SCANMODE io error Read_int_1d
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Dear all, I am getting the IO error when scanning modes and no idea why. I copied HESSFREQ.DAT and FREQINFO.DAT files into the scan directory. I would appreciate your help
Unfortunately, it is a large system and I can't upload the files here, I will move them via Dropbox, see the link below
https://www.dropbox.com/t/uVxYAZdbhCFpM79K
SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
SCAN ALONG NORMAL MODES
STARTING POINT: -10 ENDING POINT: 10 STEP: 0.40000
(THE STEP IS GIVEN AS TIMES OF THE CLASSICAL AMPLITUDE AT THE QUANTUM GROUND
STATE ENERGY. THE MAX ATOMIC DISPLACEMENT IN THE STEP IS GIVEN IN BOHR
WITHIN SQUARE BRACKETS)MODE(CM-1) DISPLAC TOTAL ENE(DFT)(AU) CLASSICAL HARM ENE(AU) NCYC DE
[MAX DISP -NATOM-]
1( -8.5)
[ 0.030 - 390-]
io error
Read_int_1d
300 -1
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 -
Dear Jonas,
Seems there is no output file in your uploaded file? The INPUT file seems alright.
Without seeing your output file explicitly, I would imagine that the SCF for the first geometry for the scan along the mode has reached its maximum number of steps or has stopped for any given reason. I recommend checking (or uploading) the SCFOUT.LOG file, as it is there that the SCF cycles of each geometry are being printed. If that is the case, it is most likely an issue with the geometry step being too large (i.e., too far from the minimum) and you can try reducing the step size or the start/end points.
Hope this helps.
Cheers,
Aleks -
Oh, no, Aleks. It did not even start, e.g. it was setting up the scan, about to start the first step and stopped. The lines are the end of my output file, no optimization steps, no SCFOUT.LOG
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Ahh, I see, thanks for the heads up.
I can reproduce your error indeed...the geometry seems fine, and the displacements also do not show any unreasonable configuration. Given that the system has 600 atoms, I do get an "out of memory", but cannot rule out that this is due to the limited size of the cluster I am using...
One trivial question: did you make sure to have all the fort.* files from the frequency calculation in the folder where you run the SCANMODE keyword?
Cheers,
Aleks -
I lost my patience... I normally do OPT+FREQ, nobody's on this forum (even developers) favorite method... So I just took my optimization, did frequencies, found fort.13 file, included and scanmode proceeded. I will update if anything else happens.
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Glad to hear you made it work! It seems it was a missing fort.xyz file? For reference if someone else stumbles upon the same issue...
Regarding OPT+FREQ, I don't think anyone has anything against it, just easier to debug if the number of "parameters" is kept minimal
Cheers,
Aleks -
So it turns out having fort.13 and fort.20 is not optional for restart. Now I still need help. I optimizing this 600 atom cluster with Ih and can see that it is not minimum, there are negatives - this is why I am scanning. The scan does not return a reasonable local minimum. I only scanned negative branch but I assume they are symmetrical.
I would appreciate any helphttps://www.dropbox.com/t/5jgMXmCEPNLGHpAY
PS. I would also like to ask developers to allow uploading compressed files to this forum
SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
SCAN ALONG NORMAL MODES
STARTING POINT: -20 ENDING POINT: 20 STEP: 0.20000
(THE STEP IS GIVEN AS TIMES OF THE CLASSICAL AMPLITUDE AT THE QUANTUM GROUND
STATE ENERGY. THE MAX ATOMIC DISPLACEMENT IN THE STEP IS GIVEN IN BOHR
WITHIN SQUARE BRACKETS)MODE(CM-1) DISPLAC TOTAL ENE(DFT)(AU) CLASSICAL HARM ENE(AU) NCYC DE
[MAX DISP -NATOM-]
1( -11.5)
[ 0.016 - 512-]
-4.0000 -0.2201822589948E+05 -0.2201822692117E+05 15 -0.7E-09
-3.8000 -0.2201822596504E+05 -0.2201822688013E+05 15 -0.5E-09
-3.6000 -0.2201822602580E+05 -0.2201822684119E+05 15 -0.5E-09
-3.4000 -0.2201822608201E+05 -0.2201822680436E+05 16 0.3E-10
-3.2000 -0.2201822613398E+05 -0.2201822676964E+05 14 0.1E-08
-3.0000 -0.2201822618174E+05 -0.2201822673702E+05 17 0.1E-10
-2.8000 -0.2201822622563E+05 -0.2201822670650E+05 17 -0.7E-10
-2.6000 -0.2201822626589E+05 -0.2201822667809E+05 18 0.2E-10
-2.4000 -0.2201822630238E+05 -0.2201822665178E+05 16 -0.9E-10
-2.2000 -0.2201822633530E+05 -0.2201822662758E+05 17 0.0E+00
-2.0000 -0.2201822636488E+05 -0.2201822660548E+05 16 0.4E-10
-1.8000 -0.2201822639128E+05 -0.2201822658549E+05 16 -0.4E-10
-1.6000 -0.2201822641463E+05 -0.2201822656760E+05 15 -0.4E-10
-1.4000 -0.2201822643453E+05 -0.2201822655181E+05 17 0.4E-10
-1.2000 -0.2201822645245E+05 -0.2201822653813E+05 14 0.1E-10
-1.0000 -0.2201822646714E+05 -0.2201822652656E+05 15 -0.5E-10
-0.8000 -0.2201822647907E+05 -0.2201822651709E+05 14 -0.4E-10
-0.6000 -0.2201822648831E+05 -0.2201822650972E+05 15 -0.4E-10
-0.4000 -0.2201822649498E+05 -0.2201822650446E+05 14 0.3E-10
-0.2000 -0.2201822649893E+05 -0.2201822650130E+05 12 -0.6E-10
0.0000 -0.2201822650025E+05 -0.2201822650025E+05 CENTRAL POINT -
Hi,
job314 said in SCANMODE io error Read_int_1d:
So it turns out having fort.13 and fort.20 is not optional for restart.
Yes, the lack of these two files was the origin of the I/O error.
job314 said in SCANMODE io error Read_int_1d:
PS. I would also like to ask developers to allow uploading compressed files to this forum
Now also .zip, .tar, .tgz, .tar.gz files can be uploaded.
Cheers,
