[Wien] error in lapw2 - parallel
Dear developers and users, Greetings! Recently we installed recent Wien2k version with ubuntu OS in Dell server It is running without any problem. We have done the k-point parallelization.But it gives the following error in lapw2. we will be thankful to you if you can suggest how to overcome this regards raja start (Mon Mar 24 11:23:08 IST 2003) with lapw0 (40/99 to go) cycle 1 (Mon Mar 24 11:23:08 IST 2003) (40/99 to go) lapw0 -p(11:23:08) starting parallel lapw0 at Mon Mar 24 11:23:08 IST 2003 .machine0 : processors running lapw0 in single mode 1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w lapw1 -p -c (11:23:10) starting parallel lapw1 at Mon Mar 24 11:23:10 IST 2003 - starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(1) ubuntu(1) ubuntu(1)Summary of lapw1para: ubuntuk=11user=0 wallclock=11 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w lapw2 -p -c (11:23:12) running LAPW2 in parallel mode ** LAPW2 crashed! 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2cpara -c lapw2.def failed stop error -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130322/c2072958/attachment.htm
[Wien] error in lapw2 - parallel
What is the error in lapw2? The following command in a terminal while in the case directory might give you more information on the cause of the error: cat lapw2*.error On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote: Dear developers and users, Greetings! Recently we installed recent Wien2k version with ubuntu OS in Dell server It is running without any problem. We have done the k-point parallelization.But it gives the following error in lapw2. we will be thankful to you if you can suggest how to overcome this regards raja start (Mon Mar 24 11:23:08 IST 2003) with lapw0 (40/99 to go) cycle 1 (Mon Mar 24 11:23:08 IST 2003) (40/99 to go) lapw0 -p (11:23:08) starting parallel lapw0 at Mon Mar 24 11:23:08 IST 2003 .machine0 : processors running lapw0 in single mode 1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w lapw1 -p -c(11:23:10) starting parallel lapw1 at Mon Mar 24 11:23:10 IST 2003 - starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(1) ubuntu(1) ubuntu(1)Summary of lapw1para: ubuntu k=11user=0 wallclock=11 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w lapw2 -p -c (11:23:12) running LAPW2 in parallel mode ** LAPW2 crashed! 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2cpara -c lapw2.def failed stop error -- */ Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 /* -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130322/e7add59e/attachment.htm
[Wien] error in lapw2 - parallel
Dear Dr Gavin raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error 2,'Cu.nsh','unknown','formatted',0 3,'Cu.in1', 'unknown','formatted',0 4,'Cu.inso', 'unknown','formatted',0 5,'Cu.in2', 'old','formatted',0 6,'Cu.output2','unknown','formatted',0 7,'Cu.vorb','unknown','formatted',0 8,'Cu.clmval','unknown','formatted',0 10,'./Cu.vector', 'unknown','unformatted',9000 11,'Cu.weight','unknown','formatted',0 13,'Cu.recprlist', 'unknown','unformatted',9000 14,'Cu.kgen','unknown','formatted',0 15,'Cu.tmp', 'unknown','unformatted',0 16,'Cu.qtl', 'unknown','formatted',0 17,'Cu.weightaver','unknown','formatted',0 18,'Cu.vsp', 'old','formatted',0 19,'Cu.vns', 'unknown','formatted',0 20,'Cu.struct', 'old','formatted',0 21,'Cu.scf2','unknown','formatted',0 22,'Cu.rotlm', 'unknown','formatted',0 23,'Cu.radwf', 'unknown','formatted',0 26,'Cu.weigh', 'unknown','unformatted',0 27,'Cu.weighdn', 'unknown','unformatted',0 29,'Cu.energydn','unknown','formatted',0 30,'Cu.energy', 'unknown','formatted',0 32,'Cu.qdmft', 'unknown','formatted',0 34,'Cu.oubwin', 'unknown','formatted',0 231,'Cu.dmftsym', 'unknown','formatted',0 cat: .error: No such file or directory raja at ubuntu://home/raja/work/Cu$ This is the error Raja On Fri, Mar 22, 2013 at 11:56 AM, Gavin Abo gsabo at crimson.ua.edu wrote: What is the error in lapw2? The following command in a terminal while in the case directory might give you more information on the cause of the error: cat lapw2*.error On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote: Dear developers and users, Greetings! Recently we installed recent Wien2k version with ubuntu OS in Dell server It is running without any problem. We have done the k-point parallelization.But it gives the following error in lapw2. we will be thankful to you if you can suggest how to overcome this regards raja start (Mon Mar 24 11:23:08 IST 2003) with lapw0 (40/99 to go) cycle 1 (Mon Mar 24 11:23:08 IST 2003) (40/99 to go) lapw0 -p (11:23:08) starting parallel lapw0 at Mon Mar 24 11:23:08 IST 2003 .machine0 : processors running lapw0 in single mode 1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w lapw1 -p -c(11:23:10) starting parallel lapw1 at Mon Mar 24 11:23:10 IST 2003 - starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(1) ubuntu(1) ubuntu(1)Summary of lapw1para: ubuntu k=11user=0 wallclock=11 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w lapw2 -p -c (11:23:12) running LAPW2 in parallel mode ** LAPW2 crashed! 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2cpara -c lapw2.def failed stop error -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130322/945c5d3e/attachment.htm
[Wien] error in lapw2 - parallel
First, you entered the command incorrectly. There should be no space between the '*' and '.error'. However, your lapw2 error files still seem to be empty. Second, did you compile Wien2k with -traceback in the Compiler options line? If not, you need to add it, recompile, and run the scf again to try to get more information on why lapw2 crashed. On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Gavin raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error 2,'Cu.nsh','unknown','formatted',0 3,'Cu.in1', 'unknown','formatted',0 4,'Cu.inso', 'unknown','formatted',0 5,'Cu.in2', 'old','formatted',0 6,'Cu.output2','unknown','formatted',0 7,'Cu.vorb','unknown','formatted',0 8,'Cu.clmval','unknown','formatted',0 10,'./Cu.vector', 'unknown','unformatted',9000 11,'Cu.weight','unknown','formatted',0 13,'Cu.recprlist', 'unknown','unformatted',9000 14,'Cu.kgen','unknown','formatted',0 15,'Cu.tmp', 'unknown','unformatted',0 16,'Cu.qtl', 'unknown','formatted',0 17,'Cu.weightaver','unknown','formatted',0 18,'Cu.vsp', 'old','formatted',0 19,'Cu.vns', 'unknown','formatted',0 20,'Cu.struct', 'old','formatted',0 21,'Cu.scf2','unknown','formatted',0 22,'Cu.rotlm', 'unknown','formatted',0 23,'Cu.radwf', 'unknown','formatted',0 26,'Cu.weigh', 'unknown','unformatted',0 27,'Cu.weighdn', 'unknown','unformatted',0 29,'Cu.energydn','unknown','formatted',0 30,'Cu.energy', 'unknown','formatted',0 32,'Cu.qdmft', 'unknown','formatted',0 34,'Cu.oubwin', 'unknown','formatted',0 231,'Cu.dmftsym', 'unknown','formatted',0 cat: .error: No such file or directory raja at ubuntu://home/raja/work/Cu$ This is the error Raja On Fri, Mar 22, 2013 at 11:56 AM, Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu wrote: What is the error in lapw2? The following command in a terminal while in the case directory might give you more information on the cause of the error: cat lapw2*.error On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote: Dear developers and users, Greetings! Recently we installed recent Wien2k version with ubuntu OS in Dell server It is running without any problem. We have done the k-point parallelization.But it gives the following error in lapw2. we will be thankful to you if you can suggest how to overcome this regards raja start(Mon Mar 24 11:23:08 IST 2003) with lapw0 (40/99 to go) cycle 1 (Mon Mar 24 11:23:08 IST 2003) (40/99 to go) lapw0 -p (11:23:08) starting parallel lapw0 at Mon Mar 24 11:23:08 IST 2003 .machine0 : processors running lapw0 in single mode 1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w lapw1 -p -c (11:23:10) starting parallel lapw1 at Mon Mar 24 11:23:10 IST 2003 - starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(1) ubuntu(1) ubuntu(1)Summary of lapw1para: ubuntuk=11user=0 wallclock=11 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w lapw2 -p -c(11:23:12) running LAPW2 in parallel mode ** LAPW2 crashed! 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2cpara -c lapw2.def failed stop error -- */ Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 /* -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130322/4fe2d2e1/attachment.htm
[Wien] error in lapw2 - parallel
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[Wien] error in lapw2 - parallel
My guess: Since this is such a short test calculation for a parallel run, the NFS might not have written all necessary files ?? Does the error occur in a sequential run ? or if you use only 2 parallel jobs ?? ls -als *errorwhich error files are not empty ?? cat *.error (without space !) On 03/22/2013 07:49 AM, Gavin Abo wrote: First, you entered the command incorrectly. There should be no space between the '*' and '.error'. However, your lapw2 error files still seem to be empty. Second, did you compile Wien2k with -traceback in the Compiler options line? If not, you need to add it, recompile, and run the scf again to try to get more information on why lapw2 crashed. On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Gavin raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error 2,'Cu.nsh','unknown','formatted',0 3,'Cu.in1', 'unknown','formatted',0 4,'Cu.inso', 'unknown','formatted',0 5,'Cu.in2', 'old','formatted',0 6,'Cu.output2','unknown','formatted',0 7,'Cu.vorb','unknown','formatted',0 8,'Cu.clmval','unknown','formatted',0 10,'./Cu.vector', 'unknown','unformatted',9000 11,'Cu.weight','unknown','formatted',0 13,'Cu.recprlist', 'unknown','unformatted',9000 14,'Cu.kgen','unknown','formatted',0 15,'Cu.tmp', 'unknown','unformatted',0 16,'Cu.qtl', 'unknown','formatted',0 17,'Cu.weightaver','unknown','formatted',0 18,'Cu.vsp', 'old','formatted',0 19,'Cu.vns', 'unknown','formatted',0 20,'Cu.struct', 'old','formatted',0 21,'Cu.scf2','unknown','formatted',0 22,'Cu.rotlm', 'unknown','formatted',0 23,'Cu.radwf', 'unknown','formatted',0 26,'Cu.weigh', 'unknown','unformatted',0 27,'Cu.weighdn', 'unknown','unformatted',0 29,'Cu.energydn','unknown','formatted',0 30,'Cu.energy', 'unknown','formatted',0 32,'Cu.qdmft', 'unknown','formatted',0 34,'Cu.oubwin', 'unknown','formatted',0 231,'Cu.dmftsym', 'unknown','formatted',0 cat: .error: No such file or directory raja at ubuntu://home/raja/work/Cu$ This is the error Raja On Fri, Mar 22, 2013 at 11:56 AM, Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu wrote: What is the error in lapw2? The following command in a terminal while in the case directory might give you more information on the cause of the error: cat lapw2*.error On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote: Dear developers and users, Greetings! Recently we installed recent Wien2k version with ubuntu OS in Dell server It is running without any problem. We have done the k-point parallelization.But it gives the following error in lapw2. we will be thankful to you if you can suggest how to overcome this regards raja start (Mon Mar 24 11:23:08 IST 2003) with lapw0 (40/99 to go) cycle 1(Mon Mar 24 11:23:08 IST 2003) (40/99 to go) lapw0 -p(11:23:08) starting parallel lapw0 at Mon Mar 24 11:23:08 IST 2003 .machine0 : processors running lapw0 in single mode 1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w lapw1 -p -c (11:23:10) starting parallel lapw1 at Mon Mar 24 11:23:10 IST 2003 - starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(1) ubuntu(1) ubuntu(1)Summary of lapw1para: ubuntu k=11user=0 wallclock=11 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w lapw2 -p -c (11:23:12) running LAPW2 in parallel mode ** LAPW2 crashed! 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2cpara -c lapw2.def failed stop error -- */ Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 /* ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] error in lapw2 - parallel
(CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 /* __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha --**--** -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130322/7e0d925a/attachment.htm
[Wien] error in lapw2 - parallel
You do not even have lapw2*.error files (which should exist and be empty). What happens if you run:x lapw2 -pin a terminal ?? On 03/22/2013 08:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Peter, Thanks for the response The error does not occur in sequential run we have 8 processor But I used only four I opened the following files All are empty dstart.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_2.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_3.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_4.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_5.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_6.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_7.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error With out parallel the job runs without any error Just now I tried to run Co2FeSi Again I got the same error Regards Raja On Fri, Mar 22, 2013 at 12:45 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: My guess: Since this is such a short test calculation for a parallel run, the NFS might not have written all necessary files ?? Does the error occur in a sequential run ? or if you use only 2 parallel jobs ?? ls -als *errorwhich error files are not empty ?? cat *.error (without space !) On 03/22/2013 07:49 AM, Gavin Abo wrote: First, you entered the command incorrectly. There should be no space between the '*' and '.error'. However, your lapw2 error files still seem to be empty. Second, did you compile Wien2k with -traceback in the Compiler options line? If not, you need to add it, recompile, and run the scf again to try to get more information on why lapw2 crashed. On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Gavin raja at ubuntu://home/raja/work/__Cu$ cat lapw2* .error 2,'Cu.nsh','unknown','formatted',0 3,'Cu.in1', 'unknown','formatted',0 4,'Cu.inso', 'unknown','formatted',0 5,'Cu.in2', 'old','formatted',0 6,'Cu.output2','unknown','__formatted',0 7,'Cu.vorb','unknown','__formatted',0 8,'Cu.clmval','unknown','__formatted',0 10,'./Cu.vector', 'unknown','unformatted',9000 11,'Cu.weight','unknown','formatted',0 13,'Cu.recprlist', 'unknown','unformatted',9000 14,'Cu.kgen','unknown','formatted',0 15,'Cu.tmp', 'unknown','unformatted',0 16,'Cu.qtl', 'unknown','formatted',0 17,'Cu.weightaver','unknown','__formatted',0 18,'Cu.vsp', 'old','formatted',0 19,'Cu.vns', 'unknown','formatted',0 20,'Cu.struct', 'old','formatted',0 21,'Cu.scf2','unknown','__formatted',0 22,'Cu.rotlm', 'unknown','formatted',0 23,'Cu.radwf', 'unknown','formatted',0 26,'Cu.weigh', 'unknown','unformatted',0 27,'Cu.weighdn', 'unknown','unformatted',0 29,'Cu.energydn','unknown','__formatted',0 30,'Cu.energy', 'unknown','formatted',0 32,'Cu.qdmft', 'unknown','formatted',0 34,'Cu.oubwin', 'unknown','formatted',0 231,'Cu.dmftsym', 'unknown','formatted',0 cat: .error: No such file or directory raja at ubuntu://home/raja/work/__Cu$ This is the error Raja On Fri, Mar 22, 2013 at 11:56 AM, Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu wrote: What is the error in lapw2? The following command in a terminal while in the case directory might give you more information on the cause of the error: cat lapw2*.error On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote: Dear developers and users, Greetings! Recently we installed recent Wien2k version with ubuntu OS in Dell server It is running without any problem. We have done the k-point parallelization.But it gives the following error in lapw2. we will be thankful to you if you can suggest how to overcome this regards
[Wien] error in lapw2 - parallel
at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130322/e34913f8/attachment-0001.htm
[Wien] error in lapw2 - parallel
Now you have an error message !! What is about ls-als *error and their contant ? cat *.scf1 are there eigenvalues printed ??? cat *.in2 how does this file look like ? On 03/22/2013 08:43 AM, Mathrubutham Rajagopalan wrote: Dear Dr Peter This is the error message raja at ubuntu://home/raja/work/Cu$ x lapw2 -p running LAPW2 in parallel mode FERMI - Error cp: cannot stat `.in.tmp': No such file or directory ** LAPW2 crashed! 0.0u 0.0s 0:00.10 40.0% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2para lapw2.def failed raja at ubuntu://home/raja/work/Cu$ Raja On Fri, Mar 22, 2013 at 1:10 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: You do not even have lapw2*.error files (which should exist and be empty). What happens if you run:x lapw2 -pin a terminal ?? On 03/22/2013 08:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Peter, Thanks for the response The error does not occur in sequential run we have 8 processor But I used only four I opened the following files All are empty dstart.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_2.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_3.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_4.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_5.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_6.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_7.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error With out parallel the job runs without any error Just now I tried to run Co2FeSi Again I got the same error Regards Raja On Fri, Mar 22, 2013 at 12:45 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.__tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: My guess: Since this is such a short test calculation for a parallel run, the NFS might not have written all necessary files ?? Does the error occur in a sequential run ? or if you use only 2 parallel jobs ?? ls -als *errorwhich error files are not empty ?? cat *.error (without space !) On 03/22/2013 07:49 AM, Gavin Abo wrote: First, you entered the command incorrectly. There should be no space between the '*' and '.error'. However, your lapw2 error files still seem to be empty. Second, did you compile Wien2k with -traceback in the Compiler options line? If not, you need to add it, recompile, and run the scf again to try to get more information on why lapw2 crashed. On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Gavin raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error 2,'Cu.nsh','unknown','formatted',0 3,'Cu.in1', 'unknown','formatted',0 4,'Cu.inso', 'unknown','formatted',0 5,'Cu.in2', 'old','formatted',0 6,'Cu.output2','unknown','formatted',0 7,'Cu.vorb','unknown','formatted',0 8,'Cu.clmval','unknown','formatted',0 10,'./Cu.vector', 'unknown','unformatted',9000 11,'Cu.weight','unknown','formatted',0 13,'Cu.recprlist', 'unknown','unformatted',9000 14,'Cu.kgen','unknown','formatted',0 15,'Cu.tmp', 'unknown','unformatted',0 16,'Cu.qtl', 'unknown','formatted',0 17,'Cu.weightaver','unknown','formatted',0 18,'Cu.vsp', 'old','formatted',0 19,'Cu.vns', 'unknown','formatted',0 20,'Cu.struct', 'old','formatted',0 21,'Cu.scf2','unknown','formatted',0 22,'Cu.rotlm', 'unknown','formatted',0 23,'Cu.radwf', 'unknown','formatted',0 26,'Cu.weigh', 'unknown','unformatted',0 27,'Cu.weighdn', 'unknown','unformatted',0
[Wien] error in lapw2 - parallel
Your first post has: lapw2 -p -c (11:23:12) running I think you should have ran x lapw2 -p -c for a complex calculation On 3/22/2013 1:50 AM, Peter Blaha wrote: Now you have an error message !! What is about ls-als *error and their contant ? cat *.scf1 are there eigenvalues printed ??? cat *.in2 how does this file look like ? On 03/22/2013 08:43 AM, Mathrubutham Rajagopalan wrote: Dear Dr Peter This is the error message raja at ubuntu://home/raja/work/Cu$ x lapw2 -p running LAPW2 in parallel mode FERMI - Error cp: cannot stat `.in.tmp': No such file or directory ** LAPW2 crashed! 0.0u 0.0s 0:00.10 40.0% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2para lapw2.def failed raja at ubuntu://home/raja/work/Cu$ Raja On Fri, Mar 22, 2013 at 1:10 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: You do not even have lapw2*.error files (which should exist and be empty). What happens if you run:x lapw2 -pin a terminal ?? On 03/22/2013 08:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Peter, Thanks for the response The error does not occur in sequential run we have 8 processor But I used only four I opened the following files All are empty dstart.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_2.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_3.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_4.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_5.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_6.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_7.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error With out parallel the job runs without any error Just now I tried to run Co2FeSi Again I got the same error Regards Raja On Fri, Mar 22, 2013 at 12:45 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.__tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: My guess: Since this is such a short test calculation for a parallel run, the NFS might not have written all necessary files ?? Does the error occur in a sequential run ? or if you use only 2 parallel jobs ?? ls -als *errorwhich error files are not empty ?? cat *.error (without space !) On 03/22/2013 07:49 AM, Gavin Abo wrote: First, you entered the command incorrectly. There should be no space between the '*' and '.error'. However, your lapw2 error files still seem to be empty. Second, did you compile Wien2k with -traceback in the Compiler options line? If not, you need to add it, recompile, and run the scf again to try to get more information on why lapw2 crashed. On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Gavin raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error 2,'Cu.nsh','unknown','formatted',0 3,'Cu.in1', 'unknown','formatted',0 4,'Cu.inso', 'unknown','formatted',0 5,'Cu.in2', 'old','formatted',0 6,'Cu.output2','unknown','formatted',0 7,'Cu.vorb','unknown','formatted',0 8,'Cu.clmval','unknown','formatted',0 10,'./Cu.vector', 'unknown','unformatted',9000 11,'Cu.weight','unknown','formatted',0 13,'Cu.recprlist', 'unknown','unformatted',9000 14,'Cu.kgen', 'unknown','formatted',0 15,'Cu.tmp', 'unknown','unformatted',0 16,'Cu.qtl', 'unknown','formatted',0 17,'Cu.weightaver','unknown','formatted',0 18,'Cu.vsp', 'old','formatted',0 19,'Cu.vns', 'unknown','formatted',0 20,'Cu.struct', 'old', 'formatted',0 21,'Cu.scf2','unknown','formatted',0 22,'Cu.rotlm', 'unknown', 'formatted',0 23,'Cu.radwf', 'unknown', 'formatted',0 26,'Cu.weigh',
[Wien] error in lapw2 - parallel
Not really. The-c switch is not mandatory and will be added automatically if inversion is not present in newer wien2k versions. On 03/22/2013 08:54 AM, Gavin Abo wrote: Your first post has: lapw2 -p -c (11:23:12) running I think you should have ran x lapw2 -p -c for a complex calculation On 3/22/2013 1:50 AM, Peter Blaha wrote: Now you have an error message !! What is about ls-als *error and their contant ? cat *.scf1 are there eigenvalues printed ??? cat *.in2 how does this file look like ? On 03/22/2013 08:43 AM, Mathrubutham Rajagopalan wrote: Dear Dr Peter This is the error message raja at ubuntu://home/raja/work/Cu$ x lapw2 -p running LAPW2 in parallel mode FERMI - Error cp: cannot stat `.in.tmp': No such file or directory ** LAPW2 crashed! 0.0u 0.0s 0:00.10 40.0% 0+0k 0+184io 0pf+0w error: command /home/raja/wien2k/lapw2para lapw2.def failed raja at ubuntu://home/raja/work/Cu$ Raja On Fri, Mar 22, 2013 at 1:10 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: You do not even have lapw2*.error files (which should exist and be empty). What happens if you run:x lapw2 -pin a terminal ?? On 03/22/2013 08:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Peter, Thanks for the response The error does not occur in sequential run we have 8 processor But I used only four I opened the following files All are empty dstart.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_2.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_3.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_4.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_5.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_6.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_7.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error With out parallel the job runs without any error Just now I tried to run Co2FeSi Again I got the same error Regards Raja On Fri, Mar 22, 2013 at 12:45 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.__tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: My guess: Since this is such a short test calculation for a parallel run, the NFS might not have written all necessary files ?? Does the error occur in a sequential run ? or if you use only 2 parallel jobs ?? ls -als *errorwhich error files are not empty ?? cat *.error (without space !) On 03/22/2013 07:49 AM, Gavin Abo wrote: First, you entered the command incorrectly. There should be no space between the '*' and '.error'. However, your lapw2 error files still seem to be empty. Second, did you compile Wien2k with -traceback in the Compiler options line? If not, you need to add it, recompile, and run the scf again to try to get more information on why lapw2 crashed. On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote: Dear Dr Gavin raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error 2,'Cu.nsh','unknown','formatted',0 3,'Cu.in1', 'unknown','formatted',0 4,'Cu.inso', 'unknown','formatted',0 5,'Cu.in2', 'old','formatted',0 6,'Cu.output2','unknown','formatted',0 7,'Cu.vorb','unknown','formatted',0 8,'Cu.clmval','unknown','formatted',0 10,'./Cu.vector', 'unknown','unformatted',9000 11,'Cu.weight','unknown','formatted',0 13,'Cu.recprlist', 'unknown','unformatted',9000 14,'Cu.kgen', 'unknown','formatted',0 15,'Cu.tmp', 'unknown','unformatted',0 16,'Cu.qtl', 'unknown','formatted',0 17,'Cu.weightaver','unknown','formatted',0 18,'Cu.vsp', 'old','formatted',0 19,'Cu.vns', 'unknown','formatted',0 20,'Cu.struct', 'old', 'formatted',0 21,'Cu.scf2','unknown','formatted',0
[Wien] error in lapw2 - parallel
22.03.2013 11:43, Mathrubutham Rajagopalan ?: lapw1 -p -c (11:23:10) starting parallel lapw1 at Mon Mar 24 11:23:10 IST 2003 4 number_of_parallel_jobs ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(1) ubuntu(1) ubuntu(1)Summary of lapw1para: ubuntu k=11user=0 wallclock=11 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w lapw2 -p -c (11:23:12) running LAPW2 in parallel mode ** LAPW2 crashed! 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w 1. In spite of zero error files after lapw1 it looks like it was not working: 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w There is no a sign of processors' work. Look attentively at the output of lapw1 *.scf1 and *.output1 Are they o'k? It looks like the job stopped in lapw1para, without actually making lapw1. Check the file in directory /home/raja/wien2k/ parallel_options I think in your case there should be like: setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 2. You have some remnants of previous iterations: 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error Make a fresh directory and do one cycle in it. 3. Make in terminal the commands by hand and send us the output x lapw0 x lapw1 -c -p x lapw2 -c -p Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: lyu at ftiudm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ --
[Wien] error in lapw2 - parallel
The order of your actions should be another: 1. Make a fresh directory. 2. Make in terminal the commands by hand x lapw0 x lapw1 -c -p x lapw2 -c -p and send us the output in terminal and error files if nonzero 3. Check the output of lapw1: *.scf1 and *.output1 Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: lyu at ftiudm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ --
[Wien] error in lapw2 - parallel
Hello Dear This is the output in terminal after lapw2 raja at ubuntu://home/raja/work/Cu$ x lapw2 -c -p running LAPW2 in parallel mode FERMI - Error cp: cannot stat `.in.tmp': No such file or directory ** LAPW2 crashed! 0.0u 0.0s 0:00.11 45.4% 0+0k 96+184io 9pf+0w error: command /home/raja/wien2k/lapw2cpara -c lapw2.def failed raja at ubuntu://home/raja/work/Cu$ ls -x There is no scf1 and output1 files after running lapw1 Regards Raja On Fri, Mar 22, 2013 at 2:48 PM, Lyudmila Dobysheva lyuka17 at mail.ru wrote: The order of your actions should be another: 1. Make a fresh directory. 2. Make in terminal the commands by hand x lapw0 x lapw1 -c -p x lapw2 -c -p and send us the output in terminal and error files if nonzero 3. Check the output of lapw1: *.scf1 and *.output1 Best wishes Lyudmila Dobysheva --**--**-- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA --**--**-- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: lyu at ftiudm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/**view/25/103/lang,english/http://fti.udm.ru/content/view/25/103/lang,english/ --**--**-- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130322/1fe20fee/attachment.htm
[Wien] error in lapw2 - parallel
I am waiting for your reply Raja Sent from my iPad On Mar 22, 2013, at 5:21 AM, Lyudmila Dobysheva lyuka17 at mail.ru wrote: The order of your actions should be another: 1. Make a fresh directory. 2. Make in terminal the commands by hand x lapw0 x lapw1 -c -p x lapw2 -c -p and send us the output in terminal and error files if nonzero 3. Check the output of lapw1: *.scf1 and *.output1 Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: lyu at ftiudm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] error in lapw2 - parallel
I recommend checking for NaN's in your Cu.scf0 file. This behaviour looks similar to what I've seen before in some cases when using the broken FFT library in the early 12.1 release. It can be fixed for the serial mode lapw0 by adding -DFFTW3 or -DFFTW2 to FOPT and linking to an fftw in R_LIBS. -- Eamon McDermott, M.Sc. Institute of Materials Chemistry, TU Wien eamon.mcdermott at tuwien.ac.at Office: +43 (1) 58801-165304 Scheduling: http://doodle.com/eamon.mcdermott On Fri, 2013-03-22 at 08:41 -0400, Mathrubutham Rajagopalan wrote: I am waiting for your reply Raja Sent from my iPad On Mar 22, 2013, at 5:21 AM, Lyudmila Dobysheva lyuka17 at mail.ru wrote: The order of your actions should be another: 1. Make a fresh directory. 2. Make in terminal the commands by hand x lapw0 x lapw1 -c -p x lapw2 -c -p and send us the output in terminal and error files if nonzero 3. Check the output of lapw1: *.scf1 and *.output1 Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: lyu at ftiudm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] SCF crash, XLF IBM
Dear Prof. Blaha, Marks and WIEN2k community, First of all, I would like to thank your comments on my IBM/XLF problem. About the suggestion given by Prof. Blaha, people from RES believe that the problem is in the writing of case.energy (number of lines, ...) and not in the reading. Could you please indicate who writes case.energy ? About the changes made in the code (asked by Prof. Marks), they sent me some information: === SRC_lapw0: lapw0.F *line 256: line break inside a string, solution: if ((alphax .lt. 0d0) .or. (alphax .gt. 1d0)) stop 'error in case.inhf: the fraction of HF exchange should be between 0 and 1' *several lines: comparison among logical values .neq. and .eq. changed by .neqv. and .eqv. vx_screened.f: * line 47: .eqv. SRC_lapw1: inilpw.f *line 229: comment with # changed by ! SRC_hf: calc_exhf.f several lines : line break inside a format: solution: write(6,'(valence-valence HF exchange energy in sphere ,i4, (mult=,i4,) = ,f22.8, Ry)') calc_exhfvv_tmp_.F line 138.40: 1512-050 (W) Field separator is missing, in literal FMT specifier, after edit descriptor . A comma is assumed. WE DO NOT UNDERSTAND THIS ASSUMPTION * line 269: changed igv = (/ 1:ng /) by igv = (/ (i,i=1,ng) /) * line 272: changed igv = (/ 1:(igs-1),(igs+1):ng /) by igv = (/ (i,i=1,igs-1),(i,i=igs+1,ng) /) calc_h.F: * line 290: indexb(1:nbf,1) = (/1:nbf/) by indexb(1:nbf,1) = (/ (i,i=1,nbf) /) * line 421: the same * line 424: again * problems with line break () in many lines (1037,1038,1039, 1053, 1054, 1055) calc_rhovalvxsl.F * line breaks * line 25: r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/1:nr/))-1d0)) by r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (i,i=1,nr) /))-1d0)) calc_ucuchucuc.f line 33: r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0) calc_uu.f line 23: r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (i,i=1,nr) /))-1d0)) calc_uuchucu.f line 33: r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0)) calc_uuchucuh.f line 35: r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0)) calc_uuguu.f line 33 r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0)) calc_uuguuh.f line 35: the same calc_uui.f line 33: the same calc_uuih.f. line 35: the same calc_uvxslug.f And it goes on repeating these kinds of problems !!! === Now, they are compiling WIEN2k with lower optimization flags. Let's see if anything changes. All the best, Luis -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130322/e0f93f8f/attachment.htm
[Wien] SCF crash, XLF IBM
Thank's. As far as I can see, all these problems have been reported before and I'll try to fix all of them (most of them are fixed in my source already, but as I do not have xlf, ) On 03/22/2013 02:41 PM, Luis Ogando wrote: Dear Prof. Blaha, Marks and WIEN2k community, First of all, I would like to thank your comments on my IBM/XLF problem. About the suggestion given by Prof. Blaha, people from RES believe that the problem is in the writing of case.energy (number of lines, ...) and not in the reading. Could you please indicate who writes case.energy ? About the changes made in the code (asked by Prof. Marks), they sent me some information: === SRC_lapw0: lapw0.F *line 256: line break inside a string, solution: if ((alphax .lt. 0d0) .or. (alphax .gt. 1d0)) stop 'error in case.inhf: the fraction of HF exchange should be between 0 and 1' *several lines: comparison among logical values .neq. and .eq. changed by .neqv. and .eqv. vx_screened.f: * line 47: .eqv. SRC_lapw1: inilpw.f *line 229: comment with # changed by ! SRC_hf: calc_exhf.f several lines : line break inside a format: solution: write(6,'(valence-valence HF exchange energy in sphere ,i4, (mult=,i4,) = ,f22.8, Ry)') calc_exhfvv_tmp_.F line 138.40: 1512-050 (W) Field separator is missing, in literal FMT specifier, after edit descriptor . A comma is assumed. WE DO NOT UNDERSTAND THIS ASSUMPTION * line 269: changed igv = (/ 1:ng /) by igv = (/ (i,i=1,ng) /) * line 272: changed igv = (/ 1:(igs-1),(igs+1):ng /) by igv = (/ (i,i=1,igs-1),(i,i=igs+1,ng) /) calc_h.F: * line 290: indexb(1:nbf,1) = (/1:nbf/) by indexb(1:nbf,1) = (/ (i,i=1,nbf) /) * line 421: the same * line 424: again * problems with line break () in many lines (1037,1038,1039, 1053, 1054, 1055) calc_rhovalvxsl.F * line breaks * line 25: r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/1:nr/))-1d0)) by r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (i,i=1,nr) /))-1d0)) calc_ucuchucuc.f line 33: r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0) calc_uu.f line 23: r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (i,i=1,nr) /))-1d0)) calc_uuchucu.f line 33: r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0)) calc_uuchucuh.f line 35: r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0)) calc_uuguu.f line 33 r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0)) calc_uuguuh.f line 35: the same calc_uui.f line 33: the same calc_uuih.f. line 35: the same calc_uvxslug.f And it goes on repeating these kinds of problems !!! === Now, they are compiling WIEN2k with lower optimization flags. Let's see if anything changes. All the best, Luis ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] SCF crash, XLF IBM
Peter may want to know the full list (his email crossed as I composed this); if there is anything on the mixer or mini please send those to me. One thing as I have been working with someone else who also has aix. The essl library has some routines with the same names as those in lapack but different arguments. For certain parts of the mixer do not work if they are linked against essl first, so compilation options need to have (if essl is used) -llapack and -lessl so lapack is searched first. They probably already know this. On Fri, Mar 22, 2013 at 8:41 AM, Luis Ogando lcodacal at gmail.com wrote: Dear Prof. Blaha, Marks and WIEN2k community, First of all, I would like to thank your comments on my IBM/XLF problem. About the suggestion given by Prof. Blaha, people from RES believe that the problem is in the writing of case.energy (number of lines, ...) and not in the reading. Could you please indicate who writes case.energy ? About the changes made in the code (asked by Prof. Marks), they sent me some information: === SRC_lapw0: lapw0.F *line 256: line break inside a string, solution: if ((alphax .lt. 0d0) .or. (alphax .gt. 1d0)) stop 'error in case.inhf: the fraction of HF exchange should be between 0 and 1' *several lines: comparison among logical values .neq. and .eq. changed by .neqv. and .eqv. vx_screened.f: * line 47: .eqv. SRC_lapw1: inilpw.f *line 229: comment with # changed by ! SRC_hf: calc_exhf.f several lines : line break inside a format: solution: write(6,'(valence-valence HF exchange energy in sphere ,i4, (mult=,i4,) = ,f22.8, Ry)') calc_exhfvv_tmp_.F line 138.40: 1512-050 (W) Field separator is missing, in literal FMT specifier, after edit descriptor . A comma is assumed. WE DO NOT UNDERSTAND THIS ASSUMPTION * line 269: changed igv = (/ 1:ng /) by igv = (/ (i,i=1,ng) /) * line 272: changed igv = (/ 1:(igs-1),(igs+1):ng /) by igv = (/ (i,i=1,igs-1),(i,i=igs+1,ng) /) calc_h.F: * line 290: indexb(1:nbf,1) = (/1:nbf/) by indexb(1:nbf,1) = (/ (i,i=1,nbf) /) * line 421: the same * line 424: again * problems with line break () in many lines (1037,1038,1039, 1053, 1054, 1055) calc_rhovalvxsl.F * line breaks * line 25: r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/1:nr/))-1d0)) by r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (i,i=1,nr) /))-1d0)) calc_ucuchucuc.f line 33: r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0) calc_uu.f line 23: r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (i,i=1,nr) /))-1d0)) calc_uuchucu.f line 33: r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0)) calc_uuchucuh.f line 35: r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0)) calc_uuguu.f line 33 r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/ (j,j=1,nr) /))-1d0)) calc_uuguuh.f line 35: the same calc_uui.f line 33: the same calc_uuih.f. line 35: the same calc_uvxslug.f And it goes on repeating these kinds of problems !!! === Now, they are compiling WIEN2k with lower optimization flags. Let's see if anything changes. All the best, Luis -- 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] error in lapw2 - parallel
22.03.2013 13:38, Mathrubutham Rajagopalan wrote: There is no scf1 and output1 files after running lapw1 This means that lapw1 already does not work. So, again, 1. Check the file in directory /home/raja/wien2k/ parallel_options there should be like: setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 Send us what is this file in your case 1. Make a fresh directory. 2. Make in terminal the commands by hand x lapw0 x lapw1 -c -p and send us the output in terminal and error files if nonzero 3.Look at output of lapw0, error file of lapw0 and send us if it is under question. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: lyu at ftiudm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ --
