FileMan error: End of file reached prematurely reading (3493248) bytes in file FILE_KPORB

Jingheng · June 19, 2024, 2:43am

Dear developers,
I’m running TDDFT calculation using QChem6.0 with the following input but it always crashes with “FileMan error: End of file reached prematurely reading (3493248) bytes in file FILE_KPORB”.

$molecule 
0 1                                                                                                                                                                                                                                                                 
F        -1.70867         7.43823        20.06739
F        -1.43974         8.17885        17.50035
F        -0.99459         6.37853        15.59015
F        -1.65158         4.86761        20.77885
F        -1.37283         2.39055        20.09326
F        -0.61911         3.91226        14.92650
F        -0.82393         0.57924        18.18698
F        -0.42319         1.33983        15.63665
C        -1.35499         6.89210        17.80865
C        -1.51590         6.50295        19.16207
C        -1.23755         4.16791        18.53500
C        -1.05288         4.57548        17.16330
C        -1.13437         5.95907        16.85238
C        -1.16184         2.80633        18.83547
C        -1.46980         5.19226        19.49389
C        -0.79482         3.57847        16.21225
C        -0.90529         1.86773        17.88965
C        -0.70412         2.26584        16.55713
C         2.03223         6.09772        18.22408
C         2.33544         3.30128        17.72504
C         1.93540         5.16476        19.28225
C         2.43811         4.23429        16.66165
C         2.07247         3.78560        19.04711
C         1.69416         5.64716        20.61477
C         1.86257         7.50262        18.43833
C         2.47794         1.90182        17.51602
C         2.65168         3.74821        15.33174
C         1.48955         6.04364        21.73042
C         1.92617         2.82528        20.10005
C         1.24616         6.48588        23.06032
C         2.28230         5.62438        16.89941
C         2.80805         3.32615        14.21609
C         2.26044         6.44334        24.02444
C         2.33435         1.02213        18.53762
C         2.38511         6.56465        15.84123
C         2.06274         1.48277        19.85184
C         2.99537         2.84927        12.87835
C         2.21477         7.90177        16.07900
C        -0.01376         6.98893        23.42611
C         1.94229         8.36967        17.39845
C         0.75614         7.30670        25.68616
C         2.00850         6.82916        25.32821
C        -0.25707         7.38204        24.73250
C         3.40654         3.69951        11.88289
C         3.36778         1.95166        10.26035
C         3.58545         3.25895        10.57127
C         2.63965         1.53131        12.53085
C         2.82420         1.09438        11.22185
C        -4.70984         4.87062        18.83547
C        -4.31042         4.46990        16.44217
C        -4.35360         2.57910        18.02290
C        -4.54250         5.37462        17.51080
C        -4.22247         3.07952        16.69038
C        -5.02223         7.14758        19.64021
C        -4.62789         6.77767        17.27826
C        -4.61580         3.47840        19.08368
C        -4.84914         2.99449        20.40836
C        -4.20108         1.17973        18.25282
C        -4.85844         7.64247        18.31292
C        -4.13677         4.98672        15.11488
C        -4.95301         5.79921        19.88842
C        -4.00223         2.13637        15.62960
C        -3.95320         0.32219        17.22339
C        -3.76501         6.02553        12.72158
C        -3.96339         5.45230        14.02275
C        -5.13630         2.65486        21.51356
C        -3.42411         5.74536        10.33090
C        -3.85723         0.81536        15.88304
C        -3.77772         7.41173        12.53869
C        -5.58456         2.30254        22.83040
C        -3.57915         5.19422        11.61116
C        -3.61105         7.95913        11.26888
C        -3.44796         7.11872        10.15584
C        -6.49029         1.67706        25.39091
C        -6.52937         3.11203        23.47837
C        -6.97729         2.81307        24.74817
C        -5.14178         1.15563        23.46530
C        -5.58857         0.85108        24.74817
H         1.67851         7.85794        19.38959
H         2.69439         1.54981        16.57037
H         1.71536         3.14739        21.05756
H         3.20446         6.12118        23.75975
H         2.42329         0.00979        18.35798
H         2.59009         6.23733        14.88422
H         1.96749         0.80515        20.62435
H         2.28385         8.57472        15.29965
H        -0.76125         7.06600        22.71877
H         1.80427         9.37895        17.56373
H         0.57519         7.60567        26.65719
H         2.75494         6.76160        26.03764
H        -1.19068         7.73135        24.99967
H         3.58798         4.68970        12.11013
H         3.60256         1.59551         9.32064                                                                                                                                                                                        H         3.88206         3.92248         9.83862
H         2.24537         0.89464        13.24094
H         2.55826         0.13229        10.95978
H        -5.19339         7.80531        20.41681
H        -4.51480         7.14496        16.32049
H        -4.27967         0.81110        19.21353
H        -4.91403         8.65699        18.13214
H        -5.07901         5.45286        20.85236
H        -3.95366         2.47298        14.65525
H        -3.83431        -0.68571        17.41057
H        -3.29181         5.12532         9.51661
H        -3.67659         0.16019        15.10641
H        -3.91165         8.03409        13.35095
H        -3.55606         4.16995        11.73511
H        -3.60741         8.98377        11.14586
H        -3.34634         7.52277         9.21168
H        -6.80349         1.45231        26.34821
H        -6.89630         3.94718        22.99576
H        -7.66497         3.42362        25.21653
H        -4.47938         0.52505        22.98716
H        -5.24357         0.00198        25.22254
$end

$rem
job_type sp
rpa 2
cis_n_roots 10
METHOD wb97xd
sym_ignore  true
BASIS  6-311++G**
UNRESTRICTED 0
SCF_CONVERGENCE 8
THRESH 12
MAX_SCF_CYCLES  500
MAX_CIS_CYCLES  100
gui 2
XC_GRID  000120000194
SOLVENT_METHOD PCM
pbht_analysis 1
mem_static 2000
dft_d d3_bj
$end

$pcm
Nonequilibrium
Theory IEFPCM
statespecific perturb
$end

$solvent
Dielectric 3.0
OpticalDielectric 1.96
$end

And the tail of output is shown below:

 ---------------------------------------------------
             TDDFT Excitation Energies
 ---------------------------------------------------

 Excited state   1: excitation energy (eV) =    1.3004
 Total energy for state  1:                 -3487.26825636 au
    Multiplicity: Triplet
    Trans. Mom.:  0.0000 X   0.0000 Y   0.0000 Z
    Strength   :     0.0000000000

 Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:

 FileMan error: End of file reached prematurely reading (3497472) bytes in file FILE_KPORB
 Path: /tmp/qchem-150760/qchem228888/332.0


 Please submit a crash report at q-chem.com/reporter

Please let me know what might be the reason causing such error and how to fix it, thank you very much.

jherbert · June 19, 2024, 2:21pm

Please provide a full input file.

Jingheng · June 19, 2024, 3:45pm

Here is the full input file.

$molecule
0 1
 F         5.27772         4.06485         7.61571
 F         5.74054         2.65155         2.36717
 F         6.08521         5.12657         1.73018
 F         5.50278         6.56013         6.95833
 F         5.21309         1.49880         6.86584
 F         5.95425         8.39870         5.06120
 F         5.35770         0.80748         4.26587
 F         6.27090         7.68894         2.48266
 C         5.39932         3.75936         6.31768
 C         5.72516         4.42319         3.98448
 C         5.58968         4.79384         5.35618
 C         5.64351         3.05039         3.64220
 C         5.87467         7.11348         4.73173
 C         5.45905         2.09450         4.59848
 C         6.02636         6.73707         3.39399
 C         5.35151         2.45439         5.94667
 C         5.65632         6.16671         5.69062
 C         5.94160         5.44303         3.02559
 C         9.02460         3.26759         3.66572
 C         8.82451         2.80539         5.01652
 C         9.13507         5.59030         4.46026
 C         8.80208         3.75044         6.06686
 C         8.92761         5.13546         5.80558
 C         9.19680         4.64164         3.40444
 C         8.62009         3.29738         7.41766
 C         9.39046         5.10737         2.06932
 C         8.49395         2.92280         8.55160
 C         8.36896         2.49701         9.91808
 C         8.82820         6.10250         6.84807
 C         9.80742         6.02412        -0.36579
 C         8.63472         1.42056         5.25428
 C         9.01492         2.30061         2.61538
 C         9.56326         5.53286         0.96411
 C         8.79548         0.98319         2.87666
 C         8.59298         0.52844         4.20918
 C         9.26114         6.97696         4.22224
 C         8.92750         7.44375         6.57635
 C         9.15669         7.88567         5.24906
 C         9.64687         7.38367        -0.64013
 C         7.26452         1.77017        10.33874
 C        10.28704         6.95842        -2.93675
 C        10.17991         5.13912        -1.38738
 C        10.42781         5.61164        -2.65980
 C         9.89531         7.83988        -1.92823
 C         8.15891         1.65885        12.57266
 C         9.37924         2.81292        10.83255
 C         7.15939         1.36469        11.67909
 C         9.26656         2.37644        12.16507
 C         2.50728         5.85974         3.67617
 C         2.24303         3.55676         4.49815
 C         2.44522         4.47877         3.43997
 C         2.41921         6.36576         5.02436
 C         2.12739         4.06095         5.84817
 C         1.93123         3.12066         6.90817
 C         2.22178         5.44181         6.09821
 C         2.67880         6.80732         2.61800
 C         2.67224         3.97437         2.11634
 C         3.29353         2.99613        -0.24560
 C         2.55522         7.76508         5.25167
 C         2.10187         5.91684         7.43856
 C         1.98622         1.28300         5.32222
 C         2.17154         2.15007         4.27972
 C         2.94569         3.53922         1.03727
 C         3.30118         3.83280        -1.36909
 C         1.96025         6.25640         8.59079
 C         2.79479         8.13513         2.87666
 C         2.75795         8.63393         4.21440
 C         1.67829         6.60341         9.94943
 C         3.61087         3.30778        -2.62845
 C         1.87649         1.78009         6.64689
 C         3.62654         1.64909        -0.38669
 C         3.92146         1.96069        -2.76170
 C         3.94498         1.14045        -1.63821
 C         1.06079         7.22835        12.62491
 C         2.68866         6.95777        10.85345
 C         2.38624         7.27047        12.16245
 C         0.35747         6.57777        10.40667
 C         0.05261         6.90303        11.74441
 H         8.67955         5.78964         7.82021
 H         8.52678         1.07873         6.22203
 H         9.17684         2.60545         1.64282
 H         8.77576         0.30570         2.09843
 H         8.41466        -0.47156         4.39143
 H         9.43443         7.31352         3.26218
 H         8.83516         8.13212         7.33966
 H         9.24565         8.89483         5.05231
 H         9.34907         8.03760         0.10062
 H         6.52011         1.52748         9.66645
 H        10.47148         7.31191        -3.88862
 H        10.26899         4.13069        -1.18695
 H        10.71840         4.95935        -3.40485
 H         9.78882         8.84379        -2.14232
 H         8.08260         1.34288        13.55213
 H        10.20017         3.36147        10.53223
 H         6.32649         0.84293        11.99384
 H        10.01516         2.59344        12.84147
 H         1.83017         3.45731         7.87847
 H         2.71497         6.47585         1.64135
 H         2.49991         8.13000         6.21541
 H         1.92628         0.26808         5.14509
 H         2.26091         1.77969         3.32063
 H         3.07860         4.83543        -1.26797
 H         2.91167         8.79582         2.09254
 H         2.88327         9.64185         4.39722
 H         3.60852         3.92140        -3.45820
 H         1.75301         1.11681         7.42782
 H         3.63617         1.03063         0.43941
 H         4.13440         1.56887        -3.69238
 H         4.20131         0.14561        -1.73619
 H         0.84486         7.43848        13.61195
 H         3.67032         6.98510        10.53623
 H         3.14354         7.53877        12.81017
 H        -0.40236         6.31809         9.75841
 H        -0.92842         6.89734        12.06468
$end

$rem
job_type sp 
rpa 2
cis_n_roots 10
METHOD wb97xd
sym_ignore  true
BASIS  6-311++G**
UNRESTRICTED 0
SCF_CONVERGENCE 8
THRESH 12
MAX_SCF_CYCLES  500
MAX_CIS_CYCLES  100
gui 2
XC_GRID  000120000194
SOLVENT_METHOD PCM
pbht_analysis 1
mem_static 2000
dft_d d3_bj
$end

$pcm
Nonequilibrium
Theory IEFPCM
statespecific perturb
$end

$solvent
Dielectric 3.0
OpticalDielectric 1.96 
$end

kaushik · June 20, 2024, 6:56am

Given that your system is very large, I tested a smaller system, the one used in Example 7.161 in Q-Chem Manual (7.11.13 Examples‣ 7.11 The ADC( n ) Family of Correlated Excited-State Methods ‣ Chapter 7 Open-Shell and Excited-State Methods ‣ Q-Chem 6.2 User’s Manual) with the same REM settings as in your input. The calculation finished without any crash with the latest Q-Chem (version 6.2.0) but, with Q-Chem 6.0.0, it does crash with the error you reported. So, it seems the related bug has been fixed in the latest Q-Chem.

jherbert · June 20, 2024, 1:00pm

I suspect this may be a memory problem, I am running it to check but it’s held up in the queue. Meantime, try increasing MEM_TOTAL to the physical limit on your hardware. The file in question has to do with TDDFT in a truncated excitation space, which you are not using, so it’s odd that Q-Chem is attempting to read that file.

Jingheng · June 21, 2024, 6:53am

Thank you. I found an alternative way to avoid this bug via setting rpa to 1 when using Q-Chem 6.0.2. Only pure TDDFT calculation crashes with such error.

Jingheng · June 21, 2024, 7:18am

Thank you. I will try.

jherbert · June 21, 2024, 3:50pm

Your original input is not pure DFT, however. What are the parameters of this crash? It does look like a bug.

RPA = 2 (as in your original input) skips the Tamm-Dancoff approximation and proceeds directly to full TDDFT. That option (as opposed to RPA = 0 or 1) may not be well tested with all possible combinations of inputs, it would be useful if you could track down the precise combination that leads to the crash, perhaps using a toy molecule.

Jingheng · June 21, 2024, 4:48pm

Sorry, the word “pure” I used is not accurate. When direct TDDFT crashes with this error, TDA+TDDFT (rpa=1) can finish successfully with the same parameters. I do plan to do more tests later. I would let you know the results if I found anything.

jherbert · June 21, 2024, 5:02pm

Thanks. I suspect RPA=2 may be incompatible with some of your input options (PCM maybe, or PBHT analysis), in which case that’s a bug but probably also an easy one to fix so please let us know what you find.

Jingheng · June 22, 2024, 3:37pm

I have tested several options, including RPA, PBHT_analysis and solvent_method. When RPA=2 and PBHT_analysis=1, the job crashes. However, jobs finished successfully with other combinations of parameters. So you are right, RPA=2 is incompatible with PBHT analysis while RPA=0/1 works fine.

jherbert · June 22, 2024, 4:14pm

Thanks for doing this testing. The PBHT analysis tool is undergoing a major overhaul (by me) for an upcoming release, so I will add this to my set of tests.