Hello.
I wonder whether it is possible to proceed the calculations continuously at the ended point when the job is suddenly terminated, not completed.
I have tried to find the option related to my wish and found ‘IQMOL_FCHK = TRUE’ or ‘GUI = 2’, which generates fchk file.
However I don’t know how to utilize fchk file to start the calculation again at the stopped point.
Can you explain it? Or is it impossible to execute my desire?
You can restart the SCF iterations if you have saved the scratch files but that’s just about it. To do so, you would have needed to run Q-Chem as, e.g.,
qchem -save inputname outputname scratchname
then scratch files will be in $QCSCRATCH/scratchname. In a subsequent restart, use the same name for the scratch directory combined with SCF_GUESS = READ in $rem input section.
I understnd. Thank you for your advice 
I also had the same problem. But Still I cannot solve it. Did you resubmit the calculation using SCF_GUESS = READ ?
Please post your sample input here using the preformatted text option (</>) along with the Q-Chem version you are using and the error you are getting, so we can help. And yes, if you are reading the SCF solution from a scratch folder of an earlier calculation, you need the “SCF_GUESS = read” in your REM.
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You also need to make sure that the scratch files are in the right place. If my initial job (JOB1) is run with
qchem -nt 10 -save JOB1.inp JOB1.out JOB1.scr
(e.g., for 10 threads). Then the scratch files will be stored in $QCSCRATCH/JOB1.scr, which you can verify. You can use them directly in a subsequent input file (JOB2.in, which contains SCF_GUESS = READ) as follows:
qchem -nt 10 JOB2.in JOB2.out JOB1.scr
Note carefully the scratch directory name. However, sometimes I might not like the fact that my original scratch files are overwritten by the 2nd job (e.g., maybe it was an expensive SCF and now I’m experimenting). What I would do instead is to copy them first:
cp -r $QCSCRATCH/JOB1.scr $QCSCRATCH/JOB2.scr
qchem -nt 10 JOB2.in JOB2.out JOB2.scr
This preserves the original scratch files (in $QCSCRATCH/JOB1.scr) and uses the copy for the 2nd job.
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First I changed my $QCSCRATCH in the .bash fie and implement it. bacause I couldn’t find the scatch files before.
Then In my first job submission script I mentioned like this ;
export $QCSCRATCH =/path/scratch
qchem -save -nt 64 job1.inp job1.out job1.scr
Then the job1.scr file saved in the $QCSCRATCH. But when I mentioned SCF_GUESS =READ in the resubmission input file.and qchem -nt 64 job1.inp job1.out job1.scr in the submission script, It gives the follwoing error .
Q-Chem fatal error occurred in module progman/main.C, line 178:
- Problem running Q-Chem: Problem when trying to open or create /path/scratch/job1.scr/qarchive.h5: Unable to create file /path/scratch/job1.scr/qarchive.h5.(file accessibility) Unable to open file
The metadata in the file header may be corrupt.
Please provide complete input files for both jobs.
if you want someone to troubleshoot this, please paste complete input files. Use the </> button (pre-formatted text) to avoid loss of special characters.
Thank you .
This is the job.inp file
$molecule
0 1
Au -5.20137595 12.25119426 9.24300529
Au -3.52737221 14.57938559 9.23458879
C -0.01752298 12.99436132 10.81879935
C -8.51674535 13.42863082 10.97569076
C -5.76475661 11.62534532 11.07713134
C -2.75915519 11.34359953 13.20260470
C -3.49886308 11.03570069 11.90741926
C -8.21676257 11.94862853 10.76538811
C -7.02664796 11.03385952 12.84745041
C -5.72048125 10.80144997 13.17558484
C -2.70627920 15.36553456 13.30094052
C -1.42961190 15.14037584 12.87024936
C 0.82043509 15.39127287 10.83814591
C -0.37113667 14.46706614 10.64463084
C -2.79885044 14.86939265 11.10085695
C -5.66670138 14.89099199 13.42670692
C -3.15476285 9.66642424 11.32593356
C -5.34928435 16.80265849 11.76963040
C -4.99803215 15.36466846 12.14339179
C -9.41448916 11.05005334 11.02403612
Cl -4.65114486 11.94173458 7.02068114
Cl -4.26133259 15.32180038 7.16968374
H -8.83754855 13.63298982 12.01046058
H 0.53996898 16.44330756 10.69768054
H -0.75854296 14.61065489 9.62107980
H -2.95585308 10.58827205 13.97937124
H -3.02555973 12.33465495 13.59708757
H -7.90309034 11.81055310 9.71599044
H -9.31770951 13.73334515 10.28610872
H -3.67892450 9.50308167 10.37351962
H -5.28738563 10.40761945 14.08677177
H 1.57109759 15.15191507 10.07057662
H -6.43818496 16.89978682 11.65503200
H -4.88924924 17.07650512 10.80978249
H -5.30600147 14.70695783 11.31282674
H -6.75657657 14.92564100 13.29371289
H -5.41943785 15.53437062 14.28549417
H -5.38901999 13.85508370 13.66880970
H -0.49159302 15.17157755 13.41046491
H -3.07782980 15.62597425 14.28428287
H -5.01461967 17.51053064 12.54411881
H 1.28944957 15.26997691 11.82762254
H -3.41856761 8.85752989 12.02525711
H 0.34678935 12.78703961 11.83871220
H -2.07611868 9.61028093 11.11976397
H -10.19866617 11.30250241 10.29596665
H -9.83059127 11.18303758 12.03551967
H 0.76974210 12.72540883 10.09864379
H -0.88513409 12.35517071 10.60205587
H -9.16357546 9.99212817 10.87166886
H -1.67847288 11.33704457 13.00590701
H -3.25011988 11.80234729 11.15476091
H -7.93187184 10.87223623 13.41910497
H -7.63441243 14.03942606 10.73727623
N -7.03613280 11.53063825 11.55707455
N -3.53273757 15.18441511 12.20523014
N -1.50352503 14.84102984 11.52211328
N -4.96070184 11.17719382 12.08062520
$end
$rem
JOBTYPE OPT
SYM_IGNORE TRUE
INPUT_BOHR FALSE
BASIS Gen
METHOD b3lyp
xc_grid = 000099000302
SCF_CONVERGENCE = 8
SCF_ALGORITHM GDM
ECP fit-LANL2DZ
GUI = 2
$end
$basis
Au 1
LANL2DZ
****
Au 2
LANL2DZ
****
C 3
def2-TZVP
****
C 4
def2-TZVP
****
C 5
def2-TZVP
****
C 6
def2-TZVP
****
C 7
def2-TZVP
****
C 8
def2-TZVP
****
C 9
def2-TZVP
****
C 10
def2-TZVP
****
C 11
def2-TZVP
****
C 12
def2-TZVP
****
C 13
def2-TZVP
****
C 14
def2-TZVP
****
C 15
def2-TZVP
****
C 16
def2-TZVP
****
C 17
def2-TZVP
****
C 18
def2-TZVP
****
C 19
def2-TZVP
****
C 20
def2-TZVP
****
Cl 21
def2-TZVP
****
Cl 22
def2-TZVP
****
H 23
def2-TZVP
****
H 24
def2-TZVP
****
H 25
def2-TZVP
****
H 26
def2-TZVP
****
H 27
def2-TZVP
****
H 28
def2-TZVP
****
H 29
def2-TZVP
****
H 30
def2-TZVP
****
H 31
def2-TZVP
****
H 32
def2-TZVP
****
H 33
def2-TZVP
****
H 34
def2-TZVP
****
H 35
def2-TZVP
****
H 36
def2-TZVP
****
H 37
def2-TZVP
****
H 38
def2-TZVP
****
H 39
def2-TZVP
****
H 40
def2-TZVP
****
H 41
def2-TZVP
****
H 42
def2-TZVP
****
H 43
def2-TZVP
****
H 44
def2-TZVP
****
H 45
def2-TZVP
****
H 46
def2-TZVP
****
H 47
def2-TZVP
****
H 48
def2-TZVP
****
H 49
def2-TZVP
****
H 50
def2-TZVP
****
H 51
def2-TZVP
****
H 52
def2-TZVP
****
H 53
def2-TZVP
****
H 54
def2-TZVP
****
N 55
def2-TZVP
****
N 56
def2-TZVP
****
N 57
def2-TZVP
****
N 58
def2-TZVP
****
$end
This is the job2.inp file
$molecule
0 1
Au -5.20137595 12.25119426 9.24300529
Au -3.52737221 14.57938559 9.23458879
C -0.01752298 12.99436132 10.81879935
C -8.51674535 13.42863082 10.97569076
C -5.76475661 11.62534532 11.07713134
C -2.75915519 11.34359953 13.20260470
C -3.49886308 11.03570069 11.90741926
C -8.21676257 11.94862853 10.76538811
C -7.02664796 11.03385952 12.84745041
C -5.72048125 10.80144997 13.17558484
C -2.70627920 15.36553456 13.30094052
C -1.42961190 15.14037584 12.87024936
C 0.82043509 15.39127287 10.83814591
C -0.37113667 14.46706614 10.64463084
C -2.79885044 14.86939265 11.10085695
C -5.66670138 14.89099199 13.42670692
C -3.15476285 9.66642424 11.32593356
C -5.34928435 16.80265849 11.76963040
C -4.99803215 15.36466846 12.14339179
C -9.41448916 11.05005334 11.02403612
Cl -4.65114486 11.94173458 7.02068114
Cl -4.26133259 15.32180038 7.16968374
H -8.83754855 13.63298982 12.01046058
H 0.53996898 16.44330756 10.69768054
H -0.75854296 14.61065489 9.62107980
H -2.95585308 10.58827205 13.97937124
H -3.02555973 12.33465495 13.59708757
H -7.90309034 11.81055310 9.71599044
H -9.31770951 13.73334515 10.28610872
H -3.67892450 9.50308167 10.37351962
H -5.28738563 10.40761945 14.08677177
H 1.57109759 15.15191507 10.07057662
H -6.43818496 16.89978682 11.65503200
H -4.88924924 17.07650512 10.80978249
H -5.30600147 14.70695783 11.31282674
H -6.75657657 14.92564100 13.29371289
H -5.41943785 15.53437062 14.28549417
H -5.38901999 13.85508370 13.66880970
H -0.49159302 15.17157755 13.41046491
H -3.07782980 15.62597425 14.28428287
H -5.01461967 17.51053064 12.54411881
H 1.28944957 15.26997691 11.82762254
H -3.41856761 8.85752989 12.02525711
H 0.34678935 12.78703961 11.83871220
H -2.07611868 9.61028093 11.11976397
H -10.19866617 11.30250241 10.29596665
H -9.83059127 11.18303758 12.03551967
H 0.76974210 12.72540883 10.09864379
H -0.88513409 12.35517071 10.60205587
H -9.16357546 9.99212817 10.87166886
H -1.67847288 11.33704457 13.00590701
H -3.25011988 11.80234729 11.15476091
H -7.93187184 10.87223623 13.41910497
H -7.63441243 14.03942606 10.73727623
N -7.03613280 11.53063825 11.55707455
N -3.53273757 15.18441511 12.20523014
N -1.50352503 14.84102984 11.52211328
N -4.96070184 11.17719382 12.08062520
$end
$rem
JOBTYPE OPT
SYM_IGNORE TRUE
INPUT_BOHR FALSE
BASIS Gen
METHOD b3lyp
xc_grid = 000099000302
SCF_CONVERGENCE = 8
SCF_ALGORITHM GDM
ECP fit-LANL2DZ
GUI = 2
SCF_GUESS = READ
$end
$basis
Au 1
LANL2DZ
****
Au 2
LANL2DZ
****
C 3
def2-TZVP
****
C 4
def2-TZVP
****
C 5
def2-TZVP
****
C 6
def2-TZVP
****
C 7
def2-TZVP
****
C 8
def2-TZVP
****
C 9
def2-TZVP
****
C 10
def2-TZVP
****
C 11
def2-TZVP
****
C 12
def2-TZVP
****
C 13
def2-TZVP
****
C 14
def2-TZVP
****
C 15
def2-TZVP
****
C 16
def2-TZVP
****
C 17
def2-TZVP
****
C 18
def2-TZVP
****
C 19
def2-TZVP
****
C 20
def2-TZVP
****
Cl 21
def2-TZVP
****
Cl 22
def2-TZVP
****
H 23
def2-TZVP
****
H 24
def2-TZVP
****
H 25
def2-TZVP
****
H 26
def2-TZVP
****
H 27
def2-TZVP
****
H 28
def2-TZVP
****
H 29
def2-TZVP
****
H 30
def2-TZVP
****
H 31
def2-TZVP
****
H 32
def2-TZVP
****
H 33
def2-TZVP
****
H 34
def2-TZVP
****
H 35
def2-TZVP
****
H 36
def2-TZVP
****
H 37
def2-TZVP
****
H 38
def2-TZVP
****
H 39
def2-TZVP
****
H 40
def2-TZVP
****
H 41
def2-TZVP
****
H 42
def2-TZVP
****
H 43
def2-TZVP
****
H 44
def2-TZVP
****
H 45
def2-TZVP
****
H 46
def2-TZVP
****
H 47
def2-TZVP
****
H 48
def2-TZVP
****
H 49
def2-TZVP
****
H 50
def2-TZVP
****
H 51
def2-TZVP
****
H 52
def2-TZVP
****
H 53
def2-TZVP
****
H 54
def2-TZVP
****
N 55
def2-TZVP
****
N 56
def2-TZVP
****
N 57
def2-TZVP
****
N 58
def2-TZVP
****
$end
Thank you very much for the explanation. @kaushik and @jherbert
Since both these jobs are optimization jobs and not SP jobs, why don’t you start the second calculation with the last geometry from the first job? In other words, you cannot use the same initial geometry in both the first and second calculations if they are supposed to be sequential optimization jobs. The final geometry from the first calculation can be significantly different from the initial geometry, so using its SCF solution to start your second calculation with a different geometry wouldn’t necessarily be beneficial.
1 Like