FriendsofECCE/ECCE

G03/9 parser: TD-DFT jobs show up as failed.

Closed this issue · 6 comments

[example was due to other bug]

All TD-DFT jobs -- but not only TD-DFT jobs -- seem to suffer. The following triggers the bug.

1 %nprocshared=8
 2 %Mem=800000000
 3 %Chk=acetone.chk
 4 #P rPBE1PBE/6-31g 6D 10F  NoSymm  Punch=(MO) Pop=(full) td=(nstates=6)
 5 
 6 acetone
 7 
 8 0 1 ! charge and multiplicity
 9  C     0.00000     0.00000     0.00000
10  H     -0.675500     -0.675500     0.675500
11  H     0.675500     -0.675500     -0.675500
12  H     -0.675500     0.675500     -0.675500
13  C     0.889119     0.889119     0.889119
14  C     1.87815     0.244735     1.87815
15  H     2.64093     -0.419392     1.28993
16  H     2.45500     1.08342     2.45500
17  H     1.28993     -0.419392     2.64093
18  O     0.791802     2.38279     0.791802
19 

eccejobmonitor.log.24706:

[EAM12][EAM1VEC]
begin=UHF\-AM1
end=Energy
frequency=all
script=gaussian-03.energy
[END]
Wed Jun 28 14:02:13 2017: JobWait: waiting (max 60 seconds) for shell job 24595 ...
Wed Jun 28 14:02:13 2017: JobCheck: shell job 24595 enqueued (running)
Wed Jun 28 14:02:13 2017: JobCheck: state change from 8 to 2
Wed Jun 28 14:02:13 2017: SEND: ^A0  12jmSTATUS^@301
Wed Jun 28 14:02:13 2017: SEND: ^A0 805jmPROP^@7472^@GEOMTRACE^@1^@      1          6           0        0.000000    0.000000    0.000000^B      2          1           0       -0.675500   -0.675500    0.675500^B      3          1           0        0.675500   -0.675500   -0.675500^B      4          1           0       -0.675500    0.675500   -0.675500^B      5          6           0        0.889119    0.889119    0.889119^B      6          6           0        1.878150    0.244735    1.878150^B      7          1           0        2.640930   -0.419392    1.289930^B      8          1           0        2.455000    1.083420    2.455000^B      9          1           0        1.289930   -0.419392    2.640930^B     10          8           0        0.791802    2.382790    0.791802^B ---------------------------------------------------------------------^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  71jmPROP^@8600^@PNTGRP^@1^@ Full point group                 CS      NOp   2^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  81jmPROP^@12940^@RMSDP^@1^@ RMSDP=3.00D-02 MaxDP=2.74D-01              OVMax= 6.13D-01^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  94jmPROP^@13043^@DELTAE^@1^@ E= -192.678747388957     Delta-E=       -0.043795429034 Rises=F Damp=T^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  81jmPROP^@13493^@RMSDP^@2^@ RMSDP=6.41D-03 MaxDP=5.59D-02 DE=-4.38D-02 OVMax= 5.12D-01^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  94jmPROP^@13596^@DELTAE^@2^@ E= -192.756144648676     Delta-E=       -0.077397259719 Rises=F Damp=F^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  81jmPROP^@14033^@RMSDP^@3^@ RMSDP=1.10D-02 MaxDP=8.45D-02 DE=-7.74D-02 OVMax= 2.75D-01^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  94jmPROP^@14136^@DELTAE^@3^@ E= -192.587111608543     Delta-E=        0.169033040133 Rises=F Damp=F^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  81jmPROP^@14593^@RMSDP^@4^@ RMSDP=7.20D-03 MaxDP=6.52D-02 DE= 1.69D-01 OVMax= 1.93D-01^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  94jmPROP^@14696^@DELTAE^@4^@ E= -192.780125700019     Delta-E=       -0.193014091476 Rises=F Damp=F^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  81jmPROP^@15236^@RMSDP^@5^@ RMSDP=1.82D-03 MaxDP=1.89D-02 DE=-1.93D-01 OVMax= 2.28D-02^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  94jmPROP^@15339^@DELTAE^@5^@ E= -192.790900590685     Delta-E=       -0.010774890667 Rises=F Damp=F^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  81jmPROP^@15909^@RMSDP^@6^@ RMSDP=1.28D-04 MaxDP=1.13D-03 DE=-1.08D-02 OVMax= 1.73D-03^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  94jmPROP^@16012^@DELTAE^@6^@ E= -192.790947889136     Delta-E=       -0.000047298451 Rises=F Damp=F^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  81jmPROP^@16651^@RMSDP^@7^@ RMSDP=3.96D-05 MaxDP=3.36D-04 DE=-4.73D-05 OVMax= 3.54D-04^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  94jmPROP^@16754^@DELTAE^@7^@ E= -192.790949233518     Delta-E=       -0.000001344381 Rises=F Damp=F^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  81jmPROP^@17317^@RMSDP^@8^@ RMSDP=8.11D-06 MaxDP=6.84D-05 DE=-1.34D-06 OVMax= 9.22D-05^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  94jmPROP^@17491^@DELTAE^@8^@ E= -192.790940359721     Delta-E=        0.000008873797 Rises=F Damp=F^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  81jmPROP^@17888^@RMSDP^@9^@ RMSDP=8.11D-06 MaxDP=6.84D-05 DE= 8.87D-06 OVMax= 7.97D-05^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  94jmPROP^@17991^@DELTAE^@9^@ E= -192.790940352212     Delta-E=        0.000000007509 Rises=F Damp=F^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  82jmPROP^@18408^@RMSDP^@10^@ RMSDP=3.59D-06 MaxDP=3.86D-05 DE= 7.51D-09 OVMax= 1.05D-04^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  95jmPROP^@18511^@DELTAE^@10^@ E= -192.790940367814     Delta-E=       -0.000000015602 Rises=F Damp=F^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  82jmPROP^@18948^@RMSDP^@11^@ RMSDP=1.44D-06 MaxDP=1.45D-05 DE=-1.56D-08 OVMax= 3.24D-05^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  95jmPROP^@19051^@DELTAE^@11^@ E= -192.790940372134     Delta-E=       -0.000000004320 Rises=F Damp=F^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  82jmPROP^@19508^@RMSDP^@12^@ RMSDP=1.72D-07 MaxDP=1.10D-06 DE=-4.32D-09 OVMax= 1.95D-06^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  95jmPROP^@19611^@DELTAE^@12^@ E= -192.790940372172     Delta-E=       -0.000000000038 Rises=F Damp=F^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  82jmPROP^@20088^@RMSDP^@13^@ RMSDP=3.17D-08 MaxDP=2.31D-07 DE=-3.77D-11 OVMax= 3.62D-07^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  95jmPROP^@20191^@DELTAE^@13^@ E= -192.790940372174     Delta-E=       -0.000000000002 Rises=F Damp=F^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  82jmPROP^@20688^@RMSDP^@14^@ RMSDP=1.17D-08 MaxDP=9.60D-08 DE=-2.27D-12 OVMax= 1.23D-07^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  95jmPROP^@20791^@DELTAE^@14^@ E= -192.790940372172     Delta-E=        0.000000000002 Rises=F Damp=F^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  82jmPROP^@21334^@RMSDP^@15^@ RMSDP=3.75D-09 MaxDP=3.34D-08 DE= 1.65D-12 OVMax= 4.86D-08^B
Wed Jun 28 14:02:13 2017: SEND: ^A0  99jmPROP^@21404^@ESCF1][ESCFVEC^@1^@ SCF Done:  E(RPBE1PBE) =  -192.790940372     A.U. after   15 cycles^B
Wed Jun 28 14:02:23 2017: JobCheck: state change from 2 to 4
Wed Jun 28 14:02:23 2017: FileReopen: current file position: 116330
Wed Jun 28 14:02:23 2017: JobOutputGet: read 1892 lines from g03.g03out
Wed Jun 28 14:02:23 2017: FATAL ERROR: JobOutputGet: end of file encountered while reading parse type NULL3
Wed Jun 28 14:02:23 2017: SEND: ^A0  82jmERROR^@fatal^@JobOutputGet: end of file encountered while reading parse type NULL3
Wed Jun 28 14:02:23 2017: eccejobmonitor terminating abnormally, exit status 1

Here's NULL3:

17 [NULL3]
18 Script=gaussian-03.null
19 Begin=Making orbital integer symmetry
20 Frequency=all
21 End=used in FoFDir
22 [END]

From what I can see "Making orbital integer symmetry" ONLY shows up when using TD-DFT.

Furthermore, looking at gaussian-03.null:

# Purpose:
# This script ignores all input. It is used to skip over redundant output
# in geometry optimization-vibration calculations.

So it does nothing, really. The problem is that the rule gets triggered, but the end condition is never met. So what happens if we remove it?

Reran with symm, but still triggered.

Yet here's output from G09X which has the correct stop condition: http://www.iochem-bd.org/conversion/webhelp/l914-d3e15713.html

Fix:
17 [NULL3]
18 Script=gaussian-03.null
19 Begin=Making orbital integer symmetry
20 Frequency=all
21 End=CISAX will form
22 [END]

Changing the scope of the bug to TD-DFT only, and closing.
Will open new issues when other jobs are found to trigger similar bugs.