I just go impatient and started the calculation from scratch again... It's about to finish... That has been my general experience with restarts, something goes wrong and it is easier to restart the whole calculation... This is because when I restart - and I just tried that for a different job - SCFOUT calculations become conducting and won't converge anymore whereas if I start form scratch, everything works

I tried rerunning it with fewer nodes - thought it is some parallel issue. A problem again

ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT):
1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5)
5( 12[ 350]9999.0)
CYCLE 0 ALPHA 227.814788 EPSILON 1.894274 DELTA 2.2781E+02
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1902.88 TCPU 1885.42
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1904.27 TCPU 1886.79
DIIS TEST: 0.61205E+01 AT CPHF CYCLE 1 - MIX 60 %
CYCLE 1 ALPHA 257.133404 EPSILON 2.009363 DELTA 2.9319E+01
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2002.77 TCPU 1984.78
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2004.16 TCPU 1986.16
DIIS TEST: 0.71887E+01 AT CPHF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES
CYCLE 2 ALPHA 268.265588 EPSILON 2.053062 DELTA 1.1132E+01
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2102.04 TCPU 2083.54
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2103.42 TCPU 2084.92
DIIS TEST: 0.36370E+00 AT CPHF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES
CYCLE 3 ALPHA 276.769385 EPSILON 2.086443 DELTA 8.5038E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2202.03 TCPU 2183.04
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2203.42 TCPU 2184.42
DIIS TEST: 0.54051E-01 AT CPHF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES
CYCLE 4 ALPHA 278.095061 EPSILON 2.091647 DELTA 1.3257E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2302.12 TCPU 2282.64
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2303.51 TCPU 2284.02
DIIS TEST: 0.85023E-02 AT CPHF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES
CYCLE 5 ALPHA 278.435921 EPSILON 2.092985 DELTA 3.4086E-01
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2402.16 TCPU 2382.20
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2403.54 TCPU 2383.57
DIIS TEST: 0.38480E-03 AT CPHF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES
CYCLE 6 ALPHA 278.461661 EPSILON 2.093086 DELTA 2.5739E-02
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2502.06 TCPU 2481.62
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2503.45 TCPU 2482.99
DIIS TEST: 0.44991E-03 AT CPHF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES
CYCLE 7 ALPHA 278.460154 EPSILON 2.093080 DELTA -1.5071E-03
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2601.70 TCPU 2580.74
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2603.08 TCPU 2582.11
DIIS TEST: 0.36243E-03 AT CPHF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES
CYCLE 8 ALPHA 278.473843 EPSILON 2.093134 DELTA 1.3689E-02
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2701.77 TCPU 2680.26
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2703.15 TCPU 2681.62
DIIS TEST: 0.85073E-04 AT CPHF CYCLE 9 - DIIS ACTIVE - HISTORY: 9 CYCLES
CYCLE 9 ALPHA 278.474328 EPSILON 2.093136 DELTA 4.8487E-04
forrtl: severe (256): unformatted I/O to unit open for formatted transfers, unit 85, file /dev/null
Image PC Routine Line Source
Pcrystal 0000000007374206 Unknown Unknown Unknown
Pcrystal 0000000001BA179E Unknown Unknown Unknown
Pcrystal 0000000000A8038B Unknown Unknown Unknown
Pcrystal 0000000000A63D97 Unknown Unknown Unknown
Pcrystal 0000000000D4DAD1 Unknown Unknown Unknown
Pcrystal 000000000074B942 Unknown Unknown Unknown
Pcrystal 000000000040591E Unknown Unknown Unknown
Pcrystal 00000000004053FD Unknown Unknown Unknown
libc.so.6 000014B7C14295D0 Unknown Unknown Unknown
libc.so.6 000014B7C1429680 __libc_start_main Unknown Unknown
Pcrystal 0000000000405315 Unknown Unknown Unknown

INPUT.d12
fort.f34

I am sorry, I am having a bad stretch with frequency calculations

SIZE OF GRID= 1268364
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 3087.73 TCPU 3042.39
BECKE WEIGHT FUNCTION
RADSAFE = 2.00
TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14

RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R)

ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT):
1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5)
5( 12[ 350]9999.0)
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3150.14 TCPU 3104.48
forrtl: severe (67): input statement requires too much data, unit 81, file /90daydata/urea_kinetics/struvite/camB3LYP_pobTZVP/restart/fort.81.pe150
Image PC Routine Line Source
Pcrystal 0000000007361152 Unknown Unknown Unknown
Pcrystal 000000000735F4F6 Unknown Unknown Unknown
Pcrystal 0000000001BA1663 Unknown Unknown Unknown
Pcrystal 0000000000AED67B Unknown Unknown Unknown
Pcrystal 0000000000A8D803 Unknown Unknown Unknown
Pcrystal 0000000000ADD31F Unknown Unknown Unknown
Pcrystal 0000000000A62692 Unknown Unknown Unknown
Pcrystal 0000000000D4DAD1 Unknown Unknown Unknown
Pcrystal 000000000074B942 Unknown Unknown Unknown

HI all, admittedly I am running these large frequency jobs and they run out of queue and I can't restart them, there is always some problem, this one is io error, hard to troubleshoot

FREQINFO.DAT output.out TENS_RAMAN.DAT INPUT.d12

here are the files, again original run was FREQCALC with geometry optimization, for restart I deleted optimization keywords and added RESTART
optc045.f34
INPUT.d12
output.out

HI all, I am trying to restart Raman calculation since it ran out of time. I am getting this strange error, all I did was I added RESTART keyword and initially it ran OK

I think the problem is somewhere since I ran the frequency with full optimization calculation. Then I deleted optimization keywords from FREQCALC and added RESTART. See the files, is there a way to restart it?

ERROR **** PGGP **** G-VECTOR NOT FOUND IN PREVIOUS DENSITY MATRIX

HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
FORCE CONSTANT MATRIX - NUMERICAL ESTIMATE
HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
MAX ABS(DGRAD): MAXIMUM ABSOLUTE GRADIENT DIFFERENCE WITH RESPECT TO
THE CENTRAL POINT
DE: ENERGY DIFFERENCE WITH RESPECT TO THE CENTRAL POINT
(DE IS EXPECTED TO BE POSITIVE FOR ALL DISPLACEMENTS)

ATOM MAX ABS(DGRAD) TOTAL ENERGY (AU) N.CYC DE SYM
CENTRAL POINT -6.939500764932E+03 0 0.0000E+00 8
1 P DX RESTORED FROM A PREV. HESS. MATRIX
1 P DY RESTORED FROM A PREV. HESS. MATRIX
1 P DZ RESTORED FROM A PREV. HESS. MATRIX
9 O DX RESTORED FROM A PREV. HESS. MATRIX
9 O DY RESTORED FROM A PREV. HESS. MATRIX
9 O DZ RESTORED FROM A PREV. HESS. MATRIX
17 O DX RESTORED FROM A PREV. HESS. MATRIX
17 O DY RESTORED FROM A PREV. HESS. MATRIX
17 O DZ RESTORED FROM A PREV. HESS. MATRIX
25 O DX RESTORED FROM A PREV. HESS. MATRIX
25 O DY RESTORED FROM A PREV. HESS. MATRIX
25 O DZ RESTORED FROM A PREV. HESS. MATRIX
33 O DX RESTORED FROM A PREV. HESS. MATRIX
33 O DY RESTORED FROM A PREV. HESS. MATRIX
33 O DZ RESTORED FROM A PREV. HESS. MATRIX
41 O DX RESTORED FROM A PREV. HESS. MATRIX
41 O DY RESTORED FROM A PREV. HESS. MATRIX
41 O DZ RESTORED FROM A PREV. HESS. MATRIX
49 N DX RESTORED FROM A PREV. HESS. MATRIX
49 N DY RESTORED FROM A PREV. HESS. MATRIX
49 N DZ RESTORED FROM A PREV. HESS. MATRIX
57 N DX RESTORED FROM A PREV. HESS. MATRIX
57 N DY RESTORED FROM A PREV. HESS. MATRIX
57 N DZ RESTORED FROM A PREV. HESS. MATRIX
65 C DX RESTORED FROM A PREV. HESS. MATRIX
65 C DY RESTORED FROM A PREV. HESS. MATRIX
65 C DZ RESTORED FROM A PREV. HESS. MATRIX
73 H DX RESTORED FROM A PREV. HESS. MATRIX
73 H DY RESTORED FROM A PREV. HESS. MATRIX
73 H DZ RESTORED FROM A PREV. HESS. MATRIX
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

OK, here we go. It just is stuck, always the same position in the output

(ceres20-compute-46:0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95)
(ceres24-compute-18:96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191)

export TMPDIR=/local/bgfs/jonas.baltrusaitis/15383115
export TMOUT=5400
export SINGULARITY_TMPDIR=/local/bgfs/jonas.baltrusaitis/15383115

MAX NUMBER OF SCF CYCLES 200 CONVERGENCE ON DELTAP 10**-20
WEIGHT OF F(I) IN F(I+1) 30% CONVERGENCE ON ENERGY 10**-10
SHRINK. FACT.(MONKH.) 6 6 6 NUMBER OF K POINTS IN THE IBZ 64
SHRINKING FACTOR(GILAT NET) 6 NUMBER OF K POINTS(GILAT NET) 64

*** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 6)
1-R( 0 0 0) 2-C( 1 0 0) 3-C( 2 0 0) 4-R( 3 0 0)
5-C( 0 1 0) 6-C( 1 1 0) 7-C( 2 1 0) 8-C( 3 1 0)
9-C( 0 2 0) 10-C( 1 2 0) 11-C( 2 2 0) 12-C( 3 2 0)
13-R( 0 3 0) 14-C( 1 3 0) 15-C( 2 3 0) 16-R( 3 3 0)
17-C( 0 0 1) 18-C( 1 0 1) 19-C( 2 0 1) 20-C( 3 0 1)
21-C( 0 1 1) 22-C( 1 1 1) 23-C( 2 1 1) 24-C( 3 1 1)
25-C( 0 2 1) 26-C( 1 2 1) 27-C( 2 2 1) 28-C( 3 2 1)
29-C( 0 3 1) 30-C( 1 3 1) 31-C( 2 3 1) 32-C( 3 3 1)
33-C( 0 0 2) 34-C( 1 0 2) 35-C( 2 0 2) 36-C( 3 0 2)
37-C( 0 1 2) 38-C( 1 1 2) 39-C( 2 1 2) 40-C( 3 1 2)
41-C( 0 2 2) 42-C( 1 2 2) 43-C( 2 2 2) 44-C( 3 2 2)
45-C( 0 3 2) 46-C( 1 3 2) 47-C( 2 3 2) 48-C( 3 3 2)
49-R( 0 0 3) 50-C( 1 0 3) 51-C( 2 0 3) 52-R( 3 0 3)
53-C( 0 1 3) 54-C( 1 1 3) 55-C( 2 1 3) 56-C( 3 1 3)
57-C( 0 2 3) 58-C( 1 2 3) 59-C( 2 2 3) 60-C( 3 2 3)
61-R( 0 3 3) 62-C( 1 3 3) 63-C( 2 3 3) 64-R( 3 3 3)

DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.)
X Y Z X Y Z
13.1430453 0.0000000 0.0000000 0.4780616 0.0000000 0.0000000
0.0000000 11.6066979 0.0000000 0.0000000 0.5413413 0.0000000
0.0000000 0.0000000 21.1989478 0.0000000 0.0000000 0.2963914

DISK SPACE FOR EIGENVECTORS (FTN 10) 53868000 REALS

SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 186.18 TCPU 45.44

It only returns this when I test bindings

/var/spool/slurmd/job15381998/slurm_script: line 17: MPI_processes: No such file or directory
/var/spool/slurmd/job15381998/slurm_script: line 18: MPI_processes: No such file or directory

#!/bin/bash
#SBATCH --nodes=2
#SBATCH --tasks-per-node=96
#SBATCH -t 140:00:00
#SBATCH -o vasp.out
#SBATCH -e vasp.err
#SBATCH -p ceres
#SBATCH --export=ALL
#SBATCH --mail-type=ALL
#SBATCH [email protected]
#SBATCH -J /90daydata/urea_kinetics/struvite/camB3LYP_pobTZVP

module unload intel
module load crystal

mpirun --report-bindings -np <MPI_processes> /project/urea_kinetics/CRYSTAL/1.0.1/bin/Pcrystal
mpirun -print-rank-map -np <MPI_processes> /project/urea_kinetics/CRYSTAL/1.0.1/bin/Pcrystal

mpirun -np 192 Pcrystal < INPUT

I tried running on 4 nodes, it got stuck, I changed to 2 nodes, and it is working. This uncertainty is what bothers me. I will try testing the binding and report here

Hi Giacomo, I am well aware how to run PCrystal. Been doing that for many years. For this particular HPC, however, I encounter the problem I described below. That also happens to VASP and I am looking on solutions.

Colleagues, this is likely not PCrystal but my HPC problem. When I run PCrystal between several nodes, it always stops at the same point below and just sits there. Job is clearly running if I squeue but no progress is made for many hours, output is not being updated since it reached the point below. I kill it, run it on a single node and it runs no problem. I SSH into the node, I see all the cores occupied with PCrystal nicely.

Where can it be a problem?

MAX NUMBER OF SCF CYCLES 200 CONVERGENCE ON DELTAP 10**-16
WEIGHT OF F(I) IN F(I+1) 30% CONVERGENCE ON ENERGY 10**-10
SHRINK. FACT.(MONKH.) 4 4 4 NUMBER OF K POINTS IN THE IBZ 30
SHRINKING FACTOR(GILAT NET) 4 NUMBER OF K POINTS(GILAT NET) 30

*** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 4)
1-R( 0 0 0) 2-C( 1 0 0) 3-R( 2 0 0) 4-C( 0 1 0)
5-C( 1 1 0) 6-C( 2 1 0) 7-R( 0 2 0) 8-C( 1 2 0)
9-R( 2 2 0) 10-C( 0 0 1) 11-C( 1 0 1) 12-C( 2 0 1)
13-C( 3 0 1) 14-C( 0 1 1) 15-C( 1 1 1) 16-C( 2 1 1)
17-C( 3 1 1) 18-C( 0 2 1) 19-C( 1 2 1) 20-C( 2 2 1)
21-C( 3 2 1) 22-R( 0 0 2) 23-C( 1 0 2) 24-R( 2 0 2)
25-C( 0 1 2) 26-C( 1 1 2) 27-C( 2 1 2) 28-R( 0 2 2)
29-C( 1 2 2) 30-R( 2 2 2)

DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.)
X Y Z X Y Z
17.8044525 0.0000000 -0.1043147 0.3535604 -0.0000000 0.1127826
0.0000000 24.2698591 -0.0000000 -0.0000000 0.2588884 -0.0000000
-3.5260288 0.0000000 11.0536983 0.0033366 0.0000000 0.5694882

DISK SPACE FOR EIGENVECTORS (FTN 10) 44204368 REALS

SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED

#!/bin/bash
#SBATCH --nodes=4
#SBATCH --tasks-per-node=96
#SBATCH -t 100:00:00
#SBATCH -o vasp.out
#SBATCH -e vasp.err
#SBATCH -p ceres
#SBATCH --export=ALL
#SBATCH --mail-type=ALL
#SBATCH [email protected]
#SBATCH -J /90daydata/urea_kinetics/MgNH4SO4/camB3LYP_pob2TZVP/Raman

module unload intel
module load crystal
mpirun -np 384 Pcrystal < INPUT

OK, so to me that makes EOS completely redundant... I just used the final structure of the first optimization cycle before it started EOS and calculating Raman now

Yes, we finally approach the same idea. Yes, FULOPTG - at least in other software packages FULLOPTG equivalent is rarely done, cell shape optimization is done systematically similarly to EOS. See example above what is done - a series of scans where volume is optimized and different deviation from 1.0 lattice parameters. VASP does that with ISFI=4.

But do you expect FULLOPTG result in lattice parameters that closely correspond those of the minimum in fitted EOS?

I suppose I am trying to do something like this with EOS, then use that minimum set of lattice parameters (minimum energy corresponding volume) and use it in all of my Raman calculations

https://www.vasp.at/wiki/index.php/Fcc_Si

In other words, I am looking for something similar to FULLOPTG but I want to do it via systematic scanning of lattice parameters, thus EOS

HI Alessandro, I need to think about it. OPTGEOM will perform something at lattice parameters that are 1.0 with respect to EOS. Those are not optimal. I am looking for lowest global energy structure with optimal volume. I will revert to you with an example

In other words, it always prints coordinates for the optimized minima at each point in EOS (e.g. points corresponding 0.94, 0.96, 0.98 etc EOS optimizations). I do not believe (or I can't find at least) that it then prints coordinates and lattice parameters for that global minimum that it calculates between those EOS points that is exact EOS minimum

My initial confusion was that I entered

0 0 0
14

and that led to problems. Today I rectified, right before your email as

CRYSTAL
1 0 0
P 1 21/a 1

I think I got it but I do not know how to explain it. I set it up as below after lots of trial and error

MgNH4SO4*6H2O from Mg, Acta Crystallographica 17 (1964) 1478-1479
CRYSTAL
1 0 0
P 1 21/a 1
9.383 12.669 6.220 107.05
20
7 0.1321 0.3509 0.3611
1 0.058 0.337 0.225
1 0.208 0.305 0.394
1 0.095 0.344 0.487
1 0.174 0.421 0.346
12 0 0 0
8 0.1603 -0.1094 -0.0307
8 0.1685 0.1042 0.1656
8 -0.0017 -0.0687 0.2986
1 0.2 0.091 0.317
1 0.227 0.134 0.116
1 0.252 -0.096 0.059
1 0.143 -0.176 -0.008
1 -0.097 -0.066 0.341
1 0.027 -0.135 0.325
16 0.0953 -0.3605 0.2575
8 -0.0469 -0.4174 0.2116
8 0.2185 -0.4328 0.3718
8 0.1185 -0.3211 0.0456
8 0.0951 -0.2702 0.4089
EOS
RANGE
0.94 1.06 8
PREOPTGEOM
MAXCYCLE
500
END
BASISSET
pob-TZVP-rev2
DFT
B3LYP-D3
XLGRID
END
TOLINTEG
8 8 8 8 16
SHRINK
4 4
BIPOSIZE
41202400
EXCHSIZE
41202400
END