From NWChem
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Forum Regular
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Posts 175
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| 3:46:08 AM PDT - Tue, Jul 10th 2018 |
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I was a little lazy when writing that code as far as providing information if something goes wrong. Getting that message indicates that there was some problem while looping through the file, in particular when reading the first two lines of a frame (i.e. the number of atoms line and the line containing the time, energy, and dipole moment). If you make two small modifications to the source and remake it, it should help with your debugging. Find the two lines that output the error statement you are seeing
write(*,*) 'READ ERROR'
change the first one to
write(*,*) 'READ ERROR 1', is+1, ioerror
and the second one to
write(*,*) 'READ ERROR 2', is+1, ioerror
If you make these changes, rebuild the analysis code, and run it again, the error message will now tell you which frame in your trajectory is causing problems and will give you the IOSTAT value. Hopefully this is enough for you to figure out what is going wrong.
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