[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
Dear Sir, Thank you for the help. The addition of ecutrho=`echo $ecut*8 | bc -l`; solved my problem. pw.x is working smoothly now. Regards, On Tue, Jul 15, 2014 at 4:54 PM, Tone Kokalj wrote: > On Tue, 2014-07-15 at 15:22 +0530, siddheshwar chopra wrote: > > Dear Sir, > > > > the script is working perfectly fine now. I had to just change > > "ecutrho" to "$ecutrho". > > > > So now it becomes $ecutrho= $ecut*8 > > This seems rather awkward and it should definitely fail! > > If the variable ecutrho is not defined, the shell will expand the > "$ecutrho= $ecut*8" into "= value*8", where the "value" is the value of > $ecut variable. Check your generated input file! > > As mentioned by others, the script must be written in such a manner that > the expression $ecut*8 gets evaluated, which can be either achieved by > > ecutrho=$[$ecut*8] (for bash only) > > or > > ecutrho=`echo $ecut*8| bc -l` (for general Bourne shell) > > > Regards, > > -- > Anton Kokalj > J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia > (tel: +386-1-477-3523 // fax:+386-1-477-3822) > > Please, if possible, avoid sending me Word or PowerPoint attachments. > See: http://www.gnu.org/philosophy/no-word-attachments.html > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140717/51cfd5e9/attachment.html
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
Dear Sir, the script is working perfectly fine now. I had to just change "ecutrho" to "$ecutrho". So now it becomes $ecutrho= $ecut*8 Regards, On Tue, Jul 15, 2014 at 2:39 PM, Lorenzo Paulatto < lorenzo.paulatto at impmc.upmc.fr> wrote: > On 07/15/2014 10:15 AM, Giovanni Cantele wrote: > > the shell script is not able to make mathematical operations, so if you > write > ecutrho=$ecut*8 > > > > Actually, the bash shell can do some integer arithmetic. This would work: > ecutrho = $[$ecut*8] > > hth > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > +33 (0)1 44 275 084 / skype: paulatzhttp://www.impmc.upmc.fr/~paulatto/ > 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140715/19316615/attachment.html
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
You just need to set ecutrho = 160. I can run your input with this correction smoothly on my machine. On Tue, 15 Jul 2014 11:00:39 +0530, siddheshwar chopra wrote: > Dear Dr. Giovanni Pizzi, > I re ran the i/p file.. i corrected the ecutrho value. But unfortunately > the same error persists. Please find attached the i/p, o/p and crash files. > I have tried running it from a script and also directly from terminal using > "mpirun -n 3 pw.x -i graphene.scf20.in" . > > Regards, > > > On Mon, Jul 14, 2014 at 9:39 PM, Giovanni Pizzi > wrote: > >> Dear Siddheshwar, >> it is quite improbable that this error did not occur in your first run. >> You must have changed something between the two runs (and probably >> forgotten about it). >> >> In any case, in the input file you wrote 'ecutrho=' but did not specify >> any value. This for sure is (one of the possible) causes of the error. >> >> Best, >> Giovanni >> >> >> >> On 07/14/2014 02:01 PM, siddheshwar chopra wrote: >> >> Dear Users, >> I ran the pw.x successfully using 4 processors. But again when I am >> running the same i/p file, I am getting this error: >> >> >> %% >> Error in routine read_namelists (5010): >> reading namelist system >> >> %% >> >> stopping ... >> >> >> === >> = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES >> = EXIT CODE: 1 >> = CLEANING UP REMAINING PROCESSES >> = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES >> >> === >> >> Please tell me how to resolve this issue. >> >> Regards, >> >> -- >> *Dr. Siddheshwar chopra,* >> >> >> *M.Sc., Ph.D (Physics) Assistant Professor (Physics), * >> *Amity University, Noida, India.* >> >> >> >> ___ >> Pw_forum mailing >> listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> -- >> Giovanni Pizzi >> Post-doctoral Research Scientist >> EPFL STI IMX THEOS >> MXC 340 (B?timent MXC) >> Station 12 >> CH-1015 Lausanne (Switzerland) >> Phone: +41 21 69 31124 >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> -- PostDoc Department of Physics, South University of Science and Technology of China
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
Dear Sir, Thats a useful information provided by you. I am actually not confident about shell script writing. Could you please provide some simple and useful scripts which would do a lot of help? For now my script is working well for changes in ecut and k points. Sir, I need to know one important thing from you.. While searching for convergence point, we change many parameters like ecut, k-point grid, vacuum etc. Sir how do I go about searching this convergence point? I mean I am right now running program for variable ecut. After getting the least total energy for a corresponding ecut value; SHOULD I USE THIS ECUT VALUE FIXED FOR FURTHER CONVERGENCE TESTS like k-points? After this test then should I use both ecut and k-point for third variation? Is this the right process? Could you list the most important parameters for convergence? I am right now running QE on my laptop with i3 2.2 GHz processor. It has 2x2 cores. I really want to get an estimate into the CPU times needed for scf run, phonon, band structure and transmission runs. Regards, On Tue, Jul 15, 2014 at 1:45 PM, Giovanni Cantele < giovanni.cantele at spin.cnr.it> wrote: > the shell script is not able to make mathematical operations, so if you > write > ecutrho=$ecut*8 > then it just replaces $ecut with current value, whereas the input file > should contain something like > ecutrho=180 > (so no mathematical operations, just value!). > > You must use mathematical commands, like bc : > > ecutrho=`echo $ecut*8 | bc -l` > > be careful with `, it is different from ' > > Giovanni > > > On 15 Jul 2014, at 09:45, siddheshwar chopra wrote: > > Dear Sir, > Yes I too had the same doubt that ecutrho syntax must be a problem. Thanks > for the help Sir. > Actually I am using a script file to run for different "ecutrho" values. > > ecutrho=$ecut*8; > and then ecutrho=$ecutrho inside > > Could you tell me what wrong I am doing here? > > Regards, > > > On Tue, Jul 15, 2014 at 11:47 AM, Paolo Giannozzi < > paolo.giannozzi at uniud.it> wrote: > >> Syntax "ecutrho=8*20" is not allowed in a namelist >> >> P. >> >> On Tue, 2014-07-15 at 11:00 +0530, siddheshwar chopra wrote: >> > Dear Dr. Giovanni Pizzi, >> > >> > I re ran the i/p file.. i corrected the ecutrho value. But >> > unfortunately the same error persists. Please find attached the i/p, >> > o/p and crash files. >> > >> > I have tried running it from a script and also directly from terminal >> > using "mpirun -n 3 pw.x -i graphene.scf20.in" . >> > >> > >> > Regards, >> > >> > >> > >> > On Mon, Jul 14, 2014 at 9:39 PM, Giovanni Pizzi >> > wrote: >> > Dear Siddheshwar, >> > it is quite improbable that this error did not occur in your >> > first run. You must have changed something between the two >> > runs (and probably forgotten about it). >> > >> > In any case, in the input file you wrote 'ecutrho=' but did >> > not specify any value. This for sure is (one of the possible) >> > causes of the error. >> > >> > Best, >> > Giovanni >> > >> > >> > >> > On 07/14/2014 02:01 PM, siddheshwar chopra wrote: >> > >> > > Dear Users, >> > > >> > > I ran the pw.x successfully using 4 processors. But again >> > > when I am running the same i/p file, I am getting this >> > > error: >> > > >> > > >> > > %% >> > > Error in routine read_namelists (5010): >> > > reading namelist system >> > > %%% >> > > %%% >> > > >> > > stopping ... >> > > >> > > >> === >> > > = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES >> > > = EXIT CODE: 1 >> > > = CLEANING UP REMAINING PROCESSES >> > > = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES >> > > >> === >> > > >> > > >> > > Please tell me how to resolve this issue. >> > > >> > > >> > > Regards, >> > > >> > > -- >> > > Dr. Siddheshwar chopra, >> > > M.Sc., Ph.D (Physics) >> > > Assistant Professor (Physics), >> > > >> > > Amity University, Noida, India. >> > > >> > > >> > > >> > > >> > > >> > > ___ >> > > Pw_forum mailing list >> > > Pw_forum at pwscf.org >> > > http://pwscf.org/mailman/listinfo/pw_forum >> > >> > >> > -- >> > Giovanni Pizzi >> > Post-doctoral Research Scientist >> > EPFL STI IMX THEOS >> > MXC 340 (B?timent MXC) >> > Station 12 >> >
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
On Tue, 2014-07-15 at 15:22 +0530, siddheshwar chopra wrote: > Dear Sir, > > the script is working perfectly fine now. I had to just change > "ecutrho" to "$ecutrho". > > So now it becomes $ecutrho= $ecut*8 This seems rather awkward and it should definitely fail! If the variable ecutrho is not defined, the shell will expand the "$ecutrho= $ecut*8" into "= value*8", where the "value" is the value of $ecut variable. Check your generated input file! As mentioned by others, the script must be written in such a manner that the expression $ecut*8 gets evaluated, which can be either achieved by ecutrho=$[$ecut*8] (for bash only) or ecutrho=`echo $ecut*8| bc -l` (for general Bourne shell) Regards, -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
Dear Sir, The problem is resolved. The problem was with my script.. In the script I had used "ecutrho=$ecut*8" It should be $ecutrho=$ecut*8 Thanks for pointing out my mistake. Regards, On Tue, Jul 15, 2014 at 1:15 PM, siddheshwar chopra wrote: > Dear Sir, > Yes I too had the same doubt that ecutrho syntax must be a problem. Thanks > for the help Sir. > Actually I am using a script file to run for different "ecutrho" values. > > ecutrho=$ecut*8; > and then ecutrho=$ecutrho inside > > Could you tell me what wrong I am doing here? > > Regards, > > > On Tue, Jul 15, 2014 at 11:47 AM, Paolo Giannozzi < > paolo.giannozzi at uniud.it> wrote: > >> Syntax "ecutrho=8*20" is not allowed in a namelist >> >> P. >> >> On Tue, 2014-07-15 at 11:00 +0530, siddheshwar chopra wrote: >> > Dear Dr. Giovanni Pizzi, >> > >> > I re ran the i/p file.. i corrected the ecutrho value. But >> > unfortunately the same error persists. Please find attached the i/p, >> > o/p and crash files. >> > >> > I have tried running it from a script and also directly from terminal >> > using "mpirun -n 3 pw.x -i graphene.scf20.in" . >> > >> > >> > Regards, >> > >> > >> > >> > On Mon, Jul 14, 2014 at 9:39 PM, Giovanni Pizzi >> > wrote: >> > Dear Siddheshwar, >> > it is quite improbable that this error did not occur in your >> > first run. You must have changed something between the two >> > runs (and probably forgotten about it). >> > >> > In any case, in the input file you wrote 'ecutrho=' but did >> > not specify any value. This for sure is (one of the possible) >> > causes of the error. >> > >> > Best, >> > Giovanni >> > >> > >> > >> > On 07/14/2014 02:01 PM, siddheshwar chopra wrote: >> > >> > > Dear Users, >> > > >> > > I ran the pw.x successfully using 4 processors. But again >> > > when I am running the same i/p file, I am getting this >> > > error: >> > > >> > > >> > > %% >> > > Error in routine read_namelists (5010): >> > > reading namelist system >> > > %%% >> > > %%% >> > > >> > > stopping ... >> > > >> > > >> === >> > > = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES >> > > = EXIT CODE: 1 >> > > = CLEANING UP REMAINING PROCESSES >> > > = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES >> > > >> === >> > > >> > > >> > > Please tell me how to resolve this issue. >> > > >> > > >> > > Regards, >> > > >> > > -- >> > > Dr. Siddheshwar chopra, >> > > M.Sc., Ph.D (Physics) >> > > Assistant Professor (Physics), >> > > >> > > Amity University, Noida, India. >> > > >> > > >> > > >> > > >> > > >> > > ___ >> > > Pw_forum mailing list >> > > Pw_forum at pwscf.org >> > > http://pwscf.org/mailman/listinfo/pw_forum >> > >> > >> > -- >> > Giovanni Pizzi >> > Post-doctoral Research Scientist >> > EPFL STI IMX THEOS >> > MXC 340 (B?timent MXC) >> > Station 12 >> > CH-1015 Lausanne (Switzerland) >> > Phone: +41 21 69 31124 >> > >> > ___ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> > >> > >> > >> > -- >> > Dr. Siddheshwar chopra, >> > M.Sc., Ph.D (Physics) >> > Assistant Professor (Physics), >> > >> > Amity University, Noida, India. >> > >> > >> > ___ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > *Dr. Siddheshwar chopra,* > > > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* > *Amity University, Noida, India.* > > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140715/6ba3601a/attachment.html
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
Dear Sir, Yes I too had the same doubt that ecutrho syntax must be a problem. Thanks for the help Sir. Actually I am using a script file to run for different "ecutrho" values. ecutrho=$ecut*8; and then ecutrho=$ecutrho inside Could you tell me what wrong I am doing here? Regards, On Tue, Jul 15, 2014 at 11:47 AM, Paolo Giannozzi wrote: > Syntax "ecutrho=8*20" is not allowed in a namelist > > P. > > On Tue, 2014-07-15 at 11:00 +0530, siddheshwar chopra wrote: > > Dear Dr. Giovanni Pizzi, > > > > I re ran the i/p file.. i corrected the ecutrho value. But > > unfortunately the same error persists. Please find attached the i/p, > > o/p and crash files. > > > > I have tried running it from a script and also directly from terminal > > using "mpirun -n 3 pw.x -i graphene.scf20.in" . > > > > > > Regards, > > > > > > > > On Mon, Jul 14, 2014 at 9:39 PM, Giovanni Pizzi > > wrote: > > Dear Siddheshwar, > > it is quite improbable that this error did not occur in your > > first run. You must have changed something between the two > > runs (and probably forgotten about it). > > > > In any case, in the input file you wrote 'ecutrho=' but did > > not specify any value. This for sure is (one of the possible) > > causes of the error. > > > > Best, > > Giovanni > > > > > > > > On 07/14/2014 02:01 PM, siddheshwar chopra wrote: > > > > > Dear Users, > > > > > > I ran the pw.x successfully using 4 processors. But again > > > when I am running the same i/p file, I am getting this > > > error: > > > > > > > > > %% > > > Error in routine read_namelists (5010): > > > reading namelist system > > > %%% > > > %%% > > > > > > stopping ... > > > > > > > === > > > = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES > > > = EXIT CODE: 1 > > > = CLEANING UP REMAINING PROCESSES > > > = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES > > > > === > > > > > > > > > Please tell me how to resolve this issue. > > > > > > > > > Regards, > > > > > > -- > > > Dr. Siddheshwar chopra, > > > M.Sc., Ph.D (Physics) > > > Assistant Professor (Physics), > > > > > > Amity University, Noida, India. > > > > > > > > > > > > > > > > > > ___ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > -- > > Giovanni Pizzi > > Post-doctoral Research Scientist > > EPFL STI IMX THEOS > > MXC 340 (B?timent MXC) > > Station 12 > > CH-1015 Lausanne (Switzerland) > > Phone: +41 21 69 31124 > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > -- > > Dr. Siddheshwar chopra, > > M.Sc., Ph.D (Physics) > > Assistant Professor (Physics), > > > > Amity University, Noida, India. > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140715/c22bb781/attachment.html
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
On 07/15/2014 10:15 AM, Giovanni Cantele wrote: > the shell script is not able to make mathematical operations, so if > you write > ecutrho=$ecut*8 Actually, the bash shell can do some integer arithmetic. This would work: ecutrho = $[$ecut*8] hth -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140715/5427c224/attachment.html
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
the shell script is not able to make mathematical operations, so if you write ecutrho=$ecut*8 then it just replaces $ecut with current value, whereas the input file should contain something like ecutrho=180 (so no mathematical operations, just value!). You must use mathematical commands, like bc : ecutrho=`echo $ecut*8 | bc -l` be careful with `, it is different from ? Giovanni On 15 Jul 2014, at 09:45, siddheshwar chopra wrote: > Dear Sir, > Yes I too had the same doubt that ecutrho syntax must be a problem. Thanks > for the help Sir. > Actually I am using a script file to run for different "ecutrho" values. > > ecutrho=$ecut*8; > and then ecutrho=$ecutrho inside > > Could you tell me what wrong I am doing here? > > Regards, > > > On Tue, Jul 15, 2014 at 11:47 AM, Paolo Giannozzi uniud.it> wrote: > Syntax "ecutrho=8*20" is not allowed in a namelist > > P. > > On Tue, 2014-07-15 at 11:00 +0530, siddheshwar chopra wrote: > > Dear Dr. Giovanni Pizzi, > > > > I re ran the i/p file.. i corrected the ecutrho value. But > > unfortunately the same error persists. Please find attached the i/p, > > o/p and crash files. > > > > I have tried running it from a script and also directly from terminal > > using "mpirun -n 3 pw.x -i graphene.scf20.in" . > > > > > > Regards, > > > > > > > > On Mon, Jul 14, 2014 at 9:39 PM, Giovanni Pizzi > > wrote: > > Dear Siddheshwar, > > it is quite improbable that this error did not occur in your > > first run. You must have changed something between the two > > runs (and probably forgotten about it). > > > > In any case, in the input file you wrote 'ecutrho=' but did > > not specify any value. This for sure is (one of the possible) > > causes of the error. > > > > Best, > > Giovanni > > > > > > > > On 07/14/2014 02:01 PM, siddheshwar chopra wrote: > > > > > Dear Users, > > > > > > I ran the pw.x successfully using 4 processors. But again > > > when I am running the same i/p file, I am getting this > > > error: > > > > > > > > > %% > > > Error in routine read_namelists (5010): > > > reading namelist system > > > %%% > > > %%% > > > > > > stopping ... > > > > > > > > === > > > = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES > > > = EXIT CODE: 1 > > > = CLEANING UP REMAINING PROCESSES > > > = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES > > > > > === > > > > > > > > > Please tell me how to resolve this issue. > > > > > > > > > Regards, > > > > > > -- > > > Dr. Siddheshwar chopra, > > > M.Sc., Ph.D (Physics) > > > Assistant Professor (Physics), > > > > > > Amity University, Noida, India. > > > > > > > > > > > > > > > > > > ___ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > -- > > Giovanni Pizzi > > Post-doctoral Research Scientist > > EPFL STI IMX THEOS > > MXC 340 (B?timent MXC) > > Station 12 > > CH-1015 Lausanne (Switzerland) > > Phone: +41 21 69 31124 > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > -- > > Dr. Siddheshwar chopra, > > M.Sc., Ph.D (Physics) > > Assistant Professor (Physics), > > > > Amity University, Noida, India. > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Dr. Siddheshwar chopra, > M.Sc., Ph.D (Physics) > Assistant Professor (Physics), > Amity University, Noida, India. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cantele at spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID:
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
Syntax "ecutrho=8*20" is not allowed in a namelist P. On Tue, 2014-07-15 at 11:00 +0530, siddheshwar chopra wrote: > Dear Dr. Giovanni Pizzi, > > I re ran the i/p file.. i corrected the ecutrho value. But > unfortunately the same error persists. Please find attached the i/p, > o/p and crash files. > > I have tried running it from a script and also directly from terminal > using "mpirun -n 3 pw.x -i graphene.scf20.in" . > > > Regards, > > > > On Mon, Jul 14, 2014 at 9:39 PM, Giovanni Pizzi > wrote: > Dear Siddheshwar, > it is quite improbable that this error did not occur in your > first run. You must have changed something between the two > runs (and probably forgotten about it). > > In any case, in the input file you wrote 'ecutrho=' but did > not specify any value. This for sure is (one of the possible) > causes of the error. > > Best, > Giovanni > > > > On 07/14/2014 02:01 PM, siddheshwar chopra wrote: > > > Dear Users, > > > > I ran the pw.x successfully using 4 processors. But again > > when I am running the same i/p file, I am getting this > > error: > > > > > > %% > > Error in routine read_namelists (5010): > > reading namelist system > > %%% > > %%% > > > > stopping ... > > > > > === > > = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES > > = EXIT CODE: 1 > > = CLEANING UP REMAINING PROCESSES > > = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES > > > === > > > > > > Please tell me how to resolve this issue. > > > > > > Regards, > > > > -- > > Dr. Siddheshwar chopra, > > M.Sc., Ph.D (Physics) > > Assistant Professor (Physics), > > > > Amity University, Noida, India. > > > > > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > -- > Giovanni Pizzi > Post-doctoral Research Scientist > EPFL STI IMX THEOS > MXC 340 (B?timent MXC) > Station 12 > CH-1015 Lausanne (Switzerland) > Phone: +41 21 69 31124 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Dr. Siddheshwar chopra, > M.Sc., Ph.D (Physics) > Assistant Professor (Physics), > > Amity University, Noida, India. > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
Dear Siddheshwar, it is quite improbable that this error did not occur in your first run. You must have changed something between the two runs (and probably forgotten about it). In any case, in the input file you wrote 'ecutrho=' but did not specify any value. This for sure is (one of the possible) causes of the error. Best, Giovanni On 07/14/2014 02:01 PM, siddheshwar chopra wrote: > Dear Users, > I ran the pw.x successfully using 4 processors. But again when I am > running the same i/p file, I am getting this error: > > %% > Error in routine read_namelists (5010): > reading namelist system > > %% > > stopping ... > > === > = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES > = EXIT CODE: 1 > = CLEANING UP REMAINING PROCESSES > = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES > === > > Please tell me how to resolve this issue. > > Regards, > > -- > *Dr. Siddheshwar chopra,* > /M.Sc., Ph.D (Physics) > Assistant Professor (Physics), > / > /Amity University, Noida, India.// > / > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140714/27594e49/attachment.html
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
Dear Users, I ran the pw.x successfully using 4 processors. But again when I am running the same i/p file, I am getting this error: %% Error in routine read_namelists (5010): reading namelist system %% stopping ... === = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = EXIT CODE: 1 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES === Please tell me how to resolve this issue. Regards, -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140714/b7f14135/attachment.html -- next part -- A non-text attachment was scrubbed... Name: graphene.scf20.in Type: application/octet-stream Size: 3676 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140714/b7f14135/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: graphene.scf20.out Type: application/octet-stream Size: 71353 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140714/b7f14135/attachment-0001.obj
[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..
Hi The file graphene.scf20.out is not showing any error message. On Mon, Jul 14, 2014 at 5:01 AM, siddheshwar chopra wrote: > Dear Users, > I ran the pw.x successfully using 4 processors. But again when I am > running the same i/p file, I am getting this error: > > > %% > Error in routine read_namelists (5010): > reading namelist system > > > %% > > stopping ... > > > === > = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES > = EXIT CODE: 1 > = CLEANING UP REMAINING PROCESSES > = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES > > === > > Please tell me how to resolve this issue. > > Regards, > > -- > *Dr. Siddheshwar chopra,* > > > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* > *Amity University, Noida, India.* > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- With Best Regards, Dr. Sanjeev Kumar Gupta Fulbright Post-Doctoral Scholar Dept. of Physics Michigan Technological University 1400 Townsend Drive, Houghton MI 49931, USA -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140714/8be72241/attachment.html
