Problem of installation of vasp632 with intel oneapi compiler.

[bikash.patra]

Dear experts,

I am getting an error during vasp632 installation using intel oneapi -

mpiifort -free -names lowercase -assume byterecl -w -xHOST -O2 -I/home_vendor/apps/compilers/intel/oneapi/mkl/2023.0.0/include/fftw -c minimax_functions1D.f90
minimax_functions1D.F(46): catastrophic error: Function return parameter requires SSE register while SSE is disabled.
compilation aborted for minimax_functions1D.f90 (code 1).

I have attached my makefile.include and stdout file.


With regards,
Bikash.
TIFR, Mumbai.

[andreas.singraber]

Hello Bikash!

I suspect that your Intel compiler does not detect the processor architecture and feature set correctly. It falls then back to an ancient instruction set without SSE registers. However, the code cannot compile without this functionality, hence the error.

Depending on your hardware you will need to set the instruction set manually. Which processor are you compiling for? For example, if you are using AMD Epyc then I would try to change in your makefile.include

Code: Select all

-xHOST

to

Code: Select all

-march=core-avx2

as is listed here (AMD Epyc 7xx2) or here (AMD Epyc 7xx3).

Best,
Andreas Singraber

[bikash.patra]

Dear Andreas,

Thank you for your suggestion.
I am compiling for AMD Epyc processor and
the procedure you described works for me.

Thanks,
Bikash.

[junchi_chen1997]

Dear Bikash and all,

I have been compiling VASP.6.4.1 in my user home directory recently and I am having some trouble. The compilers I used are intel-oneapi-compilers/2022.0.2 and openmpi/4.1.2, combined with MKL (as shown in picture). I noticed that cpus in this HPC are AMD EPYC 7763 “Milan” (PCIe Gen4), so I modified all the

Code: Select all

-xHOST

to be

Code: Select all

-march=core-avx2

and the compelling of std version is completed successfully.

However, when I run VASP, it will stop and give me some error information as following:

[cn093:3259953:0:3259953] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x440000e8)
==== backtrace (tid:3259953) ====
0 /sw/spack/delta-2022-03/apps/ucx/1.11.2-intel-2021.5.0-rbvwehb/lib/libucs.so.0(ucs_handle_error+0x365) [0x7f7ead178d85]
1 /sw/spack/delta-2022-03/apps/ucx/1.11.2-intel-2021.5.0-rbvwehb/lib/libucs.so.0(+0x2e99b) [0x7f7ead17999b]
2 /sw/spack/delta-2022-03/apps/ucx/1.11.2-intel-2021.5.0-rbvwehb/lib/libucs.so.0(+0x2e48b) [0x7f7ead17948b]
3 /usr/lib64/libpthread.so.0(+0x12cf0) [0x7f7eaeb91cf0]
4 /sw/spack/delta-2022-03/apps/openmpi/4.1.2-intel-2021.5.0-saq7u54/lib/libmpi.so.40(PMPI_Comm_size+0x51) [0x7f7eaf1c7951]
5 /sw/spack/delta-2022-03/apps/intel-oneapi-mkl/2022.0.2-gcc-8.4.1-pes6zb6/mkl/2022.0.2/lib/intel64/libmkl_blacs_intelmpi_lp64.so.2(MKLMPI_Comm_size+0x29) [0x7f7eb76cd409]
6 /sw/spack/delta-2022-03/apps/intel-oneapi-mkl/2022.0.2-gcc-8.4.1-pes6zb6/mkl/2022.0.2/lib/intel64/libmkl_blacs_intelmpi_lp64.so.2(mkl_blacs_init+0xb1) [0x7f7eb76cb701]
7 /sw/spack/delta-2022-03/apps/intel-oneapi-mkl/2022.0.2-gcc-8.4.1-pes6zb6/mkl/2022.0.2/lib/intel64/libmkl_blacs_intelmpi_lp64.so.2(Cblacs_pinfo+0x38) [0x7f7eb76cb648]
8 /sw/spack/delta-2022-03/apps/intel-oneapi-mkl/2022.0.2-gcc-8.4.1-pes6zb6/mkl/2022.0.2/lib/intel64/libmkl_blacs_intelmpi_lp64.so.2(blacs_gridmap_+0x52f) [0x7f7eb76bbf6f]
9 /sw/spack/delta-2022-03/apps/intel-oneapi-mkl/2022.0.2-gcc-8.4.1-pes6zb6/mkl/2022.0.2/lib/intel64/libmkl_blacs_intelmpi_lp64.so.2(blacs_gridinit_+0xae) [0x7f7eb76bb94e]
10 /u/jchen19/software/vasp/vasp.6.4.1_cpu_com+mkl+opmpi/bin/vasp_std() [0x53364a]
11 /u/jchen19/software/vasp/vasp.6.4.1_cpu_com+mkl+opmpi/bin/vasp_std() [0x5000a7]
12 /u/jchen19/software/vasp/vasp.6.4.1_cpu_com+mkl+opmpi/bin/vasp_std() [0x110196f]
13 /u/jchen19/software/vasp/vasp.6.4.1_cpu_com+mkl+opmpi/bin/vasp_std() [0x1251e78]
14 /u/jchen19/software/vasp/vasp.6.4.1_cpu_com+mkl+opmpi/bin/vasp_std() [0x1dd7801]
15 /u/jchen19/software/vasp/vasp.6.4.1_cpu_com+mkl+opmpi/bin/vasp_std() [0x1dafec1]
16 /u/jchen19/software/vasp/vasp.6.4.1_cpu_com+mkl+opmpi/bin/vasp_std() [0x418c22]
17 /usr/lib64/libc.so.6(__libc_start_main+0xe5) [0x7f7eae7f4d85]
18 /u/jchen19/software/vasp/vasp.6.4.1_cpu_com+mkl+opmpi/bin/vasp_std() [0x418b2e]
=================================
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 3259953 on node cn093 exited on signal 11 (Segmentation fault).

Do you met this problem before? Does anyone could give me any suggestions? I would be really appreciated about that! Attached please find my makefile.include, error and stdout files.

Thanks,
Junchi

[henrique_miranda]

Hi Junchi,

It is hard for me to say exactly what is going on.
It can be a problem with your toolchain.
Are you using it with other codes? Does it work?