VASP 6.4.2 installation with VTST code
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VASP 6.4.2 installation with VTST code
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
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
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Re: Compiling VASP 6.4.2 problem
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 /×xresearchersx/××xcodesVASP.6.4.2vasp.6.4.2buildstd′cp:ca∩otstat‘/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?
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 /×xresearchersx/××xcodesVASP.6.4.2vasp.6.4.2buildstd′cp:ca∩otstat‘/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?
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- Global Moderator
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Re: VASP 6.4.2 installation with VTST code
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.
Martin Schlipf
VASP developer
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Re: VASP 6.4.2 installation with VTST code
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.
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.
Martin Schlipf
VASP developer
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- Newbie
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Re: VASP 6.4.2 installation with VTST code
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
Best
Subrata
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- Global Moderator
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Re: VASP 6.4.2 installation with VTST code
You need to add a type(nh_chains) nhc and pass nhc to rd_poscar.
Martin Schlipf
VASP developer
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- Newbie
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- Joined: Tue Nov 28, 2023 2:38 am
Re: VASP 6.4.2 installation with VTST code
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
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
-
- Global Moderator
- Posts: 545
- Joined: Fri Nov 08, 2019 7:18 am
Re: VASP 6.4.2 installation with VTST code
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).
and see if that works without issues.
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
Martin Schlipf
VASP developer