Hi EPW users and developers,
I am trying to compute following epw.x calculation but fails due to time limit. I have been trying to restart the calculation but it does everything the same. I guess I have not been able to properly restart the calculation. Can you please suggest me how can I restart from last results (skipping wannierization and previously computed steps).
I tried with restart=.true. flag in the input but somehow it did not restart calculation. It ends after time limit as below, which was the same case without restart flag. Also please see below my input file.
--
&inputepw
prefix = 'YN'
amass(1) = 88.9058
amass(2) = 14.0067
outdir = './'
lpolar = .true.
elph = .true.
epwwrite = .true.
epwread = .false.
nbndsub = 12
bands_skipped = 'exclude_bands = 1-5'
wannierize = .true.
dis_win_min = 8.4
dis_win_max = 36.5
dis_froz_min = 8.4
dis_froz_max = 25.5
proj(1) = 'Y:s;p;d'
proj(2) = 'N:p'
num_iter = 500
carrier = .true.
ncarrier = -1.0d+19
fsthick = 1.0
nstemp = 5
temps = 300 500
degaussw = 0.00
dvscf_dir = '../phonons/save'
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 6
nq2 = 6
nq3 = 6
nkf1 = 60
nkf2 = 60
nkf3 = 60
nqf1 = 60
nqf2 = 60
nqf3 = 60
/
The output for the calculation ends as
Number selected, total 214400 214404
Number selected, total 214500 214504
Number selected, total 214600 214604
Number selected, total 214700 214704
Number selected, total 214800 214804
Number selected, total 214900 214904
Number selected, total 215000 215004
Number selected, total 215100 215104
Number selected, total 215200 215204
Number selected, total 215300 215304
Number selected, total 215400 215404
Number selected, total 215500 215504
Number selected, total 215600 215604
Number selected, total 215700 215704
Number selected, total 215800 215804
Number selected, total 215900 215904
We only need to compute 215996 q-points
Progression iq (fine) = 100/ 215996
Adaptative smearing el-ph = Min: 1.414214 meV
Max: 57.860084 meV
Progression iq (fine) = 200/ 215996
Adaptative smearing el-ph = Min: 1.414214 meV
Max: 57.402587 meV
Progression iq (fine) = 300/ 215996
Adaptative smearing el-ph = Min: 1.414214 meV
Max: 57.846855 meV
.
.
.
.
.
.
.
Progression iq (fine) = 119000/ 215996
Adaptative smearing el-ph = Min: 1.414214 meV
Max: 58.004882 meV
Progression iq (fine) = 119100/ 215996
Adaptative smearing el-ph = Min: 1.414214 meV
Max: 57.704554 meV
How to properly restart a calculation ?
Moderator: stiwari
Re: How to properly restart a calculation ?
Hi,
It is a bit unclear to me what calculation you are trying to perform (mobility using iterative BTE is my guess). Can you add the full epw.out file for us to debug?
If it is a mobility calculation, do you see a restart.fmt file in the folder where you are running the calculation? This is the file that is read for restart alongside a few other files.
Best regards,
Sabya.
It is a bit unclear to me what calculation you are trying to perform (mobility using iterative BTE is my guess). Can you add the full epw.out file for us to debug?
If it is a mobility calculation, do you see a restart.fmt file in the folder where you are running the calculation? This is the file that is read for restart alongside a few other files.
Best regards,
Sabya.
Re: How to properly restart a calculation ?
Hi Jyoti,
If you want to restart transport, superconductivity, or other calculations, you need to add the following tags:
restart = .true.
epwwrite = .false.
epwread = .true.
The last two tags must always be set as shown above (epwwrite = .false. and epwread = .true.), otherwise the calculation will start from scratch again.
In addition, you can specify restart_step. If the calculation is interrupted, it will resume from the last saved restart_step.
Please let us know if you face any difficulties.
Best regards,
Shashi
If you want to restart transport, superconductivity, or other calculations, you need to add the following tags:
restart = .true.
epwwrite = .false.
epwread = .true.
The last two tags must always be set as shown above (epwwrite = .false. and epwread = .true.), otherwise the calculation will start from scratch again.
In addition, you can specify restart_step. If the calculation is interrupted, it will resume from the last saved restart_step.
Please let us know if you face any difficulties.
Best regards,
Shashi