[Wien] troubles with mixer in scf
Dear Laurence, Many thanks for your prompt response. To your seggestions: -- cat *.error: Error in MIXER Error in MIXER -- mixer mixer.def: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. Segmentation fault (core dumped) -- deleting *broyd* files didn't help. But, I have started the calculation from fresh (used only the struct file, deleted everything else in the directory), and after initialisation everything seems to be running fine now. I have no idea where and when I did something wrong, but apparently it was again the human factor. Hmm, just checking the difference between the \:log file from yesterday and today, I realise that yesterday all initialisation routines (nn, sgroup, etc.) were invoked with -up switch. I have no idea why (I used w2web in a fresh directory both yesterday and today). Could thins be the trouble maker? Thanks for your help! David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversit?t Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 On 12 March 2013 18:37, Laurence Marks L-marks at northwestern.edu wrote: Hard to know exactly. Normally this is because something went wrong earlier (e.g. NaN in files) and did not crash the scf cycle. Is there anything in any of the other error files (cat *.error) ? Did you have a previous unpolarized calculation in the same directory and did not delete the *.broyd* files? Did you use -traceback in the compilation? If you did what does the command mixer mixer.def give you? (Sometimes this is more informative.) A segmentation fault like this is normally due to some incorrect arguments being passed to the Intel mkl routines which are hard to get useful information from. Let me know please. On Tue, Mar 12, 2013 at 12:23 PM, David Holec david.holec at unileoben.ac.at wrote: Dear Wien2k users, I am facing an error in the first scf cycle. Unfortunately, I am unable to find the information that would guide me down to the core of the problem. I would appreciate any guidance from you! It is a spin-polarized calculation of CrN. The error appear at the end of the first cycle: ... w03 user=271.571wallclock=17287.2 3.0u 0.6s 0:53 6% 2+129k 0+0io 30pf+0w lcore -up (17:59:52) 0.2u 0.0s 0:00 51% 1+9k 0+0io 3pf+0w lcore -dn (17:59:52) 0.2u 0.0s 0:00 75% 1+8k 0+0io 1pf+0w mixer (17:59:53) Segmentation fault (core dumped) 0.1u 0.3s 0:01 35% 1+43k 0+0io 1pf+0w error: command /home/d.holec/codes/WIEN2k_11.1/mixer mixer.def failed stop error mixer.error is not really helpful: Error in MIXER Perhaps some hint is in the case.outputm file: ... JATOM = 11 J = 2 ESX = -5.7200202706E+02 OCC = 2.00E+00 2.00E+00 ESUM,EKIN = -94314.3061676110083 0.00E+00 JATOM = 11 J = 3 ESX = -4.8320954414E+02 OCC = 2.00E+00 2.00E+00 ESUM,EKIN = -94886.3081946670136 0.00E+00 JATOM = 11 J = 4 ESX = -9.5116518730E+02 OCC = 4.00E+00 4.00E+00 ESUM,EKIN = -95369.5177388110169 0.00E+00 JATOM = 12 J = 1 ESX = -5. The struct file contains 12 in-equivalent atoms (6 N, 6 Cr), atom 12 is the last Cr. I am not sure whether you need more information to track the problem - if so, I am happy to share it, of course. Perhaps last comment is: I am trying to calculate the N-K energy edge onset for various magnetic configurations as a difference between the ground state and excited state with core hole (extra electron in case.in2 file). Exactly the same settings in non-magnetic case (only different initial spin given in instgen_lapw for Cr atom (up vs. nm) and scf invoked by run_lapw instead of runsp_lapw) runs without any trouble. Thanks in advance for you help! David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversit?t Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] troubles with mixer in scf
It looks like an error in some input file and most likely it is the source of the segmentation fault occuring later. Best would be if you find the line number, where the READ-problem occurs. (compiled with -traceback and ifort, not aix !) Since you mentioned core-holes: maybe case.inc got wrong when you introduced the hole ??? Anyway, it seems to work now. PS: The knowledge of spin-polarization in w2web does not depend on the directory, but the Session of w2web. So deleting all files in a directory, but reusing the old project in w2web does not change the settings of w2web (but you can modify this manually in the Session management section. But in any case, -up is ignored for nn, sgroup,... On 03/13/2013 08:56 AM, David Holec wrote: Dear Laurence, Many thanks for your prompt response. To your seggestions: -- cat *.error: Error in MIXER Error in MIXER -- mixer mixer.def: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. Segmentation fault (core dumped) -- deleting *broyd* files didn't help. But, I have started the calculation from fresh (used only the struct file, deleted everything else in the directory), and after initialisation everything seems to be running fine now. I have no idea where and when I did something wrong, but apparently it was again the human factor. Hmm, just checking the difference between the \:log file from yesterday and today, I realise that yesterday all initialisation routines (nn, sgroup, etc.) were invoked with -up switch. I have no idea why (I used w2web in a fresh directory both yesterday and today). Could thins be the trouble maker? Thanks for your help! David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversit?t Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 On 12 March 2013 18:37, Laurence Marks L-marks at northwestern.edu wrote: Hard to know exactly. Normally this is because something went wrong earlier (e.g. NaN in files) and did not crash the scf cycle. Is there anything in any of the other error files (cat *.error) ? Did you have a previous unpolarized calculation in the same directory and did not delete the *.broyd* files? Did you use -traceback in the compilation? If you did what does the command mixer mixer.def give you? (Sometimes this is more informative.) A segmentation fault like this is normally due to some incorrect arguments being passed to the Intel mkl routines which are hard to get useful information from. Let me know please. On Tue, Mar 12, 2013 at 12:23 PM, David Holec david.holec at unileoben.ac.at wrote: Dear Wien2k users, I am facing an error in the first scf cycle. Unfortunately, I am unable to find the information that would guide me down to the core of the problem. I would appreciate any guidance from you! It is a spin-polarized calculation of CrN. The error appear at the end of the first cycle: ... w03 user=271.571wallclock=17287.2 3.0u 0.6s 0:53 6% 2+129k 0+0io 30pf+0w lcore -up (17:59:52) 0.2u 0.0s 0:00 51% 1+9k 0+0io 3pf+0w lcore -dn (17:59:52) 0.2u 0.0s 0:00 75% 1+8k 0+0io 1pf+0w mixer (17:59:53) Segmentation fault (core dumped) 0.1u 0.3s 0:01 35% 1+43k 0+0io 1pf+0w error: command /home/d.holec/codes/WIEN2k_11.1/mixer mixer.def failed stop error mixer.error is not really helpful: Error in MIXER Perhaps some hint is in the case.outputm file: ... JATOM = 11 J = 2 ESX = -5.7200202706E+02 OCC = 2.00E+00 2.00E+00 ESUM,EKIN = -94314.3061676110083 0.00E+00 JATOM = 11 J = 3 ESX = -4.8320954414E+02 OCC = 2.00E+00 2.00E+00 ESUM,EKIN = -94886.3081946670136 0.00E+00 JATOM = 11 J = 4 ESX = -9.5116518730E+02 OCC = 4.00E+00 4.00E+00 ESUM,EKIN = -95369.5177388110169 0.00E+00 JATOM = 12 J = 1 ESX = -5. The struct file contains 12 in-equivalent atoms (6 N, 6 Cr), atom 12 is the last Cr. I am not sure whether you need more information to track the problem - if so, I am happy to share it, of course. Perhaps last comment is: I am trying to calculate the N-K energy edge onset for various magnetic configurations as a difference between the ground state and excited state with core hole (extra electron in case.in2 file). Exactly the same settings in non-magnetic case (only different initial spin given in instgen_lapw for Cr atom (up vs. nm) and scf invoked by run_lapw instead of runsp_lapw) runs without any trouble. Thanks in advance for you help! David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversit?t Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202
[Wien] troubles with mixer in scf
Dear Peter, diff case.inc old_case.inc gives empty output, so this is probably not the problem. In any case, it seems to work now, and I am sure that the problem was most likely a human mistake introduced by my. David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversit?t Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 On 13 March 2013 09:12, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: It looks like an error in some input file and most likely it is the source of the segmentation fault occuring later. Best would be if you find the line number, where the READ-problem occurs. (compiled with -traceback and ifort, not aix !) Since you mentioned core-holes: maybe case.inc got wrong when you introduced the hole ??? Anyway, it seems to work now. PS: The knowledge of spin-polarization in w2web does not depend on the directory, but the Session of w2web. So deleting all files in a directory, but reusing the old project in w2web does not change the settings of w2web (but you can modify this manually in the Session management section. But in any case, -up is ignored for nn, sgroup,... On 03/13/2013 08:56 AM, David Holec wrote: Dear Laurence, Many thanks for your prompt response. To your seggestions: -- cat *.error: Error in MIXER Error in MIXER -- mixer mixer.def: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. Segmentation fault (core dumped) -- deleting *broyd* files didn't help. But, I have started the calculation from fresh (used only the struct file, deleted everything else in the directory), and after initialisation everything seems to be running fine now. I have no idea where and when I did something wrong, but apparently it was again the human factor. Hmm, just checking the difference between the \:log file from yesterday and today, I realise that yesterday all initialisation routines (nn, sgroup, etc.) were invoked with -up switch. I have no idea why (I used w2web in a fresh directory both yesterday and today). Could thins be the trouble maker? Thanks for your help! David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversit?t Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 On 12 March 2013 18:37, Laurence Marks L-marks at northwestern.edu wrote: Hard to know exactly. Normally this is because something went wrong earlier (e.g. NaN in files) and did not crash the scf cycle. Is there anything in any of the other error files (cat *.error) ? Did you have a previous unpolarized calculation in the same directory and did not delete the *.broyd* files? Did you use -traceback in the compilation? If you did what does the command mixer mixer.def give you? (Sometimes this is more informative.) A segmentation fault like this is normally due to some incorrect arguments being passed to the Intel mkl routines which are hard to get useful information from. Let me know please. On Tue, Mar 12, 2013 at 12:23 PM, David Holec david.holec at unileoben.ac.at wrote: Dear Wien2k users, I am facing an error in the first scf cycle. Unfortunately, I am unable to find the information that would guide me down to the core of the problem. I would appreciate any guidance from you! It is a spin-polarized calculation of CrN. The error appear at the end of the first cycle: ... w03 user=271.571wallclock=17287.2 3.0u 0.6s 0:53 6% 2+129k 0+0io 30pf+0w lcore -up (17:59:52) 0.2u 0.0s 0:00 51% 1+9k 0+0io 3pf+0w lcore -dn (17:59:52) 0.2u 0.0s 0:00 75% 1+8k 0+0io 1pf+0w mixer (17:59:53) Segmentation fault (core dumped) 0.1u 0.3s 0:01 35% 1+43k 0+0io 1pf+0w error: command /home/d.holec/codes/WIEN2k_11.1/mixer mixer.def failed stop error mixer.error is not really helpful: Error in MIXER Perhaps some hint is in the case.outputm file: ... JATOM = 11 J = 2 ESX = -5.7200202706E+02 OCC = 2.00E+00 2.00E+00 ESUM,EKIN = -94314.3061676110083 0.00E+00 JATOM = 11 J = 3 ESX = -4.8320954414E+02 OCC = 2.00E+00 2.00E+00 ESUM,EKIN = -94886.3081946670136 0.00E+00 JATOM = 11 J = 4 ESX = -9.5116518730E+02 OCC = 4.00E+00 4.00E+00 ESUM,EKIN = -95369.5177388110169 0.00E+00 JATOM = 12 J = 1 ESX = -5. The struct file contains 12 in-equivalent atoms (6 N, 6 Cr), atom 12 is the last Cr. I am not sure whether you need more information to track the problem - if so, I am happy to share it, of course. Perhaps last comment is: I am trying to calculate the N-K energy edge onset for various magnetic configurations as a difference between the ground state and excited state
[Wien] troubles with mixer in scf
Dear Wien2k users, I am facing an error in the first scf cycle. Unfortunately, I am unable to find the information that would guide me down to the core of the problem. I would appreciate any guidance from you! It is a spin-polarized calculation of CrN. The error appear at the end of the first cycle: ... w03 user=271.571wallclock=17287.2 3.0u 0.6s 0:53 6% 2+129k 0+0io 30pf+0w lcore -up (17:59:52) 0.2u 0.0s 0:00 51% 1+9k 0+0io 3pf+0w lcore -dn (17:59:52) 0.2u 0.0s 0:00 75% 1+8k 0+0io 1pf+0w mixer (17:59:53) Segmentation fault (core dumped) 0.1u 0.3s 0:01 35% 1+43k 0+0io 1pf+0w error: command /home/d.holec/codes/WIEN2k_11.1/mixer mixer.def failed stop error mixer.error is not really helpful: Error in MIXER Perhaps some hint is in the case.outputm file: ... JATOM = 11 J = 2 ESX = -5.7200202706E+02 OCC = 2.00E+00 2.00E+00 ESUM,EKIN = -94314.3061676110083 0.00E+00 JATOM = 11 J = 3 ESX = -4.8320954414E+02 OCC = 2.00E+00 2.00E+00 ESUM,EKIN = -94886.3081946670136 0.00E+00 JATOM = 11 J = 4 ESX = -9.5116518730E+02 OCC = 4.00E+00 4.00E+00 ESUM,EKIN = -95369.5177388110169 0.00E+00 JATOM = 12 J = 1 ESX = -5. The struct file contains 12 in-equivalent atoms (6 N, 6 Cr), atom 12 is the last Cr. I am not sure whether you need more information to track the problem - if so, I am happy to share it, of course. Perhaps last comment is: I am trying to calculate the N-K energy edge onset for various magnetic configurations as a difference between the ground state and excited state with core hole (extra electron in case.in2 file). Exactly the same settings in non-magnetic case (only different initial spin given in instgen_lapw for Cr atom (up vs. nm) and scf invoked by run_lapw instead of runsp_lapw) runs without any trouble. Thanks in advance for you help! David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversit?t Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202
[Wien] troubles with mixer in scf
Hard to know exactly. Normally this is because something went wrong earlier (e.g. NaN in files) and did not crash the scf cycle. Is there anything in any of the other error files (cat *.error) ? Did you have a previous unpolarized calculation in the same directory and did not delete the *.broyd* files? Did you use -traceback in the compilation? If you did what does the command mixer mixer.def give you? (Sometimes this is more informative.) A segmentation fault like this is normally due to some incorrect arguments being passed to the Intel mkl routines which are hard to get useful information from. Let me know please. On Tue, Mar 12, 2013 at 12:23 PM, David Holec david.holec at unileoben.ac.at wrote: Dear Wien2k users, I am facing an error in the first scf cycle. Unfortunately, I am unable to find the information that would guide me down to the core of the problem. I would appreciate any guidance from you! It is a spin-polarized calculation of CrN. The error appear at the end of the first cycle: ... w03 user=271.571wallclock=17287.2 3.0u 0.6s 0:53 6% 2+129k 0+0io 30pf+0w lcore -up (17:59:52) 0.2u 0.0s 0:00 51% 1+9k 0+0io 3pf+0w lcore -dn (17:59:52) 0.2u 0.0s 0:00 75% 1+8k 0+0io 1pf+0w mixer (17:59:53) Segmentation fault (core dumped) 0.1u 0.3s 0:01 35% 1+43k 0+0io 1pf+0w error: command /home/d.holec/codes/WIEN2k_11.1/mixer mixer.def failed stop error mixer.error is not really helpful: Error in MIXER Perhaps some hint is in the case.outputm file: ... JATOM = 11 J = 2 ESX = -5.7200202706E+02 OCC = 2.00E+00 2.00E+00 ESUM,EKIN = -94314.3061676110083 0.00E+00 JATOM = 11 J = 3 ESX = -4.8320954414E+02 OCC = 2.00E+00 2.00E+00 ESUM,EKIN = -94886.3081946670136 0.00E+00 JATOM = 11 J = 4 ESX = -9.5116518730E+02 OCC = 4.00E+00 4.00E+00 ESUM,EKIN = -95369.5177388110169 0.00E+00 JATOM = 12 J = 1 ESX = -5. The struct file contains 12 in-equivalent atoms (6 N, 6 Cr), atom 12 is the last Cr. I am not sure whether you need more information to track the problem - if so, I am happy to share it, of course. Perhaps last comment is: I am trying to calculate the N-K energy edge onset for various magnetic configurations as a difference between the ground state and excited state with core hole (extra electron in case.in2 file). Exactly the same settings in non-magnetic case (only different initial spin given in instgen_lapw for Cr atom (up vs. nm) and scf invoked by run_lapw instead of runsp_lapw) runs without any trouble. Thanks in advance for you help! David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversit?t Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
