_mp_embed_dump_hamil_':
embed.f90:(.text+0x24f37): undefined reference to `for_stop_core_quiet'
make[2]: *** [vasp] Error 1

#8 Post by **martin.schlipf** » Thu Apr 04, 2024 4:40 pm

I don't know the specifics but it seems there is some inconsistency with your setup. This maybe that the mpiifort is not the same version like the libraries. How do you select the Intel compiler? You could try to compile a LAPACK example that does not rely on VASP (e.g. https://github.com/numericalalgorithmsg ... K_Examples).

Code: Select all

mpiifort -qmkl=sequential -L/usr/local/apps/intel/compilers_and_libraries_2019.4.243/linux/mkl/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 example.f90

and see if that works without issues.

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