An issue with VASP.6.1.0 on Fedora 32 with OpenMPI-4.0.3 and GCC-10.1.1
Posted: Thu Jun 11, 2020 9:10 am
Dear VASP Developers,
I wish to compile VASP6.1.0 on our newest workstation in the group and I face an issue with it. Compilation works fine but the tests -- fail at a specific point of opening files.
I attach the makefile.include for your attention.
gcc version 10.1.1 20200507 (Red Hat 10.1.1-1) (GCC)
I tried to compile VASP with several installations of OpenMPI, and with all of them, VASP 6.1.0 crashes at this specific point in the source code, shown below. The OpenMPI build was used for other codes and they work fine.
The serial compilation of VASP works fine.
Below is an extract from testsuite.log. I can reproduce this error with a very simple OpenMPI fortran code. As example, opening a file with the exact name '01/CHGCAR' does not work in any fortran code.
CASE: CrS
------------------------------------------------------------------
CASE: CrS
entering run_recipe CrS
CrS step STD
------------------------------------------------------------------
CrS step STD
entering run_vasp
running on 4 total cores
each image running on 2 cores
distrk: each k-point on 1 cores, 2 groups
distr: one band on 1 cores, 1 groups
At line 356 of file main_mpi.f90 (unit = 6)
Fortran runtime error: Cannot open file '02/stdout': No such file or directory
Error termination. Backtrace:
At line 547 of file main.f90 (unit = 18)
Fortran runtime error: Cannot open file '01/CHGCAR': No such file or directory
Error termination. Backtrace:
At line 547 of file main.f90 (unit = 18)
Fortran runtime error: Cannot open file '02/CHGCAR': No such file or directory
Error termination. Backtrace:
vasp.6.1.0 28Jan20 (build Jun 11 2020 16:13:38) complex
At line 545 of file main.f90 (unit =
Fortran runtime error: Cannot open file '01/OUTCAR': No such file or directory
Error termination. Backtrace:
#0 0x7ff334f58da1 in
#1 0x7ff334f598e9 in
#2 0x7ff334f5a59f in
#3 0x7ff335197bd8 in
#4 0x7ff335197ecc in
#5 0x439639 in
#6 0xd8bc86 in
#7 0xdc1820 in
#8 0x7ff33469f041 in
#9 0x40656d in
#10 0xffffffffffffffff in
#0 0x7f4202fecda1 in
------------------------------------------
The workstation consists of 2 CPUs which bring together about 72 threads. I do not have the possibility to purchase Intel-MPI, therefore I wish to use the free parallel tools available. Thank you for any suggestions on how to achieve the maximal productivity of VASP on such a system.
I wish to compile VASP6.1.0 on our newest workstation in the group and I face an issue with it. Compilation works fine but the tests -- fail at a specific point of opening files.
I attach the makefile.include for your attention.
gcc version 10.1.1 20200507 (Red Hat 10.1.1-1) (GCC)
I tried to compile VASP with several installations of OpenMPI, and with all of them, VASP 6.1.0 crashes at this specific point in the source code, shown below. The OpenMPI build was used for other codes and they work fine.
The serial compilation of VASP works fine.
Below is an extract from testsuite.log. I can reproduce this error with a very simple OpenMPI fortran code. As example, opening a file with the exact name '01/CHGCAR' does not work in any fortran code.
CASE: CrS
------------------------------------------------------------------
CASE: CrS
entering run_recipe CrS
CrS step STD
------------------------------------------------------------------
CrS step STD
entering run_vasp
running on 4 total cores
each image running on 2 cores
distrk: each k-point on 1 cores, 2 groups
distr: one band on 1 cores, 1 groups
At line 356 of file main_mpi.f90 (unit = 6)
Fortran runtime error: Cannot open file '02/stdout': No such file or directory
Error termination. Backtrace:
At line 547 of file main.f90 (unit = 18)
Fortran runtime error: Cannot open file '01/CHGCAR': No such file or directory
Error termination. Backtrace:
At line 547 of file main.f90 (unit = 18)
Fortran runtime error: Cannot open file '02/CHGCAR': No such file or directory
Error termination. Backtrace:
vasp.6.1.0 28Jan20 (build Jun 11 2020 16:13:38) complex
At line 545 of file main.f90 (unit =
Fortran runtime error: Cannot open file '01/OUTCAR': No such file or directory
Error termination. Backtrace:
#0 0x7ff334f58da1 in
#1 0x7ff334f598e9 in
#2 0x7ff334f5a59f in
#3 0x7ff335197bd8 in
#4 0x7ff335197ecc in
#5 0x439639 in
#6 0xd8bc86 in
#7 0xdc1820 in
#8 0x7ff33469f041 in
#9 0x40656d in
#10 0xffffffffffffffff in
#0 0x7f4202fecda1 in
------------------------------------------
The workstation consists of 2 CPUs which bring together about 72 threads. I do not have the possibility to purchase Intel-MPI, therefore I wish to use the free parallel tools available. Thank you for any suggestions on how to achieve the maximal productivity of VASP on such a system.