[Wien] Goofy output in dayfile

Joshua Davis davis101 at chemistry.msu.edu
Tue Feb 12 00:13:20 CET 2013


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
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