<div dir="ltr"><div>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. <br>
</div><div><br></div><div>my OPTIONS file is at the bottom as well<br></div><div><br></div><div>sample from dayfile:<br><br> cycle 15 (Mon Feb 11 17:42:22 EST 2013) (26/85 to go)<br><br>> lapw0 (17:42:22) 15.3u 0.1s 0:15.54 99.7% 0+0k 0+7864io 0pf+0w<br>
> lapw1 -up (17:42:37) _nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br>
_nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br>
_nb in dscgst.F 640 128<br>242.6u 1.6s 4:04.90 99.7% 0+0k 0+113992io 0pf+0w<br>> lapw1 -dn (17:46:42) _nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br>
_nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br>
_nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br> _nb in dscgst.F 640 128<br>243.1u 1.7s 4:05.54 99.7% 0+0k 0+114040io 0pf+0w<br>
> lapw2 -up (17:50:48) 12.5u 0.3s 0:12.87 99.5% 0+0k 0+4704io 0pf+0w<br>> lapw2 -dn (17:51:01) 12.8u 0.3s 0:13.26 99.4% 0+0k 0+4712io 0pf+0w<br>> lcore -up (17:51:14) 0.0u 0.0s 0:00.04 100.0% 0+0k 0+952io 0pf+0w<br>
> lcore -dn (17:51:14) 0.0u 0.0s 0:00.04 100.0% 0+0k 0+952io 0pf+0w<br>> mixer (17:51:14) 0.4u 0.1s 0:00.56 91.0% 0+0k 0+15952io 0pf+0w<br>:ENERGY convergence: 0 0.0001 .0212156500000000<br>:CHARGE convergence: 0 -0.001 .7105714<br>
<br></div><div>from OPTIONS file:<br><br>current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback<br>current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -traceback<br>current:LDFLAGS:$(FOPT) -L/opt/intel/composer_xe_2013.0.079/mkl/lib/intel64 -pthread<br>
current:DPARALLEL:'-DParallel'<br>current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread<br>current:RP_LIBS: -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -L/home/computation/Programs/fftw3_intel/lib -lfftw3_mpi -lfftw3 $(R_LIBS)<br>
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_<br><br><br></div><div>Thank You much<br><br></div><div>Joshua Davis<br></div></div>