[Wien] Problem with optic parallel calculation

bruce.tian brucetian8080 at gmail.com
Tue Sep 16 05:18:41 CEST 2014


Dear all:

I am trying to calculate the optic properties of fcc Ni in k-point parallel
mode. First I calculate with spin up. It is strnage each time I must run "x
optic -up -p" twice and then "x joint -up" (without -p) can work. But when
the spin down is selected "x joint -dn" joint error is always reported. I
checked the case.symmat* files and found only case.symmatup is not empty
while all other case.symmat_xup(dn) and case.symmat1(2)up(dn) files are
empty. What is the problem? The opticpara_lapw file is susbstitiuted by the
recommended modified file by Prof. Blaha. Thanks!


The results of "x optic -dn -p" are shown as following:

running OPTIC in parallel mode
[1] 18546
[2] 18663
 OPTIC END

real    0m0.333s
user    0m0.076s
sys     0m0.072s
[1]  - Done                          ( $remote $machine[$p]  ...
[3] 18695
 OPTIC END

real    0m0.203s
user    0m0.120s
sys     0m0.048s
[2]  - Done                          ( $remote $machine[$p]  ...
[4] 18757
 OPTIC END

real    0m0.225s
user    0m0.096s
sys     0m0.076s
[3]  - Done                          ( $remote $machine[$p]  ...
[5] 18908
 OPTIC END

real    0m0.223s
user    0m0.112s
sys     0m0.052s
[4]  - Done                          ( $remote $machine[$p]  ...
[6] 18942
 OPTIC END

real    0m0.219s
user    0m0.108s
sys     0m0.068s
[5]  - Done                          ( $remote $machine[$p]  ...
[7] 19034
 OPTIC END

real    0m0.220s
user    0m0.112s
sys     0m0.068s
[6]  - Done                          ( $remote $machine[$p]  ...
[8] 19280
 OPTIC END

real    0m0.344s
user    0m0.128s
sys     0m0.056s
[7]  - Done                          ( $remote $machine[$p]  ...
 OPTIC END

real    0m0.249s
user    0m0.104s
sys     0m0.068s
[8]    Done                          ( $remote $machine[$p]  ...
   Summary of opticpara:
   a141  user=0  wallclock=82392
cat: fccni.mommat_1dn: No such file or directory
rm: cannot remove `fccni.mommat_1dn': No such file or directory
tail: cannot open `fccni.mommat_2dn' for reading: No such file or directory
rm: cannot remove `fccni.mommat_2dn': No such file or directory
tail: cannot open `fccni.mommat_3dn' for reading: No such file or directory
rm: cannot remove `fccni.mommat_3dn': No such file or directory
tail: cannot open `fccni.mommat_4dn' for reading: No such file or directory
rm: cannot remove `fccni.mommat_4dn': No such file or directory
tail: cannot open `fccni.mommat_5dn' for reading: No such file or directory
rm: cannot remove `fccni.mommat_5dn': No such file or directory
tail: cannot open `fccni.mommat_6dn' for reading: No such file or directory
rm: cannot remove `fccni.mommat_6dn': No such file or directory
tail: cannot open `fccni.mommat_7dn' for reading: No such file or directory
rm: cannot remove `fccni.mommat_7dn': No such file or directory
tail: cannot open `fccni.mommat_8dn' for reading: No such file or directory
rm: cannot remove `fccni.mommat_8dn': No such file or directory
0.316u 0.744s 0:10.34 10.1%     0+0k 0+3176io 0pf+0w
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