[Wien] Issues with parallel runs
Hello, I am running WIEN2k_2018.2 on CentOs7 and have come across the following problem that I cannot seem to resolve. After successfully initializing the calculation and setting up the .machines for a single host (local workstation), I run: run_lapw -p lapw0 ends fine, but the lapw1 returns bash: mpirun: command not found The same error occurs if I just try x lapw1 -p However, which mpirun returns /opt/intel/compilers_and_libraries_2019.1.144/linux/mpi/intel64/bin/mpirun I also did a little troubleshooting to see if I could run lapw1 in parallel via mpirun -n 4 lapw1_mpi lapw1_1.def which ran without any issues. Also, checking more… grep MPIRUN $WIENROOT/WIEN2k_OPTIONS returns current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ So, the only possibility I am able to deduce is that either the run_lapw script or the lapw1para script is not locating the mpirun command, but I do not know how to begin sorting out this issue. Any help would be greatly appreciated. Best, Matt Matthew D Redell Graduate Student/Teaching Assistant Department of Physics, Applied Physics, and Astronomy Binghamton University-State University of New York E-mail: mrede...@binghamton.edu Office: SN-2011D ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] spagh2rho Output Files
Hello, I was wondering if someone could give me insight into the form of the fort.xx output files from spagh2rho? For example, I can see that for a simple cubic case with 6x6x1 kmesh, the NXinter and NYinter would both be 11, and the program outputs 121 values in the fort.xx file. How are those values ordered? Many thanks, Matt Matthew D Redell *Graduate Student* *Department of Physics, Applied Physics, and Astronomy* *Binghamton University-State University of New York* E-mail: mrede...@binghamton.edu Office: SN-2011D ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] LAPW2 error with spin orbit coupling
All, First off, thank you all for your help. I did go in and replace that file in SRC_lapwso and then recompiled. I still had some issues, but it seems that including the -eece flag has resolved the issues. Thanks so much, Matt ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] LAPW2 error with spin orbit coupling
Looking at the vector files, it appears as though the sto.vectorup is about 595.9 MB and the sto.vectorsoup is about 305.9 MB, so I don't know whether or not the size of the file is the issue. I have, however noticed that sometimes the compiler gives this issue. I recently had the 2018 compilers downloaded and ran into an issue for non-supercell calculations, so I moved to a 2017 version and it began working fine. I supposed maybe I need to spend some time testing out different versions of the compilers. Thank you for your help! ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] LAPW2 error with spin orbit coupling
Hello, I am currently trying to run a calculation in WIEN2k v17.1 on CentOS7 with Intel Parallel Studio XE 2017.6.064. I have been studying supercell structures of SrTi O3 with oxygen vacancies on the surface. I am able to run the calculation without spin orbit coupling just fine, but when I go to include the spin orbit coupling, I receive the following error: forrtl: severe (39): error during read, unit 10, file WIEN2k/stoso/./stoso.vectorsoup Image PCRoutineLine Source lapw2c 0048563E Unknown Unknown Unknown lapw2c 004AC3FF Unknown Unknown Unknown lapw2c 004A9527 Unknown Unknown Unknown lapw2c 0046B579 read_vec_ 164 read_vec_tmp_.F lapw2c 004452A6 l2main_ 663 l2main_tmp_.F lapw2c 0045E920 MAIN__718 lapw2_tmp_.F lapw2c 004036DE Unknown Unknown Unknown libc-2.17.so 2B504C7C0C05 __libc_start_main Unknown Unknown lapw2c 004035E9 Unknown Unknown Unknown > stop error This error occurs whether I am running in parallel mode or in single mode and does not occur for structure without oxygen vacancies. I have tried to track down the error in SRC_lapw2, but to no avail. If there are any suggestions on how to correct this issue, it would be greatly appreciated. My Structure file: MULT= 2 ISPLIT= 8 -36: X=0.6000 Y=0.8000 Z=0.06708528 O 24 NPT= 781 R0=.00010 RMT= 1.74000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -37: X=0.4000 Y=0.2000 Z=0.33542639 MULT= 2 ISPLIT= 8 -37: X=0.6000 Y=0.8000 Z=0.33542639 O 25 NPT= 781 R0=.00010 RMT= 1.74000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -38: X=0.8000 Y=0.4000 Z=0.06708528 MULT= 2 ISPLIT= 8 -38: X=0.2000 Y=0.6000 Z=0.06708528 O 26 NPT= 781 R0=.00010 RMT= 1.74000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -39: X=0.8000 Y=0.4000 Z=0.33542639 MULT= 2 ISPLIT= 8 -39: X=0.2000 Y=0.6000 Z=0.33542639 O 27 NPT= 781 R0=.00010 RMT= 1.74000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -40: X=0. Y=0. Z=0.06708528 MULT= 1 ISPLIT= 8 O 28 NPT= 781 R0=.00010 RMT= 1.74000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -41: X=0. Y=0. Z=0.33542639 MULT= 1 ISPLIT= 8 O 29 NPT= 781 R0=.00010 RMT= 1.74000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -42: X=0.4000 Y=0.2000 Z=0.20125583 MULT= 2 ISPLIT= 8 -42: X=0.6000 Y=0.8000 Z=0.20125583 O 30 NPT= 781 R0=.00010 RMT= 1.74000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -43: X=0.8000 Y=0.4000 Z=0.20125583 MULT= 2 ISPLIT= 8 -43: X=0.2000 Y=0.6000 Z=0.20125583 O 31 NPT= 781 R0=.00010 RMT= 1.74000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -44: X=0. Y=0. Z=0.20125583 MULT= 1 ISPLIT= 8 O 32 NPT= 781 R0=.00010 RMT= 1.74000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -45: X=0.7000 Y=0.1000 Z=0.06708528 MULT= 2 ISPLIT= 8 -45: X=0.3000 Y=0.9000 Z=0.06708528 Sr1NPT= 781 R0=.1 RMT= 2.5 Z: 38.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -46: X=0.7000 Y=0.1000 Z=0.33542639 MULT= 2 ISPLIT= 8 -46: X=0.3000
