[Wien] NMR calculation results by WIEN2k

Bing Zhou luxunca at yahoo.ca
Mon Aug 26 03:13:17 CEST 2013


Dear all,
This is my first experience in running NMR calculations using WIEN2k, and there are some messages produced, which make me me worry if I did it right, so could you please take a look of the following messages produced during running "x_nmr_lapw -p" and let me how to fix? thank you advance!
Bing
 
klist  ....  ready
nmr:  klists     .... done
cp: cannot stat `.machines': No such file or directory
cd ./nmr_q0  ...  x lapw1 -nmr   -p     -scratch /scratch/
 running lapw1 in single mode
 _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
 LAPW1 END
16467.848u 7.574s 4:35:47.80 99.5%      0+0k 1432+11738192io 1pf+0w
cp: cannot stat `.machines': No such file or directory
cd ./nmr_pqx  ...  x lapw1 -nmr   -p     -scratch /scratch/
 running lapw1 in single mode
 _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
 LAPW1 END
16208.223u 8.472s 4:31:28.26 99.5%      0+0k 72728+11738192io 5pf+0w
cp: cannot stat `.machines': No such file or directory
cd ./nmr_mqx  ...  x lapw1 -nmr   -p     -scratch /scratch/
 running lapw1 in single mode
 _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
 LAPW1 END
16393.141u 7.083s 4:34:32.05 99.5%      0+0k 28736+11738192io 1pf+0w
cp: cannot stat `.machines': No such file or directory
cd ./nmr_pqy  ...  x lapw1 -nmr   -p     -scratch /scratch/
 running lapw1 in single mode
 _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
 LAPW1 END
16644.629u 7.242s 4:38:44.38 99.5%      0+0k 368+11738192io 0pf+0w
cp: cannot stat `.machines': No such file or directory
cd ./nmr_mqy  ...  x lapw1 -nmr   -p     -scratch /scratch/
 running lapw1 in single mode
 _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
 LAPW1 END
15611.832u 6.294s 4:21:15.95 99.6%      0+0k 0+11725328io 0pf+0w
cp: cannot stat `.machines': No such file or directory
cd ./nmr_pqz  ...  x lapw1 -nmr   -p     -scratch /scratch/
 running lapw1 in single mode
 _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
 LAPW1 END
16097.650u 6.456s 4:29:23.96 99.6%      0+0k 2768+11725328io 2pf+0w
cp: cannot stat `.machines': No such file or directory
cd ./nmr_mqz  ...  x lapw1 -nmr   -p     -scratch /scratch/
 running lapw1 in single mode
 _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
 LAPW1 END
15460.066u 6.694s 4:18:44.27 99.6%      0+0k 38816+11725328io 3pf+0w
  lapw1 ....  done
cd ./nmr_q0  ...  x lapw2  -fermi -p   -scratch /scratch/
running in single mode
LAPW2 - FERMI; weighs written
1.183u 0.027s 0:01.29 93.0%     0+0k 4872+7264io 0pf+0w
cd ./nmr_pqx  ...  x lapw2  -fermi -p   -scratch /scratch/
running in single mode
LAPW2 - FERMI; weighs written
1.228u 0.024s 0:01.29 96.1%     0+0k 4848+7264io 0pf+0w
cd ./nmr_mqx  ...  x lapw2  -fermi -p   -scratch /scratch/
running in single mode
LAPW2 - FERMI; weighs written
1.216u 0.027s 0:01.29 95.3%     0+0k 4856+7264io 0pf+0w
cd ./nmr_pqy  ...  x lapw2  -fermi -p   -scratch /scratch/
running in single mode
LAPW2 - FERMI; weighs written
1.228u 0.029s 0:01.34 92.5%     0+0k 4848+7264io 0pf+0w
cd ./nmr_mqy  ...  x lapw2  -fermi -p   -scratch /scratch/
running in single mode
LAPW2 - FERMI; weighs written
1.216u 0.034s 0:01.33 93.2%     0+0k 4856+7272io 0pf+0w
cd ./nmr_pqz  ...  x lapw2  -fermi -p   -scratch /scratch/
running in single mode
LAPW2 - FERMI; weighs written
1.207u 0.030s 0:01.28 96.0%     0+0k 4040+7264io 0pf+0w
cd ./nmr_mqz  ...  x lapw2  -fermi -p   -scratch /scratch/
running in single mode
LAPW2 - FERMI; weighs written
1.192u 0.032s 0:01.25 97.6%     0+0k 0+7264io 0pf+0w
weigh files  ....  ready
cd ./  ...  x lcore  -f cryolithionite
 CORE  END
0.032u 0.006s 0:00.06 50.0%     0+0k 0+1056io 0pf+0w
cores        ....  ready

 EXECUTING:     /global/software/wien2k-13/bin/nmr -case cryolithionite -mode current    -green         -scratch /scratch/       -noco
grep: nmr_q0/.processes: No such file or directory
grep: nmr_q0/.processes: No such file or directory
 EXECUTING:     /global/software/wien2k-13/bin/nmr -case cryolithionite -mode sumpara  -p 0    -green -scratch /scratch/

current        ....  ready

 EXECUTING:     /global/software/wien2k-13/bin/nmr -case cryolithionite -mode integ     -green

nmr:  integration  ... done in      9.0s

stop
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