Re: [Wien] ‘mixer’ crashes when forces too large
Dear Laurence and Peter, Thank you for the suggestion of changing to TOT. It appears to work (I say "appears" because after 2 iterations I hit the dreaded "QTL-B error", but still: progress!). Elias On 05/25/2013 08:37 AM, Peter Blaha wrote: I've never seen this before. Anyway, I suggest that you resubmit with runsp -I ... This will switch in case.in2 from FOR to TOT and thus does not calculate :FSU (until the partial forces are converged and you get the converged "total forces"). ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] ‘mixer’ crashes when forces too large
I've never seen this before. Anyway, I suggest that you resubmit with runsp -I ... This will switch in case.in2 from FOR to TOT and thus does not calculate :FSU (until the partial forces are converged and you get the converged "total forces"). Am 24.05.2013 16:58, schrieb Elias Assmann: A quick follow-up on my last e-mail. On 05/24/2013 01:12 PM, Elias Assmann wrote: Upon investigation, I found that the cause of the crash was a line :FSU033: 33.ATOM 120503.840520617-118793.163618910 -4395.235042983 19749.475095455 in the ‘scf’ file, which it had tried to read as [scfana.f:365] READ(MARGN(18:120),*)FHELP(1:4) !READ(MARGN,740) (FHELP(j),j=1,4) * change scfana.f to formatted input, * change whatever writes this line to list-directed output, or even * emit an error when the forces are so large (?) As I said, I changed the ‘scf’ file (essentially the second option above), then ‘x mixer’ ran through. However, the problem reappeared in the next iteration. Elias ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] ‘mixer’ crashes when forces too large
In principle this is a bug in either mixer or sumpara - we did not expect FSU to be so large. Unless you are using MSR1a you probably need to change FOR to TOT at the top of case.in2. If you are using mini there is an option to switch the forces off for the start of the next run; please check the UG. If you are using MSR1a you may need to turn it off for some cycles to get a better density, then do MSR1a again (removing broyd files as needed). Last, but not least, you might have what I called "ghost forces". These are due to (probably) something going wrong with the physical model or linearization energies. Exactly what, I dont know. On May 24, 2013 10:59 AM, "Elias Assmann" wrote: > A quick follow-up on my last e-mail. > > On 05/24/2013 01:12 PM, Elias Assmann wrote: > > Upon investigation, I found that the cause of the crash was a line > > > > :FSU033: 33.ATOM 120503.840520617-118793.163618910 -4395.235042983 > > 19749.475095455 > > > > in the ‘scf’ file, which it had tried to read as [scfana.f:365] > > > > READ(MARGN(18:120),*)FHELP(1:4) !READ(MARGN,740) (FHELP(j),j=1,4) > > > * change scfana.f to formatted input, > > > > * change whatever writes this line to list-directed output, or even > > > > * emit an error when the forces are so large (?) > > As I said, I changed the ‘scf’ file (essentially the second option > above), then ‘x mixer’ ran through. However, the problem reappeared in > the next iteration. > > Elias > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] ‘mixer’ crashes when forces too large
A quick follow-up on my last e-mail. On 05/24/2013 01:12 PM, Elias Assmann wrote: Upon investigation, I found that the cause of the crash was a line :FSU033: 33.ATOM 120503.840520617-118793.163618910 -4395.235042983 19749.475095455 in the ‘scf’ file, which it had tried to read as [scfana.f:365] READ(MARGN(18:120),*)FHELP(1:4) !READ(MARGN,740) (FHELP(j),j=1,4) * change scfana.f to formatted input, * change whatever writes this line to list-directed output, or even * emit an error when the forces are so large (?) As I said, I changed the ‘scf’ file (essentially the second option above), then ‘x mixer’ ran through. However, the problem reappeared in the next iteration. Elias ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] ‘mixer’ crashes when forces too large
I had a problem with a calculation that ran peacefully for a while, but then crashed in ‘mixer’ with the error forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read Image PCRoutineLine Source mixer 0050704D Unknown Unknown Unknown mixer 00505B55 Unknown Unknown Unknown mixer 004AD449 Unknown Unknown Unknown mixer 00460288 Unknown Unknown Unknown mixer 0045FA98 Unknown Unknown Unknown mixer 004837C1 Unknown Unknown Unknown mixer 0048109B Unknown Unknown Unknown mixer 004286BE scfana_ 365 scfana.f mixer 0040C2DC MAIN__364 mixer.F mixer 0040411C Unknown Unknown Unknown libc.so.6 2AB1180EC994 Unknown Unknown Unknown mixer 00404029 Unknown Unknown Unknown Upon investigation, I found that the cause of the crash was a line :FSU033: 33.ATOM 120503.840520617-118793.163618910 -4395.235042983 19749.475095455 in the ‘scf’ file, which it had tried to read as [scfana.f:365] READ(MARGN(18:120),*)FHELP(1:4) !READ(MARGN,740) (FHELP(j),j=1,4) (where ‘margn’ contains the whole line). I do not attach a patch because I am not sure how this should be fixed, e.g. * change scfana.f to formatted input, * change whatever writes this line to list-directed output, or even * emit an error when the forces are so large (?) In this case I will simply change the line in the ‘scf’ and see how the calculation goes on from there. Elias ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
