Hi everyone I have recently compiled Wien2k 12.1 with ifort 13 with on ubuntu 12.04 with two Xeon six-core processors without error. However, I was running session and while it looks like it is running, it gives me a weird output in my dayfile. (Why is it spitting out " _nb in dscgst.F 640 128" ?) Am i specifying a wrong memory amount? my NMATMAX is only 20000 and NUME is 2000 while my RAM is 48 Gb.
my OPTIONS file is at the bottom as well sample from dayfile: cycle 15 (Mon Feb 11 17:42:22 EST 2013) (26/85 to go) > lapw0 (17:42:22) 15.3u 0.1s 0:15.54 99.7% 0+0k 0+7864io 0pf+0w > lapw1 -up (17:42:37) _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 242.6u 1.6s 4:04.90 99.7% 0+0k 0+113992io 0pf+0w > lapw1 -dn (17:46:42) _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 243.1u 1.7s 4:05.54 99.7% 0+0k 0+114040io 0pf+0w > lapw2 -up (17:50:48) 12.5u 0.3s 0:12.87 99.5% 0+0k 0+4704io 0pf+0w > lapw2 -dn (17:51:01) 12.8u 0.3s 0:13.26 99.4% 0+0k 0+4712io 0pf+0w > lcore -up (17:51:14) 0.0u 0.0s 0:00.04 100.0% 0+0k 0+952io 0pf+0w > lcore -dn (17:51:14) 0.0u 0.0s 0:00.04 100.0% 0+0k 0+952io 0pf+0w > mixer (17:51:14) 0.4u 0.1s 0:00.56 91.0% 0+0k 0+15952io 0pf+0w :ENERGY convergence: 0 0.0001 .0212156500000000 :CHARGE convergence: 0 -0.001 .7105714 from OPTIONS file: current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -traceback current:LDFLAGS:$(FOPT) -L/opt/intel/composer_xe_2013.0.079/mkl/lib/intel64 -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread current:RP_LIBS: -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -L/home/computation/Programs/fftw3_intel/lib -lfftw3_mpi -lfftw3 $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Thank You much Joshua Davis -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/264d1247/attachment.htm>