CCL: Problems with ORCA



 Sent to CCL by: Arvydas Tamulis [tamulis]*[itpa.lt]
 Dear Colleagues,
  When trying to run MPI Orca SCF calculation on same multi-core server,
 
SCF ends up with error message that it can't access .GBW file. Question is if it's possible to use same directory as scratch directory for parallel Orca calculation, when all parallel SCF calculation processes
 access same data?
 
This above problem is on Intel Xeon 8 cores server and using the appropriate version of ORCA.
 
Sometimes on AMD64 8 cores server with AMD ORCA version we obtaining result which is corrupted. Maybe origin of this corruption is coming from the above described problem?
 -------------------------------------------------------------------
                              CD SPECTRUM
 -------------------------------------------------------------------
 State   Energy Wavelength       R         MX        MY        MZ
         (cm-1)   (nm)       (1e40*sgs)   (au)      (au)      (au)
 -------------------------------------------------------------------
    1      -0.0   -90066368839371800576.0     -0.00000  -0.00000  -0.00000
 0.00000
    2       0.0   443697243141010948096.0      0.00000   0.00000  -0.00000
 -0.00000
    3       0.0   22813909805381799936.0     -0.00000  -0.00000   0.00000
 0.00000
    4       0.0   15867989671719761920.0      0.00000   0.00000   0.00000
 -0.00000
    5       0.0   13284546321436213248.0      0.00000   0.00000  -0.00000
 -0.00000
    6       0.0   5933787844289631232.0     -0.00000   0.00000  -0.00000
 0.00000
    7       0.0   2823038586214064128.0      0.00000  -0.00000  -0.00000
 -0.00000
    8       0.0   1755309658072443392.0     -0.00000   0.00000  -0.00000
 -0.00000
    9       0.0   1533138598263405568.0     -0.00000  -0.00000   0.00000
 0.00000
   10       0.0   1356227485917171456.0     -0.00000  -0.00000   0.00000
 0.00000
   11   18834.7    530.9     -8.72536  -0.00266   0.00458   0.08674
   12   18997.0    526.4     -2.22650   0.03580  -0.00807   0.03564
   13   19434.8    514.5      0.29907   0.08593  -0.01122   0.02892
   14   20038.4    499.0      0.00000   0.00000  -0.00005   0.00010
   15   20066.8    498.3      0.00000  -0.00000  -0.00003   0.00002
   16   20294.2    492.8      0.00005   0.00001  -0.00016   0.00036
   17   20648.0    484.3     -1.56080   0.00363   0.00168  -0.03702
   18   23540.9    424.8     -4.02444  -0.02716   0.24427   0.11972
   19   25766.8    388.1     64.76382   0.14545   0.04547   0.74386
   20   26321.8    379.9      0.73897   0.03049  -0.00199  -0.01965
   21   28066.8    356.3    -55.09782  -0.27694   0.02802   0.24577
   22   30719.1    325.5     71.12387   0.16317  -0.15543   0.17809
   23   33748.6    296.3      0.01819  -0.00290   0.00340   0.00325
   24   34480.6    290.0      0.07716   0.00565  -0.01883  -0.00690
   25   35288.4    283.4      0.00053   0.00250   0.00002  -0.00179
 With best regards,
 Arvydas
 http://www.itpa.lt/~tamulis/