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I found the page that says which toolchains VASP is using to build the released versions at https://www.vasp.at/wiki/index.php/Toolchains very helpful. Would it be possible to get that updated to include the toolchains used to build VASP 6.5.0?
I've been having difficulties with OneAPI 2024.2.1, and I'd like to see to which version I might have to downgrade to match your test environment before reporting a problem.
Dear bennet_fauber2,
Thank you for your question.
I found the page that says which toolchains VASP is using to build the released versions at https://www.vasp.at/wiki/index.php/Toolchains very helpful. Would it be possible to get that updated to include the toolchains used to build VASP 6.5.0?
We intend to keep this page up to date with our releases. We will update it for VASP 6.5.0.
I've been having difficulties with OneAPI 2024.2.1, and I'd like to see to which version I might have to downgrade to match your test environment before reporting a problem.
What seems to be the problem? We use OneAPI 2024.2.1 in our continuous integration tests, so it works fine on our end.
Best wishes,
Alexey
Sorry for the delay responding.
I am using Intel OneAPI 2024.2.1 to compile.
[node201 vasp.6.5.0]$ cp arch/makefile.include.oneapi ./makefile.include
[node201 vasp.6.5.0]$ diff arch/makefile.include.oneapi ./makefile.include
52c52
< MKLROOT ?= /path/to/your/mkl/installation
---
> MKLROOT ?= /gpfs1/sw/rh9/pkgs/oneapi/2024.2.1/mkl/2024.2
[node201 vasp.6.5.0]$ make DEPS=1 std
[ . . . elided output . . . ]
mpiifort -fc=ifx -free -names lowercase -assume byterecl -w -xHOST -O0 -I/gpfs1/sw/rh9/pkgs/oneapi/2024.2.1/mkl/2024.2/include/fftw -c main.f90
mpiifort -fc=ifx -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 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/gpfs1/sw/rh9/pkgs/oneapi/2024.2.1/mkl/2024.2/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
make[2]: Leaving directory '/tmp/bennet/vasp.6.5.0/build/std'
make[1]: Leaving directory '/tmp/bennet/vasp.6.5.0/build/std'
[node201 vasp.6.5.0]$ echo $?
0
When I run 'make test', a number of tests fail.
[node201 vasp.6.5.0]$ make test 2>&1 | tee make-test.txt
[ . . . output elided . . . ]
The following tests failed, please check the output file manually:
andersen_nve andersen_nve_constrain_fixed andersen_nve_constrain_fixed_RPR andersen_nve_efor andersen_nve_RPR andersen_nvt andersen_nvt_fixed andersen_nvt_RPR bulk_InP_SOC_DFT_ISYM=2 bulk_InP_SOC_DFT_ISYM=2_RPR bulk_InP_SOC_DFT_ISYM=3 bulk_InP_SOC_DFT_ISYM=3_RPR bulk_InP_SOC_G0W0_sym bulk_InP_SOC_G0W0_sym_RPR bulk_InP_SOC_PBE0_nosym bulk_InP_SOC_PBE0_sym bulk_InP_SOC_PBE0_sym_RPR bulk_SiO2_LOPTICS bulk_SiO2_LOPTICS_RPR bulk_SiO2_LPEAD bulk_SiO2_LPEAD_RPR H2Ostretch_efor H2_bare_HF NiOsLDAU=2_x NiOsLDAU=2_x_RPR NiOsLDAU=2_y NiOsLDAU=2_y_RPR NiOsLDAU=2_z NiOsLDAU=2_z_RPR SiC8_GW0R Tl_x Tl_x_RPR Tl_y Tl_y_RPR Tl_z Tl_z_RPR
make[1]: *** [makefile:21: test] Error 1
make[1]: Leaving directory '/tmp/bennet/vasp.6.5.0/testsuite'
make: *** [makefile:36: test] Error 2
To make things a little more manageable, I ran
$ export VASP_TESTSUITE_TESTS=Tl_y_RPR
Executed at: 14_51_04/30/25
==================================================================
Following tests have been explicitly selected:
VASP_TESTSUITE_TESTS=Tl_y_RPR
------------------------------------------------------------------
CASE: Tl_y_RPR
------------------------------------------------------------------
CASE: Tl_y_RPR
entering run_recipe Tl_y_RPR
Tl_y_RPR step STD
------------------------------------------------------------------
Tl_y_RPR step STD
entering run_vasp_nc
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 2 cores, 2 groups
distr: one band on 1 cores, 2 groups
vasp.6.5.0 16Dec24 (build Apr 30 2025 11:41:47) complex
POSCAR found : 1 types and 1 ions
scaLAPACK will be used
[ . . . output elided . . . ]
LDA part: xc-table for (Slater(with rela. corr.)+CA(PZ))
, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libc.so.6 00007F4E7D83E6F0 Unknown Unknown Unknown
vasp_ncl 00000000009340FD Unknown Unknown Unknown
vasp_ncl 000000000094A732 Unknown Unknown Unknown
vasp_ncl 0000000000971FF8 Unknown Unknown Unknown
vasp_ncl 00000000010FDD8D Unknown Unknown Unknown
vasp_ncl 00000000011B0E44 Unknown Unknown Unknown
vasp_ncl 0000000001D92DFB Unknown Unknown Unknown
vasp_ncl 0000000001D83E7F Unknown Unknown Unknown
vasp_ncl 0000000001D5CFEC Unknown Unknown Unknown
vasp_ncl 000000000040C79D Unknown Unknown Unknown
libc.so.6 00007F4E7D829590 Unknown Unknown Unknown
libc.so.6 00007F4E7D829640 __libc_start_main Unknown Unknown
vasp_ncl 000000000040C6B5 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libc.so.6 00007FB29263E6F0 Unknown Unknown Unknown
vasp_ncl 00000000009340FD Unknown Unknown Unknown
vasp_ncl 000000000094A732 Unknown Unknown Unknown
vasp_ncl 0000000000971FF8 Unknown Unknown Unknown
vasp_ncl 00000000010FDD8D Unknown Unknown Unknown
vasp_ncl 00000000011B0E44 Unknown Unknown Unknown
vasp_ncl 0000000001D92DFB Unknown Unknown Unknown
vasp_ncl 0000000001D83E7F Unknown Unknown Unknown
vasp_ncl 0000000001D5CFEC Unknown Unknown Unknown
vasp_ncl 000000000040C79D Unknown Unknown Unknown
libc.so.6 00007FB292629590 Unknown Unknown Unknown
libc.so.6 00007FB292629640 __libc_start_main Unknown Unknown
vasp_ncl 000000000040C6B5 Unknown Unknown Unknown
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 344082 RUNNING AT node201.cluster
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
I attach two gzipped log files: make-test.txt is the output from the full 'make test', the other is just for Tl_y_RPR.
The hardware is
CPU(s): 24
On-line CPU(s) list: 0-23
Vendor ID: GenuineIntel
Model name: Intel(R) Xeon(R) CPU E5-2650 v4 @ 2.20GHz
[bfauber@node201 vasp.6.5.0]$ free -g
total used free shared buff/cache available
Mem: 62 15 24 0 23 47
Swap: 62 0 62
[bfauber@node201 vasp.6.5.0]$ cat /etc/redhat-release
Red Hat Enterprise Linux release 9.4 (Plow)
[bfauber@node201 vasp.6.5.0]$ uname -r
5.14.0-427.26.1.el9_4.x86_64
[bfauber@node201 vasp.6.5.0]$ /lib64/libc.so.6
GNU C Library (GNU libc) stable release version 2.34.
Copyright (C) 2021 Free Software Foundation, Inc.
Please let me know if you need additional information.
Thanks, -- bennet
P. S. I am just the system administrator, not a VASP user or chemist. Please be forgiving if I miss something obvious.