Dear WIEN2k users, I am trying to carry out a calculation on a supercell of MoS2 with spin-orbit coupling in parallel mode using the WIEN2k_19.1 version. The calculation runs fine for lapw0 and lapw1, however when it reaches lapwso the calculation crashes and gives the following error:
--------------------------------------------------------------------------------------------------------------------------------------------------------------- LAPW0 END [1] Done mpirun -np 120 -machinefile .machine0 /home/WIEN2k_19_2/lapw0_mpi lapw0.def >> .time00 LAPW1 END LAPW1 END [4] Done ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop LAPW1 END LAPW1 END LAPW1 END LAPW1 END [6] + Done ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop [5] + Done ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop [3] + Done ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop [2] + Done ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop [1] + Done ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop forrtl: severe (39): error during read, unit 9, file /home/Data/MoS2_SO/MoS2_SO.vector_1 Image PC Routine Line Source lapwso_mpi 000000000046BC13 Unknown Unknown Unknown lapwso_mpi 0000000000490934 Unknown Unknown Unknown lapwso_mpi 0000000000429158 kptin_ 60 kptin.F lapwso_mpi 000000000042F7EE MAIN__ 570 lapwso.F lapwso_mpi 0000000000405C5E Unknown Unknown Unknown libc.so.6 00002B04C2A12B35 Unknown Unknown Unknown lapwso_mpi 0000000000405B69 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source lapwso_mpi 0000000000523F95 Unknown Unknown Unknown lapwso_mpi 0000000000521BB7 Unknown Unknown Unknown lapwso_mpi 00000000004D8084 Unknown Unknown Unknown lapwso_mpi 00000000004D7E96 Unknown Unknown Unknown lapwso_mpi 000000000046C929 Unknown Unknown Unknown lapwso_mpi 000000000047140E Unknown Unknown Unknown libpthread.so.0 00002B2A5349B370 Unknown Unknown Unknown libmpi.so.12 00002B2A58D16455 Unknown Unknown Unknown libmpi.so.12 00002B2A58F52D74 Unknown Unknown Unknown libmkl_blacs_inte 00002B2A547FC015 Unknown Unknown Unknown libmkl_blacs_inte 00002B2A547FF9A9 Unknown Unknown Unknown libmkl_blacs_inte 00002B2A547DDF96 Unknown Unknown Unknown lapwso_mpi 0000000000429FFB kptin_ 108 kptin.F lapwso_mpi 000000000042F7EE MAIN__ 570 lapwso.F lapwso_mpi 0000000000405C5E Unknown Unknown Unknown libc.so.6 00002B2A595F5B35 Unknown Unknown Unknown lapwso_mpi 0000000000405B69 Unknown Unknown Unknown --------------------------------------------------------------------------------------------------------------------------------------------------------------- I have used the intel_xe_2016 compiler to compile WIEN2k_19.1. I am using a Beowulf style cluster where each individual node is a shared memory machine and runs CentOS 7. A scheduler (Maui) and a resource manager (Torque) are both running on the master node. I have written a script to create a .machines file on the fly, and for this calculation it looks like this: 1:n05-07:20 1:n05-08:20 1:n05-09:20 1:n05-10:20 1:n05-11:20 1:n05-12:20 lapw0:n05-07:20 n05-08:20 n05-09:20 n05-10:20 n05-11:20 n05-12:20 dstart:n05-07:20 n05-08:20 n05-09:20 n05-10:20 n05-11:20 n05-12:20 nlvdw:n05-07:20 n05-08:20 n05-09:20 n05-10:20 n05-11:20 n05-12:20 Any suggestions for finding/fixing the cause of the crash are highly appreciated. :) Kind regards, Luigi Maduro PhD candidate Kavli Institute of Nanoscience Department of Quantum Nanoscience Faculty of Applied Sciences Delft University of Technology
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