[Pw_forum] espresso-5.0.2 error when testing modules
Again when I re-install espresso-5.0.2 and test again, some weird questions came again. 1. it is extremely strange that the process always say cannot open middle-produced files (e.g. .wfc .bar etc.) how does such things happened? 2. For PP/examples, still the same error: gamma_only case not implemented I don?t know its specific reasons. 3. For testfiles under PWCOND, there is one common error: task # 3 from gep_x : error #82 error on zggev really need your help thanks below are my files. 2014-04-14 19:08 GMT+08:00 ??? : > Hi,all, > > I am testing espresso-5.0.2. When I test some of its modules(e.g. CPV, > PWCOND , PP??),I encountered some questions. > > 1. when testing CPV/examples/example09, for input > *mgo.cp.damp.efield,*there is an error: > > Error in routine ortho (31): > > max number of iterations exceeded > > 2. when testing CPV/examples/example05, there is an error: > > Error in routine cp_read_cell (5): > > cannot open restart file for reading: > /root/tmp//h2o_mol_50.save/data-file.xml > > however, these files should be produced during the process under out_dir, > why is it wrong with such an error : cannot find file? > > 3. Phonon/examples/example01 > > The same with 2 that files under out_dir are not found. > > 4. When testing PP/examples/example01, error: > > from bands : error # 1 > > gamma_only case not implemented > > > > thanks a lot > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140415/3cdf7600/attachment.html -- next part -- A non-text attachment was scrubbed... Name: alwire.cond.in Type: application/octet-stream Size: 223 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140415/3cdf7600/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: alwire.cond.out Type: application/octet-stream Size: 5493 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140415/3cdf7600/attachment-0001.obj -- next part -- A non-text attachment was scrubbed... Name: CRASH Type: application/octet-stream Size: 535 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140415/3cdf7600/attachment-0002.obj -- next part -- A non-text attachment was scrubbed... Name: ph.x.80s-7861,node02.btr Type: application/octet-stream Size: 534 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140415/3cdf7600/attachment-0003.obj -- next part -- A non-text attachment was scrubbed... Name: pt.phG.in Type: application/octet-stream Size: 123 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140415/3cdf7600/attachment-0004.obj -- next part -- A non-text attachment was scrubbed... Name: pt.phG.out Type: application/octet-stream Size: 4241 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140415/3cdf7600/attachment-0005.obj -- next part -- A non-text attachment was scrubbed... Name: si.bands.in Type: application/octet-stream Size: 100 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140415/3cdf7600/attachment-0006.obj -- next part -- A non-text attachment was scrubbed... Name: si.bands.out Type: application/octet-stream Size: 817 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140415/3cdf7600/attachment-0007.obj
[Pw_forum] espresso-5.0.2 error when testing modules
Hi,all, I am testing espresso-5.0.2. When I test some of its modules(e.g. CPV, PWCOND , PP??),I encountered some questions. 1. when testing CPV/examples/example09, for input *mgo.cp.damp.efield,*there is an error: Error in routine ortho (31): max number of iterations exceeded 2. when testing CPV/examples/example05, there is an error: Error in routine cp_read_cell (5): cannot open restart file for reading: /root/tmp//h2o_mol_50.save/data-file.xml however, these files should be produced during the process under out_dir, why is it wrong with such an error : cannot find file? 3. Phonon/examples/example01 The same with 2 that files under out_dir are not found. 4. When testing PP/examples/example01, error: from bands : error # 1 gamma_only case not implemented thanks a lot -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140414/df07ed59/attachment.html -- next part -- A non-text attachment was scrubbed... Name: h2o.efield.in Type: application/octet-stream Size: 901 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140414/df07ed59/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: h2o.efield.out Type: application/octet-stream Size: 10038 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140414/df07ed59/attachment-0001.obj -- next part -- A non-text attachment was scrubbed... Name: mgo.cp.damp.efield.in Type: application/octet-stream Size: 3728 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140414/df07ed59/attachment-0002.obj -- next part -- A non-text attachment was scrubbed... Name: mgo.cp.damp.efield.out Type: application/octet-stream Size: 14982 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140414/df07ed59/attachment-0003.obj -- next part -- A non-text attachment was scrubbed... Name: si.bands.in Type: application/octet-stream Size: 100 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140414/df07ed59/attachment-0004.obj -- next part -- A non-text attachment was scrubbed... Name: si.bands.out Type: application/octet-stream Size: 801 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140414/df07ed59/attachment-0005.obj
[Pw_forum] error when running GRIR443
solved, thank u 2014-04-09 23:04 GMT+08:00 ??? : > when running GRIR443, there is an error: > > > %% > Error in routine seqopn (16): > error opening ./grir443/GRIR.igk > > > %% > > stopping ... > APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1) > i don't know where to find the file: GRIR.igk. > could anyone help me? > thanks > below is my input and output file > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140410/844edb48/attachment.html
[Pw_forum] error when running GRIR443
when running GRIR443, there is an error: %% Error in routine seqopn (16): error opening ./grir443/GRIR.igk %% stopping ... APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1) i don't know where to find the file: GRIR.igk. could anyone help me? thanks below is my input and output file -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140409/1efd2235/attachment.html -- next part -- A non-text attachment was scrubbed... Name: grir443.in Type: application/octet-stream Size: 24427 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140409/1efd2235/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: grir443 Type: application/octet-stream Size: 40707 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140409/1efd2235/attachment-0001.obj
[Pw_forum] error when testing large workload
When i test some large workload (downloaded from qeforge), i found that there is error when executing. here is one example: (GRIR443) k(6) = ( 0.000 0.000 -0.4337393), wk = 0.125 k(7) = ( 0.000 -0.5773503 0.000), wk = 0.375 k(8) = ( 0.000 -0.5773503 -0.4337393), wk = 0.375 Dense grid: 2233063 G-vectors FFT dimensions: ( 180, 180, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 955.81 Mb ( 34936, 1793) NL pseudopotentials 3184.63 Mb ( 34936, 5974) Each V/rho on FFT grid 23.73 Mb ( 777600, 2) Each G-vector array 2.13 Mb ( 279131) G-vector shells 0.48 Mb ( 62923) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3823.26 Mb ( 34936, 7172) Each subspace H/S matrix 196.22 Mb (3586,3586) Each matrix163.44 Mb ( 5974, 1793) Arrays for rho mixing 94.92 Mb ( 777600, 8) %% Error in routine seqopn (16): error opening ./grir443/GRIR.igk %% stopping ... APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1) it shows that it couldn't open ./grir443/...igk but igk file should be created when executing, right? i don't know why it terminate. the same is GRIR686 input. HELP. Thanks all. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140409/ec984e71/attachment.html -- next part -- A non-text attachment was scrubbed... Name: grir443 Type: application/octet-stream Size: 40707 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140409/ec984e71/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: grir443.in Type: application/octet-stream Size: 24427 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140409/ec984e71/attachment-0001.obj
[Pw_forum] question about correctness
Sorry to disturb but i have another question: when testing AUSURF112 using QE_CPU 5.0.2, it stopped less than 10 min. because in input file : electron_maxstep = 2 so after 2 scf iter, it stopped. but checking the output i found that it says after 2 iter ,convergence NOT ACHIEVED then i am wondering since convergence not achieved, how can i guarantee its correctness? Regards. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140408/4232c955/attachment.html
[Pw_forum] need pwscf large-scale input test file HELP
thank u very much. and have you ever tried QE_GPU version? 2014-04-08 10:25 GMT+08:00 ??? : > as the title shows , i really need some large-scale input files for pw.x > to test. > while the examples and tests in espresso-5.0.2 are small which only cost a > few seconds. So i need some other input files. > Please send to my email: 849748526 at qq.com > thank u in advance. > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140408/cf45a539/attachment.html
[Pw_forum] need pwscf large-scale input test file HELP
as the title shows , i really need some large-scale input files for pw.x to test. while the examples and tests in espresso-5.0.2 are small which only cost a few seconds. So i need some other input files. Please send to my email: 849748526 at qq.com thank u in advance. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140408/dac52322/attachment.html
[Pw_forum] GPU14.03 execution question
dear professor, i do as your instruction that download the latest version qe-5.0.99 and revised GPU codes. and i passed the compilation and got pw-gpu.x but when i test an input file ,the same problem happened again: it would not stop yet. however it only cost a few minutes under CPU with the same input. but it cost nearly an hour without a output under GPU. i have two GPU cards and my instruction is mpirun -n 2 ./pw-gpu.x -in test.in and i set the environment variables before running. what is wrong with mu execution? Regards xue 2014-04-06 15:39 GMT+08:00, ??? : > oh sorry .it seems that i got it , is it espresso-5.0.99.tar.gz? > > 2014-04-06 15:27 GMT+08:00, ??? : >> Thank u professor >> i'll test as soon as possible and tell u the results. >> but the latest version is 5.0.2,right? >> when will 5.1 be released? >> >> 2014-04-03 11:18 GMT+08:00, ??? : >>> dear all, >>> happy to see that GPU 14.03 has been released, so >>> i tried to compile it for calculation. >>> i just followed the instructions in the README file and added few >>> manual DFLAGS and make. >>> but during the process, it failed with such an error: >>> Fatal error: cannot open mudule file 'mp_bands.mod' for reading. >>> i cannot figure out its reasons. >>> need your help >>> thanks. >>> >> > -- next part -- A non-text attachment was scrubbed... Name: test_2.in Type: application/octet-stream Size: 5216 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140406/7ab36ca5/attachment.obj
[Pw_forum] GPU14.03 compiling error
oh sorry .it seems that i got it , is it espresso-5.0.99.tar.gz? 2014-04-06 15:27 GMT+08:00, ??? : > Thank u professor > i'll test as soon as possible and tell u the results. > but the latest version is 5.0.2,right? > when will 5.1 be released? > > 2014-04-03 11:18 GMT+08:00, ??? : >> dear all, >> happy to see that GPU 14.03 has been released, so >> i tried to compile it for calculation. >> i just followed the instructions in the README file and added few >> manual DFLAGS and make. >> but during the process, it failed with such an error: >> Fatal error: cannot open mudule file 'mp_bands.mod' for reading. >> i cannot figure out its reasons. >> need your help >> thanks. >> >
[Pw_forum] GPU14.03 compiling error
Thank u professor i'll test as soon as possible and tell u the results. but the latest version is 5.0.2,right? when will 5.1 be released? 2014-04-03 11:18 GMT+08:00, ??? : > dear all, > happy to see that GPU 14.03 has been released, so > i tried to compile it for calculation. > i just followed the instructions in the README file and added few > manual DFLAGS and make. > but during the process, it failed with such an error: > Fatal error: cannot open mudule file 'mp_bands.mod' for reading. > i cannot figure out its reasons. > need your help > thanks. >
[Pw_forum] (no subject)
when compiling GPU 14.03, there is an error that i cannot figure out: --- data_structure_gpu.f90(18): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [MP_BANDS] USE mp_bands, ONLY : me_bgrp, nproc_bgrp, root_bgrp, intra_bgrp_comm - is it my compiler's problem? why does it ask me to check include path? have u come across such problems and how u solved it? thanks in advance and below is my compiling log.txt -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/fac38f84/attachment.html -- next part -- ar: creating libphigemm.a iotk_stream.f90(42): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [VAL] subroutine iotk_stream_read_LOGICAL1(unit,header,val,setpos,getpos,noval,ierr) -^ iotk_stream.f90(406): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [VAL] subroutine iotk_stream_read_INTEGER1(unit,header,val,setpos,getpos,noval,ierr) -^ iotk_stream.f90(770): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [VAL] subroutine iotk_stream_read_REAL1(unit,header,val,setpos,getpos,noval,ierr) --^ iotk_stream.f90(861): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [VAL] subroutine iotk_stream_read_REAL2(unit,header,val,setpos,getpos,noval,ierr) --^ iotk_stream.f90(1134): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [VAL] subroutine iotk_stream_read_COMPLEX1(unit,header,val,setpos,getpos,noval,ierr) -^ iotk_stream.f90(1225): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [VAL] subroutine iotk_stream_read_COMPLEX2(unit,header,val,setpos,getpos,noval,ierr) -^ iotk_stream.f90(1498): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [VAL] subroutine iotk_stream_read_CHARACTER1(unit,header,val,setpos,getpos,noval,ierr) ---^ iotk_attr+COMPLEX2_0.f90(131): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. read(string(pos+1:pos1-1),"(G100.95)",iostat=iostat) tmpreal -^ iotk_attr+COMPLEX1_0.f90(131): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. read(string(pos+1:pos1-1),"(G100.95)",iostat=iostat) tmpreal -^ iotk_attr+REAL2_0.f90(129): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. read( string(pos+1:pos1-1), "(G100.95)",iostat=iostat) val(index) ---^ iotk_attr+REAL1_0.f90(129): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. read( string(pos+1:pos1-1), "(G100.95)",iostat=iostat) val(index) ---^ ar: creating libiotk.a make[3]: warning: jobserver unavailable: using -j1. Add `+' to parent make rule. make[3]: warning: jobserver unavailable: using -j1. Add `+' to parent make rule. kind.f90(38): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. WRITE( stdout,'(/,T2,A,T78,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8))') & ^ kind.f90(44): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. WRITE( stdout,'(/,T2,A,T78,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8))') & ^ bfgs_module.f90(934): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. & FMT = '(5X,"(criteria: energy < ",E8.2,", force < ",E8.2, & ---^ bfgs_module.f90(934): remark #8291: Recomm
[Pw_forum] GPU14.03 compiling error
dear all, happy to see that GPU 14.03 has been released, so i tried to compile it for calculation. i just followed the instructions in the README file and added few manual DFLAGS and make. but during the process, it failed with such an error: Fatal error: cannot open mudule file 'mp_bands.mod' for reading. i cannot figure out its reasons. need your help thanks.
[Pw_forum] QE GPU codes problem
Dear all, i am new to QE so maybe there are some silly questions. i installed the latetest version 5.0.2 and tested the tests input files under /PW and i compared my output file with the reference file ,finding that the results are reasonable. and after that i begun to install GPU version. as the README file suggested , i copy the GPU directory, patch the 5.0.2 , and compile it . there are some errors and i asked about and added the sentence: DISABLE CUDA ADDUSDENS. also i skipped the manypw.x's dependence cause it cannot be found. After all these ,i got pw-gpu.x. and i ran the same input file however it cannot stop while under GPU version ,it only costs 30s. below is my input file and output file. i am wondering that if GPU version is not stable yet or the sentence DISABLE CUDA ADDUSDENS results in it? Thank u all. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140325/6e032dcc/attachment.html -- next part -- A non-text attachment was scrubbed... Name: vc-relax1.in Type: application/octet-stream Size: 845 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140325/6e032dcc/attachment.obj
[Pw_forum] need test input files,help
Dear all. who can provide me with some input test files. i want to test my pw-gpu.x codes. and "scf" or "relax" calculation would be the best. and if there is corresponding output file, it would be better for me to verify my output file. Please send to my email: nudt.xueshichuan at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140322/fddeb167/attachment.html
[Pw_forum] QE pw-gpu help
To sum up: there are some parameters that i can adjust to help the convergence process. 1. etot_conv_thr , forc_conv_thr . they are threshold values. so if they are larger, the process is easy to converge? 2. ecutwfc, ecutrho they are cutoff values. what are their functions? is it better when they are smaller? 3. electron_maxstep it means the max number of iteration. 100 is enough. 4. conv_thr what does this mean?is it the same with etot_conv_thr , forc_conv_thr, the larger the faster to stop? 5.npool and dear pro, i am a freshman actually. and i don't know the detail of its calculation, or to say i don't need to know the details but i should have a fundamental understanding of its calculation. i should have known about its physic principles, its heaviest calculation part so i can change these important values to make it faster. looking forward to your reply. thank u again. 2014-03-21 17:17 GMT+08:00 ??? : > Thank you very very much for your reply. > > i still have some problems. > i have tested an input file from "espresso-4.3.2-examples.tar" which > contains a lot of input files and ref files.Specifically, i tested the > following input file with my pw-gpu.x/ > however it still ran a long time without an ending so i killed it. > but when i check the ref file, i found that test time is only a few > seconds?! > i am totally confused? is the test machine's performance so good? > > here is my test file and ref file: > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140321/8026782f/attachment.html
[Pw_forum] QE pw-gpu help
Thank you very very much for your reply. i still have some problems. i have tested an input file from "espresso-4.3.2-examples.tar" which contains a lot of input files and ref files.Specifically, i tested the following input file with my pw-gpu.x/ however it still ran a long time without an ending so i killed it. but when i check the ref file, i found that test time is only a few seconds?! i am totally confused? is the test machine's performance so good? here is my test file and ref file: -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140321/78d7f5eb/attachment.html -- next part -- A non-text attachment was scrubbed... Name: relax.in Type: application/octet-stream Size: 330 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140321/78d7f5eb/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: relax.ref Type: application/octet-stream Size: 27681 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140321/78d7f5eb/attachment-0001.obj
[Pw_forum] QE pw-gpu help
then, if i make these two parameter larger, could the process be accelerated? but how about its correctness? and how about the value:ethr?it seems that it has some relationships with the convergence process. anyway ,how can i spped up the program with a correct output? -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140320/9b7464b9/attachment.html
[Pw_forum] QE pw-gpu help
This is my input file:
&control
calculation = 'vc-relax'
prefix='Na2Fe2As2O',
pseudo_dir
='/home/jin/projects/asc14/suanli/test2/workload1/workload2-upf'
outdir='./tmp'
etot_conv_thr = 1.0E-5 ,
forc_conv_thr = 1.0D-4
tprnfor=.TRUE.
disk_io='none'
/
&system
ibrav=7,
celldm(1) =7.691188393, celldm(3)=3.756265356,
nat=7, ntyp=5,
ecutwfc=40, ecutrho=480,
occupations='smearing',smearing='gaussian',degauss=0.002,
nspin=2
starting_magnetization(2)=0.125
starting_magnetization(3)=-0.125
! nbnd=35
! lda_plus_u=.TRUE.
! Hubbard_U(2)=6.0
/
&electrons
electron_maxstep=300
mixing_beta = 0.3
conv_thr = 1.0d-10
/
&ions
bfgs_ndim= 3,
ion_dynamics='bfgs'
pot_extrapolation = 'second_order' ,
wfc_extrapolation = 'second_order'
/
&CELL
cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Na 22.99 Na.pw91-sp-van_ak.UPF
Fe1 55.845 Fe.pw91-sp-van_ak.UPF
Fe2 55.845 Fe.pw91-sp-van_ak.UPF
As 74.92 As.pw91-n-van.UPF
O 16.00 O.pw91-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
Na 0.00 0.00 4.7989032000
Na 0.00 0.0010.4890968000
Fe1 0.00-2.035000 7.644000
Fe2 2.035000 0.00 7.644000
As 0.00 0.00 1.8529056000
As 0.00 0.0013.4350944000
O 0.00 0.00 7.644000
K_POINTS {automatic}
4 4 4 1 1 1
npool=2
i ran it on my node which has 4 GPU.
however it has been running over 12 hours.
i don't know when could it be finished and i don't know what is its
criterion for finishing.
it seems that the parameter
etot_conv_thr = 1.0E-5 ,
forc_conv_thr = 1.0D-4
take charge of its ending?right? help~
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[Pw_forum] About example tests in QE4.3.2
okay, just ignore the problem temporarily But how can i estimate the running time judging only by the input file? Do you have any experiences? And what is the end condition or to say what is the criterion of the iteration? 2014-03-20 0:30 GMT+08:00 ??? : > QE4.3.2 has a package of examples and tests. > To test my GPU codes, i select a relax file to test its performance. > Also in the package, it provides a .ref file which is the correct output > file for verifying. > In the ref file, the total time running the relax.in is around 6s. > However, in my node, it has been running 3000s. > So, my question is : > what is the standard of its end? > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140320/7a456591/attachment.html
[Pw_forum] About example tests in QE4.3.2
QE4.3.2 has a package of examples and tests. To test my GPU codes, i select a relax file to test its performance. Also in the package, it provides a .ref file which is the correct output file for verifying. In the ref file, the total time running the relax.in is around 6s. However, in my node, it has been running 3000s. So, my question is : what is the standard of its end? -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140320/cd6b6841/attachment.html
[Pw_forum] waring when running pw-gpu.x help
what do you mean by running on iphone?? it make me confused... 2014-03-19 19:35 GMT+08:00 ??? : > i want to test the GPU version of QE. > but when running an input file , the app terminated with a warning as the > out file represents. > i am worrying about the correctness of the GPU codes and don't know how > did such a warning occured. > Help! > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140319/a748f7fb/attachment.html
[Pw_forum] waring when running pw-gpu.x help
i want to test the GPU version of QE. but when running an input file , the app terminated with a warning as the out file represents. i am worrying about the correctness of the GPU codes and don't know how did such a warning occured. Help! -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140319/06dde079/attachment.html -- next part -- A non-text attachment was scrubbed... Name: relax.in Type: application/octet-stream Size: 1453 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140319/06dde079/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: out Type: application/octet-stream Size: 11974 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140319/06dde079/attachment-0001.obj
