6
$\begingroup$

I am currently working on time-dependent density functional theory (TDDFT) calculations for both singlet and triplet states using the LC-BLYP functional in GAMESS. I believe I have correctly followed the procedure outlined in the GAMESS manual, however, I am encountering errors when executing my jobs. Below is the input I used for my calculations:

$CONTRL SCFTYP=UHF RUNTYP=energy DFTTYP=BLYP ICHARG=0
TDDFT=EXCITE MAXIT=200 MULT=3 ISPHER=0 $END
$TDDFT nstate=1 iroot=1 mult=3 $END
$DFT LC=.TRUE. $END
$SCF DIRSCF=.t. diis=.t. damp=.t.
soscf=.f. shift=.t. swdiis=1e-4 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$SYSTEM TIMLIM=999999100 MWORDS=500 kdiag=1 $END
$DATA
M100
C1
C 6.0 9.4601514111 -3.4210221430 -0.1167379852
N 7.0 8.3149636903 -4.0761106177 -0.1507301877
C 6.0 7.1818068630 -3.3309087524 -0.1793743193
N 7.0 6.0048734318 -4.0073508619 -0.1392257812
C 6.0 4.7461399311 -3.2754914777 0.0502462674
C 6.0 3.5689225661 -4.0587270868 -0.5232757694
N 7.0 3.5409638968 -5.4182726647 0.0188292560
C 6.0 2.3000795531 -6.1020404419 0.0266871577
C 6.0 1.2170176212 -5.5331221968 0.7250860403
C 6.0 -0.0076211899 -6.1874098905 0.7968606337
C 6.0 -0.1851301643 -7.4338642980 0.1875125669
C 6.0 0.8832066726 -8.0076436076 -0.4992734137
C 6.0 2.1121380558 -7.3489509790 -0.5928301870
C 6.0 4.7485185865 -6.1388241909 -0.3555362735
C 6.0 5.9766574941 -5.4311940482 0.2202552948
N 7.0 7.1109749929 -1.9866286724 -0.2340166142
C 6.0 8.2516425080 -1.3092507159 -0.1754468047
N 7.0 8.2646263084 0.0148392049 -0.1415325733
C 6.0 9.4635919743 0.6209990201 0.0018164069
N 7.0 10.6713320554 0.0124326724 0.0399461698
C 6.0 10.6895491591 -1.3073484340 -0.0190812437
N 7.0 9.4714740907 -2.0168431303 -0.1062269806
N 7.0 11.8358689462 -1.9895264522 0.0176778242
C 6.0 11.7254046599 -3.3150960928 -0.0115649683
O 8.0 12.9073469702 -3.9472839532 0.0412174513
C 6.0 12.8904835813 -5.3707479378 0.0486913737
C 6.0 14.3280216832 -5.8384180594 0.1748934125
F 9.0 14.8992000898 -5.4157047279 1.3152077156
F 9.0 14.3398852846 -7.1895187321 0.1761048616
F 9.0 15.0901469472 -5.4166472375 -0.8472254537
N 7.0 10.6306721942 -4.0736906408 -0.0759199453
N 7.0 9.4547076481 1.9714635261 0.1316701632
C 6.0 10.6567617399 2.7035275059 0.5436138128
C 6.0 10.7044741710 4.0915801001 -0.0970535280
N 7.0 9.4729394798 4.8166407960 0.1903389554
C 6.0 9.4706413071 6.2288114851 0.0542882987
C 6.0 10.4895072961 6.9288356545 -0.6128636725
C 6.0 10.4667217263 8.3246819545 -0.6767670299
C 6.0 9.4322160203 9.0497260050 -0.0892989439
C 6.0 8.4092297613 8.3586068954 0.5692890247
C 6.0 8.4306325121 6.9700770627 0.6487235559
C 6.0 8.3143276805 4.0982573250 -0.3496808555
C 6.0 8.1971576191 2.7104758849 0.2784415657
H 1.0 4.5829590768 -3.1079029156 1.1260039114
H 1.0 4.8373621466 -2.3045088079 -0.4344906893
H 1.0 2.6431632096 -3.5383617133 -0.2726255921
H 1.0 3.6467379968 -4.0846547359 -1.6271347774
H 1.0 1.3576708376 -4.5887133060 1.2437996112
H 1.0 -0.8253033198 -5.7285894045 1.3477626552
H 1.0 -1.1415464016 -7.9452255092 0.2481623685
H 1.0 0.7610260462 -8.9718927592 -0.9870118509
H 1.0 2.9196579273 -7.8090306897 -1.1534952167
H 1.0 4.8535202252 -6.2283619005 -1.4548060638
H 1.0 4.7145831597 -7.1484865881 0.0611125340
H 1.0 6.8952526896 -5.8940736131 -0.1362372502
H 1.0 5.9512958451 -5.5197851864 1.3176688753
H 1.0 12.3118871230 -5.7569699270 0.8916471840
H 1.0 12.4651457305 -5.7669448303 -0.8780225460
H 1.0 10.6460028894 2.8170206903 1.6387575914
H 1.0 11.5298258500 2.1167019470 0.2657150809
H 1.0 11.5490002018 4.6361287588 0.3360406323
H 1.0 10.8876815069 3.9902729885 -1.1834657220
H 1.0 11.2964511520 6.3912358726 -1.1001553454
H 1.0 11.2672173162 8.8433637120 -1.1991867457
H 1.0 9.4167919399 10.1343486686 -0.1439285327
H 1.0 7.6020386172 8.9063685776 1.0489946086
H 1.0 7.6598390130 6.4474747022 1.2076565761
H 1.0 8.3914933837 3.9994412622 -1.4488079527
H 1.0 7.4011027951 4.6567227033 -0.1336427528
H 1.0 7.4024853684 2.1354171491 -0.1931950409
H 1.0 7.9623308472 2.8144878053 1.3492491711
$END

The log file indicates the following error:

----------------------
TDDFT INPUT PARAMETERS
----------------------
NSTATE= 1 IROOT = 1 MULT = 3
ddikick.x: application process 11 quit unexpectedly.
MAXVEC= 50 NTRIAL= 1 CNVTOL= 1.00E-07
TDPRP = F TRNSD = F UNRLX = F
ALTRN = F FED = F
IFEDAT= 0 0 0 0
TAMMD = F TPA = F
ALPHA = F BETA = F
PFREQ = 0.00 0.00
NRAD= 48 NLEB= 110
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).

Has anyone experienced similar issues, or can provide insights on what might be going wrong? Any suggestions on how to resolve this error would be greatly appreciated. Thank you in advance for your help!

$\endgroup$
2
  • 1
    $\begingroup$ have you checked the SCF part in the output file? Search ITER EX and check if the SCF is converged normally. If the SCF is accomplished, you need to show more output information so that we may find what is the real error. $\endgroup$
    – jxzou
    Commented May 3 at 8:28
  • $\begingroup$ Thank you for your time, Unfortunately gamess only sets the input commands and flags and dies! without starting any calculation. $\endgroup$ Commented May 7 at 1:04

1 Answer 1

0
$\begingroup$

It appears you missed a white space before each input group marker

@Alireza, I tried to do a local run using the input you gave:

$CONTRL SCFTYP=UHF RUNTYP=energy DFTTYP=BLYP ICHARG=0
TDDFT=EXCITE MAXIT=200 MULT=3 ISPHER=0 $END
$TDDFT nstate=1 iroot=1 mult=3 $END
$DFT LC=.TRUE. $END
$SCF DIRSCF=.t. diis=.t. damp=.t.
soscf=.f. shift=.t. swdiis=1e-4 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$SYSTEM TIMLIM=999999100 MWORDS=500 kdiag=1 $END
$DATA
M100
C1
C 6.0 9.4601514111 -3.4210221430 -0.1167379852
N 7.0 8.3149636903 -4.0761106177 -0.1507301877
C 6.0 7.1818068630 -3.3309087524 -0.1793743193
N 7.0 6.0048734318 -4.0073508619 -0.1392257812
C 6.0 4.7461399311 -3.2754914777 0.0502462674
C 6.0 3.5689225661 -4.0587270868 -0.5232757694
N 7.0 3.5409638968 -5.4182726647 0.0188292560
C 6.0 2.3000795531 -6.1020404419 0.0266871577
C 6.0 1.2170176212 -5.5331221968 0.7250860403
C 6.0 -0.0076211899 -6.1874098905 0.7968606337
C 6.0 -0.1851301643 -7.4338642980 0.1875125669
C 6.0 0.8832066726 -8.0076436076 -0.4992734137
C 6.0 2.1121380558 -7.3489509790 -0.5928301870
C 6.0 4.7485185865 -6.1388241909 -0.3555362735
C 6.0 5.9766574941 -5.4311940482 0.2202552948
N 7.0 7.1109749929 -1.9866286724 -0.2340166142
C 6.0 8.2516425080 -1.3092507159 -0.1754468047
N 7.0 8.2646263084 0.0148392049 -0.1415325733
C 6.0 9.4635919743 0.6209990201 0.0018164069
N 7.0 10.6713320554 0.0124326724 0.0399461698
C 6.0 10.6895491591 -1.3073484340 -0.0190812437
N 7.0 9.4714740907 -2.0168431303 -0.1062269806
N 7.0 11.8358689462 -1.9895264522 0.0176778242
C 6.0 11.7254046599 -3.3150960928 -0.0115649683
O 8.0 12.9073469702 -3.9472839532 0.0412174513
C 6.0 12.8904835813 -5.3707479378 0.0486913737
C 6.0 14.3280216832 -5.8384180594 0.1748934125
F 9.0 14.8992000898 -5.4157047279 1.3152077156
F 9.0 14.3398852846 -7.1895187321 0.1761048616
F 9.0 15.0901469472 -5.4166472375 -0.8472254537
N 7.0 10.6306721942 -4.0736906408 -0.0759199453
N 7.0 9.4547076481 1.9714635261 0.1316701632
C 6.0 10.6567617399 2.7035275059 0.5436138128
C 6.0 10.7044741710 4.0915801001 -0.0970535280
N 7.0 9.4729394798 4.8166407960 0.1903389554
C 6.0 9.4706413071 6.2288114851 0.0542882987
C 6.0 10.4895072961 6.9288356545 -0.6128636725
C 6.0 10.4667217263 8.3246819545 -0.6767670299
C 6.0 9.4322160203 9.0497260050 -0.0892989439
C 6.0 8.4092297613 8.3586068954 0.5692890247
C 6.0 8.4306325121 6.9700770627 0.6487235559
C 6.0 8.3143276805 4.0982573250 -0.3496808555
C 6.0 8.1971576191 2.7104758849 0.2784415657
H 1.0 4.5829590768 -3.1079029156 1.1260039114
H 1.0 4.8373621466 -2.3045088079 -0.4344906893
H 1.0 2.6431632096 -3.5383617133 -0.2726255921
H 1.0 3.6467379968 -4.0846547359 -1.6271347774
H 1.0 1.3576708376 -4.5887133060 1.2437996112
H 1.0 -0.8253033198 -5.7285894045 1.3477626552
H 1.0 -1.1415464016 -7.9452255092 0.2481623685
H 1.0 0.7610260462 -8.9718927592 -0.9870118509
H 1.0 2.9196579273 -7.8090306897 -1.1534952167
H 1.0 4.8535202252 -6.2283619005 -1.4548060638
H 1.0 4.7145831597 -7.1484865881 0.0611125340
H 1.0 6.8952526896 -5.8940736131 -0.1362372502
H 1.0 5.9512958451 -5.5197851864 1.3176688753
H 1.0 12.3118871230 -5.7569699270 0.8916471840
H 1.0 12.4651457305 -5.7669448303 -0.8780225460
H 1.0 10.6460028894 2.8170206903 1.6387575914
H 1.0 11.5298258500 2.1167019470 0.2657150809
H 1.0 11.5490002018 4.6361287588 0.3360406323
H 1.0 10.8876815069 3.9902729885 -1.1834657220
H 1.0 11.2964511520 6.3912358726 -1.1001553454
H 1.0 11.2672173162 8.8433637120 -1.1991867457
H 1.0 9.4167919399 10.1343486686 -0.1439285327
H 1.0 7.6020386172 8.9063685776 1.0489946086
H 1.0 7.6598390130 6.4474747022 1.2076565761
H 1.0 8.3914933837 3.9994412622 -1.4488079527
H 1.0 7.4011027951 4.6567227033 -0.1336427528
H 1.0 7.4024853684 2.1354171491 -0.1931950409
H 1.0 7.9623308472 2.8144878053 1.3492491711
$END

That gave me a error right at the outset, as you reported. Bellow I copied the full output I got:

1 : alireza
2 : 01
3 : 2
----- GAMESS execution script 'rungms' -----
This job is running on host acer
under operating system Linux at sáb 25 mai 2024 12:48:21 -03
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem     1K-blocks      Used Available Use% Mounted on
/dev/sda3      959783984 141522844 769433032  16% /
GAMESS temporary binary files will be written to /tmp
GAMESS supplementary output files will be written to /home/user/gamess/restart
Copying input file /home/user/Documentos/teste/alireza.inp to your run's scratch directory...
cp /home/user/Documentos/teste/alireza.inp /tmp/alireza.F05
unset echo
setenv NO_STOP_MESSAGE 1
setenv AUXDATA /home/user/gamess/auxdata
setenv EXTBAS /dev/null
setenv NUCBAS /home/user/Documentos/teste/alireza.nucbas
setenv EXTCAB /home/user/gamess/auxdata/AUXBAS/auxdef21
setenv POSBAS /home/user/Documentos/teste/alireza.posbas
setenv DFTBPAR /home/user/gamess/auxdata/DFTB
setenv ERICFMT /home/user/gamess/auxdata/ericfmt.dat
setenv MCPPATH /home/user/gamess/auxdata/MCP
setenv BASPATH /home/user/gamess/auxdata/BASES
setenv QUANPOL /home/user/gamess/auxdata/QUANPOL
setenv MAKEFP /home/user/gamess/restart/alireza.efp
setenv GAMMA /home/user/gamess/restart/alireza.gamma
setenv TRAJECT /home/user/gamess/restart/alireza.trj
setenv RESTART /home/user/gamess/restart/alireza.rst
setenv QMWAVE /home/user/gamess/restart/alireza.qmw
setenv MDDIP /home/user/gamess/restart/alireza.dip
setenv OPTHES1 /home/user/gamess/restart/alireza.hs1
setenv OPTHES2 /home/user/gamess/restart/alireza.hs2
setenv FCIDUMP /home/user/gamess/restart/alireza.FCIDUMP
setenv XYZ /tmp/alireza.xyz
setenv IRCDATA /tmp/alireza.F04
setenv INPUT /tmp/alireza.F05
setenv PUNCH /home/user/gamess/restart/alireza.dat
setenv NAMDRST /home/user/gamess/restart/alireza.namdrst
setenv AOINTS /tmp/alireza.F08
setenv MOINTS /tmp/alireza.F09
setenv DICTNRY /tmp/alireza.F10
setenv DRTFILE /tmp/alireza.F11
setenv CIVECTR /tmp/alireza.F12
setenv CASINTS /tmp/alireza.F13
setenv CIINTS /tmp/alireza.F14
setenv WORK15 /tmp/alireza.F15
setenv WORK16 /tmp/alireza.F16
setenv CSFSAVE /tmp/alireza.F17
setenv FOCKDER /tmp/alireza.F18
setenv WORK19 /tmp/alireza.F19
setenv DASORT /tmp/alireza.F20
setenv DIABDAT /tmp/alireza.F21
setenv DFTINTS /tmp/alireza.F21
setenv DFTGRID /tmp/alireza.F22
setenv JKFILE /tmp/alireza.F23
setenv ORDINT /tmp/alireza.F24
setenv EFPIND /tmp/alireza.F25
setenv PCMDATA /tmp/alireza.F26
setenv PCMINTS /tmp/alireza.F27
setenv SVPWRK1 /tmp/alireza.F26
setenv SVPWRK2 /tmp/alireza.F27
setenv COSCAV /tmp/alireza.F26
setenv COSDATA /home/user/gamess/restart/alireza.cosmo
setenv COSPOT /home/user/gamess/restart/alireza.pot
setenv MLTPL /tmp/alireza.F28
setenv MLTPLT /tmp/alireza.F29
setenv DAFL30 /tmp/alireza.F30
setenv SOINTX /tmp/alireza.F31
setenv SOINTY /tmp/alireza.F32
setenv SOINTZ /tmp/alireza.F33
setenv SORESC /tmp/alireza.F34
setenv RISM01 /tmp/alireza.F26R
setenv RISM02 /tmp/alireza.F27R
setenv QOPWRF /tmp/alireza.wrf
setenv GCILIST /tmp/alireza.F37
setenv HESSIAN /tmp/alireza.F38
setenv QMMMTEI /tmp/alireza.F39
setenv SOCCDAT /tmp/alireza.F40
setenv AABB41 /tmp/alireza.F41
setenv BBAA42 /tmp/alireza.F42
setenv BBBB43 /tmp/alireza.F43
setenv REMD /tmp/alireza.F44
setenv UNV /tmp/alireza.F45
setenv UNPV /tmp/alireza.F46
setenv MCQD50 /tmp/alireza.F50
setenv MCQD51 /tmp/alireza.F51
setenv MCQD52 /tmp/alireza.F52
setenv MCQD53 /tmp/alireza.F53
setenv MCQD54 /tmp/alireza.F54
setenv MCQD55 /tmp/alireza.F55
setenv MCQD56 /tmp/alireza.F56
setenv MCQD57 /tmp/alireza.F57
setenv MCQD58 /tmp/alireza.F58
setenv MCQD59 /tmp/alireza.F59
setenv MCQD60 /tmp/alireza.F60
setenv MCQD61 /tmp/alireza.F61
setenv MCQD62 /tmp/alireza.F62
setenv MCQD63 /tmp/alireza.F63
setenv MCQD64 /tmp/alireza.F64
setenv NMRINT1 /tmp/alireza.F61
setenv NMRINT2 /tmp/alireza.F62
setenv NMRINT3 /tmp/alireza.F63
setenv NMRINT4 /tmp/alireza.F64
setenv NMRINT5 /tmp/alireza.F65
setenv NMRINT6 /tmp/alireza.F66
setenv DCPHFH2 /tmp/alireza.F67
setenv DCPHF21 /tmp/alireza.F68
setenv ELNUINT /tmp/alireza.F67
setenv NUNUINT /tmp/alireza.F68
setenv GVVPT /tmp/alireza.F69
setenv NUMOIN /tmp/alireza.F69
setenv NUMOCAS /tmp/alireza.F70
setenv NUELMO /tmp/alireza.F71
setenv NUELCAS /tmp/alireza.F72
setenv EPOVRLP /tmp/alireza.F73
setenv RIVMAT /tmp/alireza.F51
setenv RIT2A /tmp/alireza.F52
setenv RIT3A /tmp/alireza.F53
setenv RIT2B /tmp/alireza.F54
setenv RIT3B /tmp/alireza.F55
setenv KI /tmp/alireza.F47
setenv BI /tmp/alireza.F48
setenv PRMERI /tmp/alireza.F49
setenv TRSERI /tmp/alireza.F50
setenv PVP /tmp/alireza.F51
setenv TPVPI /tmp/alireza.F52
setenv TPVPJ /tmp/alireza.F53
setenv PPVPP /tmp/alireza.F54
setenv TPPVPP /tmp/alireza.F55
setenv DEN2P1 /tmp/alireza.F70
setenv DEN2P2 /tmp/alireza.F71
setenv DEN2P3 /tmp/alireza.F72
setenv DEN2P4 /tmp/alireza.F73
setenv DEN2NM /tmp/alireza.F74
setenv DEN2OPT /tmp/alireza.F75
setenv GMCREF /tmp/alireza.F70
setenv GMCO2R /tmp/alireza.F71
setenv GMCROC /tmp/alireza.F72
setenv GMCOOC /tmp/alireza.F73
setenv GMCCC0 /tmp/alireza.F74
setenv GMCHMA /tmp/alireza.F75
setenv GMCEI1 /tmp/alireza.F76
setenv GMCEI2 /tmp/alireza.F77
setenv GMCEOB /tmp/alireza.F78
setenv GMCEDT /tmp/alireza.F79
setenv GMCERF /tmp/alireza.F80
setenv GMCHCR /tmp/alireza.F81
setenv GMCGJK /tmp/alireza.F82
setenv GMCGAI /tmp/alireza.F83
setenv GMCGEO /tmp/alireza.F84
setenv GMCTE1 /tmp/alireza.F85
setenv GMCTE2 /tmp/alireza.F86
setenv GMCHEF /tmp/alireza.F87
setenv GMCMOL /tmp/alireza.F88
setenv GMCMOS /tmp/alireza.F89
setenv GMCWGT /tmp/alireza.F90
setenv GMCRM2 /tmp/alireza.F91
setenv GMCRM1 /tmp/alireza.F92
setenv GMCR00 /tmp/alireza.F93
setenv GMCRP1 /tmp/alireza.F94
setenv GMCRP2 /tmp/alireza.F95
setenv GMCVEF /tmp/alireza.F96
setenv GMCDIN /tmp/alireza.F97
setenv GMC2SZ /tmp/alireza.F98
setenv GMCCCS /tmp/alireza.F99
unset echo
 
Assuming a single but multicore node.
 
/home/user/gamess/ddikick.x /home/user/gamess/gamess.01.x alireza -ddi 1 2 acer:cpus=2 -scr /tmp

 Distributed Data Interface kickoff program.
 Initiating 2 compute processes on 1 nodes to run the following command:
 /home/user/gamess/gamess.01.x alireza 

          *******************************************************
          *                                                     *
          *          GAMESS VERSION = 30 SEP 2023 (R2)          *
          *                                                     *
          *              doi.org/10.1063/5.0005188              *
          *                                                     *
          **************** 64 BIT LINUX VERSION *****************

  GAMESS HAS BEEN MADE POSSIBLE WITH IMPORTANT CONTRIBUTIONS FROM
  THE FOLLOWING INDIVIDUALS (IN ALPHABETICAL ORDER):

     IVANA ADAMOVIC, CHRISTINE AIKENS, TOMOKO AKAMA,
     MELISA ALKAN, YURI ALEXEEV, YURIKO AOKI, POOJA ARORA,
     TOSHIO ASADA, ANDREY ASADCHEV, KIM K. BALDRIDGE,
     PRADIPTA BANDYOPADHYAY, TAYLOR A. BARNES, MARIA BARYSZ,
     ROB BELL, JONATHAN BENTZ, COLLEEN BERTONI,
     JERRY A. BOATZ, BRETT BODE, KURT BRORSEN, KURT R. BRORSEN,
     LAIMUTIS BYTAUTAS, CALEB CARLIN, LAURA CARRINGTON,
     GALINA CHABAN, BENOIT CHAMPAGNE, WEI CHEN, MAHITO CHIBA,
     DAN CHIPMAN, CHEOL HO CHOI, TANNER CULPITT,
     DIPAYAN DATTA, PAUL DAY, ALBERT DEFUSCO,
     NUWAN DESILVA, J. EMILIANO DEUSTUA,
     TIM DUDLEY, MICHEL DUPUIS, STEVEN T. ELBERT,
     DMITRI FEDOROV, KATHERINE FERRERAS, MICHAEL FILATOV,
     ALEX FINDLATER,GRAHAM FLETCHER, MARK FREITAG,
     CHRISTIAN FRIEDL, DAVID GARMER, 
     IGOR S. GERASIMOV, KURT GLAESEMANN,
     MARK S. GORDON, JEFFREY R. GOUR, FENG LONG GU,
     EMILIE B. GUIDEZ, ANASTASIA GUNINA, SHARON HAMMES-SCHIFFER,
     MASATAKE HARUTA, KIMIHIKO HIRAO, YASUHIRO IKABATA,
     TZVETELIN IORDANOV, STEPHAN IRLE, KAZUYA ISHIMURA,
     JOE IVANIC, FRANK JENSEN, JAN H. JENSEN, VISVALDAS KAIRYS,
     MUNEAKI KAMIYA, MICHIO KATOUDA, NAOAKI KAWAKAMI, DAN KEMP,
     BERNARD KIRTMAN, KAZUO KITAURA, MARIUSZ KLOBUKOWSKI,
     MASATO KOBAYASHI, KONSTANTIN KOMAROV, PRAKASHAN KORAMBATH,
     JACEK KORCHOWIEC, SHIRO KOSEKI, KAROL KOWALSKI,
     JIMMY KROMANN, STANISLAW A. KUCHARSKI, HENRY KURTZ,
     SAROM SOK LEANG, SEUNGHOON LEE, HUI LI, SHUHUA LI, WEI LI,
     JESSE J. LUTZ, ALEKSANDR O. LYKHIN,
     ILIAS MAGOULAS, MARCIN MAKOWSKI,
     JOANI MATO, NIKITA MATSUNAGA, BENEDETTA MENNUCCI,
     GRANT MERRILL, NORIYUKI MINEZAWA, VLADIMIR MIRONOV,
     EISAKU MIYOSHI, JOHN A. MONTGOMERY JR., HIROTOSHI MORI,
     JONATHAN MULLIN, MONIKA MUSIAL, SHIGERU NAGASE,
     TAKESHI NAGATA, HIROMI NAKAI, TAKAHITO NAKAJIMA,
     YUYA NAKAJIMA, HARUYUKI NAKANO, HIROYA NAKATA, SEAN NEDD,
     HEATHER NETZLOFF, KIET A. NGUYEN, YOSHIO NISHIMOTO,
     BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, ROBERTO PEVERATI,
     BUU PHAM, PIOTR PIECUCH, ANNA POMOGAEVA, DAVID POOLE,
     SPENCER PRUITT, OLIVIER QUINET, LUKE ROSKOP,
     KLAUS RUEDENBERG, ANDREW SAND, TOSAPORN SATTASATHUCHANA,
     NOZOMI SAWADA, MICHAEL W. SCHMIDT, PATRICK E. SCHNEIDER,
     JUNJI SEINO, PRACHI SHARMA, JUN SHEN, JIM SHOEMAKER,
     GEORGE SCHOENDORFF, YINAN SHU, DEJUN SI, JONATHAN SKONE,
     LYUDMILA SLIPCHENKO, TONY SMITH, JIE SONG, MARK SPACKMAN,
     CASPER STEINMANN, WALT STEVENS, PEIFENG SU, SHUJUN SU,
     CHET SWALINA, CHINAMI TAKASHIMA, TETSUYA TAKETSUGU,
     ZHEN TAO, NANDUN THELLAMUREGE, SEIKEN TOKURA,
     JACOPO TOMASI, TSUGUKI TOUMA, TAKAO TSUNEDA, HIROAKI UMEDA,
     JORGE LUIS GALVEZ VALLEJO, YALI WANG, SIMON WEBB,
     AARON WEST, THERESA L. WINDUS, MARTA WLOCH,
     PENG XU, KIYOSHI YAGI, SUSUMU YANAGISAWA, YANG YANG,
     SOOHAENG YOO, TAKESHI YOSHIKAWA, FEDERICO ZAHARIEV,
     TOBY ZENG

  WHO ARE SUPPORTED BY THEIR INSTITUTION/UNIVERSITY/COMPANY/GROUP
  (IN ALPHABETICAL ORDER):

     EP ANALYTICS,
     FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX,
     INSTITUTE FOR MOLECULAR SCIENCE, IOWA STATE UNIVERSITY,
     JACKSON STATE UNIVERSITY, JOHANNES KEPLER UNIVERSITY LINZ,
     KYUNGPOOK NATIONAL UNIVERSITY
     KYUSHU UNIVERSITY, MICHIGAN STATE UNIVERSITY,
     MIE UNIVERSITY, THE MOLECULAR SCIENCES SOFTWARE INSTITUTE,
     MOSCOW STATE UNIVERSITY,
     N. COPERNICUS UNIVERSITY, NAGOYA UNIVERSITY,
     NANJING UNIVERSITY, NAT. INST. OF ADVANCED INDUSTRIAL
     SCIENCE AND TECHNOLOGY, NATIONAL INST. OF STANDARDS AND
     TECHNOLOGY, NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS
     OF RUSSIAN ACADEMY OF SCIENCES, OSAKA PREFECTURE UNIVERSITY,
     PENNSYLVANIA STATE UNIVERSITY, TOKYO INSTITUTE OF TECHNOLOGY,
     UNIVERSITY OF AARHUS, UNIVERSITY OF ALBERTA,
     UNIVERSITY OF CALIFORNIA AT SANTA BARBARA,
     UNIVERSITY OF COPENHAGEN, UNIVERSITY OF IOWA,
     UNIVERSITY OF MEMPHIS, UNIVERSITY OF MINNESOTA,
     UNIVERSITY OF NEBRASKA, UNIVERSITY OF NEW ENGLAND,
     UNIVERSITY OF NOTRE DAME, UNIVERSITY OF PISA,
     UNIVERSITY OF SILESIA, UNIVERSITY OF TOKYO,
     UNIVERSITY OF ZURICH, WASEDA UNIVERSITY,
     YALE UNIVERSITY

  GAMESS SOFTWARE MANAGEMENT TEAM FOR THIS RELEASE:
     MARK S. GORDON (TEAM LEAD),
     BRETT BODE (SENIOR ADVISOR),
     GIUSEPPE BARCA,
     COLLEEN BERTONI,
     KRISTOPHER KEIPERT (ADVISOR),
     SAROM S. LEANG (DEVELOPMENT LEAD),
     BUU PHAM,
     JACKSON HAYES (WEBSITE ADMINISTRATOR),
     PENG XU


 PARALLEL VERSION RUNNING ON        2 PROCESSORS IN        1 NODES.

 EXECUTION OF GAMESS BEGUN 12:48:21 25-MAY-2024    

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD>$CONTRL SCFTYP=UHF RUNTYP=energy DFTTYP=BLYP ICHARG=0                           
 INPUT CARD>TDDFT=EXCITE MAXIT=200 MULT=3 ISPHER=0 $END                                     
 INPUT CARD>$TDDFT nstate=1 iroot=1 mult=3 $END                                             
 INPUT CARD>$DFT LC=.TRUE. $END                                                             
 INPUT CARD>$SCF DIRSCF=.t. diis=.t. damp=.t.                                               
 INPUT CARD>soscf=.f. shift=.t. swdiis=1e-4 $END                                            
 INPUT CARD>$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END                                        
 INPUT CARD>$SYSTEM TIMLIM=999999100 MWORDS=500 kdiag=1 $END                                
 INPUT CARD>$DATA                                                                           
 INPUT CARD>M100                                                                            
 INPUT CARD>C1                                                                              
 INPUT CARD>C 6.0 9.4601514111 -3.4210221430 -0.1167379852                                  
 INPUT CARD>N 7.0 8.3149636903 -4.0761106177 -0.1507301877                                  
 INPUT CARD>C 6.0 7.1818068630 -3.3309087524 -0.1793743193                                  
 INPUT CARD>N 7.0 6.0048734318 -4.0073508619 -0.1392257812                                  
 INPUT CARD>C 6.0 4.7461399311 -3.2754914777 0.0502462674                                   
 INPUT CARD>C 6.0 3.5689225661 -4.0587270868 -0.5232757694                                  
 INPUT CARD>N 7.0 3.5409638968 -5.4182726647 0.0188292560                                   
 INPUT CARD>C 6.0 2.3000795531 -6.1020404419 0.0266871577                                   
 INPUT CARD>C 6.0 1.2170176212 -5.5331221968 0.7250860403                                   
 INPUT CARD>C 6.0 -0.0076211899 -6.1874098905 0.7968606337                                  
 INPUT CARD>C 6.0 -0.1851301643 -7.4338642980 0.1875125669                                  
 INPUT CARD>C 6.0 0.8832066726 -8.0076436076 -0.4992734137                                  
 INPUT CARD>C 6.0 2.1121380558 -7.3489509790 -0.5928301870                                  
 INPUT CARD>C 6.0 4.7485185865 -6.1388241909 -0.3555362735                                  
 INPUT CARD>C 6.0 5.9766574941 -5.4311940482 0.2202552948                                   
 INPUT CARD>N 7.0 7.1109749929 -1.9866286724 -0.2340166142                                  
 INPUT CARD>C 6.0 8.2516425080 -1.3092507159 -0.1754468047                                  
 INPUT CARD>N 7.0 8.2646263084 0.0148392049 -0.1415325733                                   
 INPUT CARD>C 6.0 9.4635919743 0.6209990201 0.0018164069                                    
 INPUT CARD>N 7.0 10.6713320554 0.0124326724 0.0399461698                                   
 INPUT CARD>C 6.0 10.6895491591 -1.3073484340 -0.0190812437                                 
 INPUT CARD>N 7.0 9.4714740907 -2.0168431303 -0.1062269806                                  
 INPUT CARD>N 7.0 11.8358689462 -1.9895264522 0.0176778242                                  
 INPUT CARD>C 6.0 11.7254046599 -3.3150960928 -0.0115649683                                 
 INPUT CARD>O 8.0 12.9073469702 -3.9472839532 0.0412174513                                  
 INPUT CARD>C 6.0 12.8904835813 -5.3707479378 0.0486913737                                  
 INPUT CARD>C 6.0 14.3280216832 -5.8384180594 0.1748934125                                  
 INPUT CARD>F 9.0 14.8992000898 -5.4157047279 1.3152077156                                  
 INPUT CARD>F 9.0 14.3398852846 -7.1895187321 0.1761048616                                  
 INPUT CARD>F 9.0 15.0901469472 -5.4166472375 -0.8472254537                                 
 INPUT CARD>N 7.0 10.6306721942 -4.0736906408 -0.0759199453                                 
 INPUT CARD>N 7.0 9.4547076481 1.9714635261 0.1316701632                                    
 INPUT CARD>C 6.0 10.6567617399 2.7035275059 0.5436138128                                   
 INPUT CARD>C 6.0 10.7044741710 4.0915801001 -0.0970535280                                  
 INPUT CARD>N 7.0 9.4729394798 4.8166407960 0.1903389554                                    
 INPUT CARD>C 6.0 9.4706413071 6.2288114851 0.0542882987                                    
 INPUT CARD>C 6.0 10.4895072961 6.9288356545 -0.6128636725                                  
 INPUT CARD>C 6.0 10.4667217263 8.3246819545 -0.6767670299                                  
 INPUT CARD>C 6.0 9.4322160203 9.0497260050 -0.0892989439                                   
      1000000 WORDS OF MEMORY AVAILABLE
 **** ERROR, NO  $DATA   GROUP WAS FOUND
 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 12:48:21 25-MAY-2024    
                    0  WORDS OF DYNAMIC MEMORY USED
 CPU     0: STEP CPU TIME=     0.02 TOTAL CPU TIME=          0.0 (      0.0 MIN)
 TOTAL WALL CLOCK TIME=          0.0 SECONDS, CPU UTILIZATION IS   275.34%
 DDI Process 1: error code 911
 ddikick.x: application process 1 quit unexpectedly.
 ddikick.x: Fatal error detected.
 The error is most likely to be in the application, so check for
 input errors, disk space, memory needs, application bugs, etc.
 ddikick.x will now clean up all processes, and exit...
 DDI Process 0: terminated upon request.
 ddikick.x: Sending kill signal to DDI processes.
 ddikick.x: Execution terminated due to error(s).
unset echo
----- accounting info -----
Files used on the parent node acer were:
-rw-rw-r-- 1 user user  3637 mai 25 12:48 /tmp/alireza.F05
-rw-rw-r-- 1 user user 32720 mai 25 12:48 /tmp/alireza.F10
ls: No match.
ls: No match.
ls: No match.
sáb 25 mai 2024 12:48:23 -03
0.125u 0.024s 0:01.24 11.2% 0+0k 8+24io 0pf+0w

Notice GAMESS throws the ddikick.x application process quit unexpectedly warning for about anything that goes wrong, so that's not very useful to pinpoint what caused the error. So it's important to paste the full output in the question whenever possible, otherwise people will need to rerun your whole calculation to debug it. In this case I was able to do it, as it happens right at the start. But if it was something only triggered several hours into the calculation, it would become very cumbersome or even not possible to reproduce.

The cue for the actual problem is in this line:

**** ERROR, NO  $DATA   GROUP WAS FOUND

So, GAMESS had a problem parsing your input data group. Placing a whitespace before each input group header/end line, as follows, appears to fix it:

 $CONTRL SCFTYP=UHF RUNTYP=energy DFTTYP=BLYP ICHARG=0
TDDFT=EXCITE MAXIT=200 MULT=3 ISPHER=0 $END
 $TDDFT nstate=1 iroot=1 mult=3 $END
 $DFT LC=.TRUE. $END
 $SCF DIRSCF=.t. diis=.t. damp=.t.
soscf=.f. shift=.t. swdiis=1e-4 $END
 $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $SYSTEM TIMLIM=999999100 MWORDS=500 kdiag=1 $END
 $DATA
M100
C1
C 6.0 9.4601514111 -3.4210221430 -0.1167379852
N 7.0 8.3149636903 -4.0761106177 -0.1507301877
C 6.0 7.1818068630 -3.3309087524 -0.1793743193
N 7.0 6.0048734318 -4.0073508619 -0.1392257812
C 6.0 4.7461399311 -3.2754914777 0.0502462674
C 6.0 3.5689225661 -4.0587270868 -0.5232757694
N 7.0 3.5409638968 -5.4182726647 0.0188292560
C 6.0 2.3000795531 -6.1020404419 0.0266871577
C 6.0 1.2170176212 -5.5331221968 0.7250860403
C 6.0 -0.0076211899 -6.1874098905 0.7968606337
C 6.0 -0.1851301643 -7.4338642980 0.1875125669
C 6.0 0.8832066726 -8.0076436076 -0.4992734137
C 6.0 2.1121380558 -7.3489509790 -0.5928301870
C 6.0 4.7485185865 -6.1388241909 -0.3555362735
C 6.0 5.9766574941 -5.4311940482 0.2202552948
N 7.0 7.1109749929 -1.9866286724 -0.2340166142
C 6.0 8.2516425080 -1.3092507159 -0.1754468047
N 7.0 8.2646263084 0.0148392049 -0.1415325733
C 6.0 9.4635919743 0.6209990201 0.0018164069
N 7.0 10.6713320554 0.0124326724 0.0399461698
C 6.0 10.6895491591 -1.3073484340 -0.0190812437
N 7.0 9.4714740907 -2.0168431303 -0.1062269806
N 7.0 11.8358689462 -1.9895264522 0.0176778242
C 6.0 11.7254046599 -3.3150960928 -0.0115649683
O 8.0 12.9073469702 -3.9472839532 0.0412174513
C 6.0 12.8904835813 -5.3707479378 0.0486913737
C 6.0 14.3280216832 -5.8384180594 0.1748934125
F 9.0 14.8992000898 -5.4157047279 1.3152077156
F 9.0 14.3398852846 -7.1895187321 0.1761048616
F 9.0 15.0901469472 -5.4166472375 -0.8472254537
N 7.0 10.6306721942 -4.0736906408 -0.0759199453
N 7.0 9.4547076481 1.9714635261 0.1316701632
C 6.0 10.6567617399 2.7035275059 0.5436138128
C 6.0 10.7044741710 4.0915801001 -0.0970535280
N 7.0 9.4729394798 4.8166407960 0.1903389554
C 6.0 9.4706413071 6.2288114851 0.0542882987
C 6.0 10.4895072961 6.9288356545 -0.6128636725
C 6.0 10.4667217263 8.3246819545 -0.6767670299
C 6.0 9.4322160203 9.0497260050 -0.0892989439
C 6.0 8.4092297613 8.3586068954 0.5692890247
C 6.0 8.4306325121 6.9700770627 0.6487235559
C 6.0 8.3143276805 4.0982573250 -0.3496808555
C 6.0 8.1971576191 2.7104758849 0.2784415657
H 1.0 4.5829590768 -3.1079029156 1.1260039114
H 1.0 4.8373621466 -2.3045088079 -0.4344906893
H 1.0 2.6431632096 -3.5383617133 -0.2726255921
H 1.0 3.6467379968 -4.0846547359 -1.6271347774
H 1.0 1.3576708376 -4.5887133060 1.2437996112
H 1.0 -0.8253033198 -5.7285894045 1.3477626552
H 1.0 -1.1415464016 -7.9452255092 0.2481623685
H 1.0 0.7610260462 -8.9718927592 -0.9870118509
H 1.0 2.9196579273 -7.8090306897 -1.1534952167
H 1.0 4.8535202252 -6.2283619005 -1.4548060638
H 1.0 4.7145831597 -7.1484865881 0.0611125340
H 1.0 6.8952526896 -5.8940736131 -0.1362372502
H 1.0 5.9512958451 -5.5197851864 1.3176688753
H 1.0 12.3118871230 -5.7569699270 0.8916471840
H 1.0 12.4651457305 -5.7669448303 -0.8780225460
H 1.0 10.6460028894 2.8170206903 1.6387575914
H 1.0 11.5298258500 2.1167019470 0.2657150809
H 1.0 11.5490002018 4.6361287588 0.3360406323
H 1.0 10.8876815069 3.9902729885 -1.1834657220
H 1.0 11.2964511520 6.3912358726 -1.1001553454
H 1.0 11.2672173162 8.8433637120 -1.1991867457
H 1.0 9.4167919399 10.1343486686 -0.1439285327
H 1.0 7.6020386172 8.9063685776 1.0489946086
H 1.0 7.6598390130 6.4474747022 1.2076565761
H 1.0 8.3914933837 3.9994412622 -1.4488079527
H 1.0 7.4011027951 4.6567227033 -0.1336427528
H 1.0 7.4024853684 2.1354171491 -0.1931950409
H 1.0 7.9623308472 2.8144878053 1.3492491711
 $END

I started a calculation in my computer with the fixed input file, and it ran for about one hour without giving any errors. I didn't carry it to the end, though, as the molecule is large (C28H28N11OF3), and it would probably demand too much time to finish.

$\endgroup$

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