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Thanks Martin,

This is the OS details: Linux login-4 5.10.234-llgrid #20250211 SMP Tue Feb 11 11:49:53 EST 2025 x86_64 x86_64 x86_64 GNU/Linux
but I don't have sudo access in the SuperCloud but I can set up a conda environment?

Could you type

module avail

and provide me with the output? I am wondering why you installed your own MPI and Scalapack instead of using the ones provided by your HPC site. Also just as an FYI, your HPC site can apply for a separate VASP license if they want to install VASP for their users. Usually, there is no additional fee if we have users at their site.

Hi Martin,

Hope you had a good weekend! Here is the output:

module avail
----------------------- /etc/environment-modules/modules -----------------------
anaconda/2022b                             intel/oneapi/mkl/2025.0
anaconda/2023a                             intel/oneapi/mkl/latest
anaconda/2023a-pytorch                     intel/oneapi/mpi/2021.14
anaconda/2023a-tensorflow                  intel/oneapi/mpi/latest
anaconda/2023b                             intel/oneapi/oclfpga/2025.0.0
anaconda/Python-ML-2023b                   intel/oneapi/oclfpga/latest
anaconda/Python-ML-2024b                   intel/oneapi/tbb/2022.0
anaconda/Python-ML-2025a                   intel/oneapi/tbb/latest
cuda/10.0                                  intel/oneapi/umf/0.9.1
cuda/10.1                                  intel/oneapi/umf/latest
cuda/10.2                                  intel/oneapi/vtune/2025.0
cuda/11.0                                  intel/oneapi/vtune/latest
cuda/11.1                                  julia/1.7.3
cuda/11.2                                  julia/1.8.5
cuda/11.3                                  julia/1.9.2
cuda/11.4                                  julia/1.10.1
cuda/11.6                                  julia/1.11.3
cuda/11.8                                  mpi/openmpi-4.1.3
cuda/12.2                                  mpi/openmpi-4.1.5
cuda/12.6                                  mpi/openmpi-5.0.5
graphblas/4.0.3                            nccl/2.5.6-cuda10.0
graphblas/5.0.5                            nccl/2.5.6-cuda10.1
graphblas/6.1.3                            nccl/2.5.6-cuda10.2
graphblas/7.2.0                            nccl/2.8.3-cuda11.0
graphblas/9.4.2                            nccl/2.8.3-cuda11.1
gurobi/gurobi-951                          nccl/2.8.3-cuda11.2
gurobi/gurobi-1000                         nccl/2.9.8-cuda11.3
gurobi/gurobi-1102                         nccl/2.10.3-cuda11.4
intel-oneapi/2023.1                        nccl/2.11.4-cuda11.6
intel/oneapi/advisor/2025.0                nccl/2.18.1-cuda11.8
intel/oneapi/advisor/latest                nccl/2.23.4-cuda12.2
:

A few other updates: I found out that the segmentation fault I encountered was reported as a bug in the OpenMPI version I was using. I switched to version 4.1.6 (which was already available in my lab's shared folder) and ran this simple example: https://vasp.at/tutorials/latest/bulk/part1/
When I ran this example with mpirun --np 1, I received the warning below, but the program still executed without any segmentation error

No OpenFabrics connection schemes reported that they were able to be
used on a specific port. As such, the openib BTL (OpenFabrics
support) will be disabled for this port.

Local host: login-4
Local device: mlx5_0
Local port: 1
CPCs attempted: rdmacm, udcm

When I tried --np 4, I also get an additional error at the end:

[login-4:57679] 3 more processes have sent help message help-mpi-btl-openib-cpc-base.txt / no cpcs for port
[login-4:57679] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages

And when I run the testsuite, I get a segmentation fault
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Another lab that holds a VASP license and runs jobs in Supercloud uses OpenMPI 4.1.5 with VASP 6.3.1, so maybe I should try setting mine with the available OpenMPI version on Supercloud? Regarding ScalaPack, I didn't see it in the module available so perhaps I should keep mine?

Thank you very much, Martin!! We are getting there.

[MS edit]: I reformatted the module avail output for better readability.

Can you try a different installation? Perhaps you copy the source to a different directory, so you don't lose any progress.

With the module list you provided, I would try the following

module load intel-oneapi/2023.1
module load intel/oneapi/mkl/latest
module load intel/oneapi/mpi/latest

and then copy the appropriate makefile.include

cp arch/makefile.include.oneapi makefile.include

and test if that works.

Hi Martin,

I completed the installation using onepi makefile, and the tests ran for 30 minutes. The .log file doesn't show any segmentation faults, but the summary says:

==================================================================
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 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 Tl_x Tl_x_RPR Tl_y Tl_y_RPR Tl_z Tl_z_RPR

And looks like the errors come from not finding some files to start the runs. Could you please take a look at my .log file (see attached) to confirm whether my installation is all set? Thank you very much for all your help

Looks like all the once where you need the vasp_ncl executable. Did you make all executables or just vasp_std?

Just std but I can do all if that is necessary to run the entire testsuite without such errors, but looks like I am good to go with std? thanks

I recommend building all executables now while the setup is fresh in your memory. Otherwise you may realize you need it in half a year and then need to recall all the steps you did now.

Let me know if any problems appear and have fun using VASP.

Thanks a lot Martin and Marie! I built all executables and ran the test suite without problem SUCCESS: ALL SELECTED TESTS PASSED

Thank you very much again for helping me with this