MOLECULE label TAY MOL not found

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keyares

MOLECULE label TAY MOL not found

Post by keyares » 20 Mar 2015, 08:25

After running for 17 hours, program ended with this error
Output from 'grep -n ERROR' :
2659: *** ERROR (MOLLAB), MOLECULE label TAY MOL not found on unit 12
2684: --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
2688: Reason: ERROR (MOLLAB) MOLECULE label not found on file

This is my input dal file:
**DALTON INPUT
.RUN PROPERTIES
*PCM
.SOLVNT
ACETONE
*PCMCAV
**WAVE FUNCTIONS
.DFT
KT3
*CONFIGURATION INPUT
.SYMMETRY
1
.SPIN MUL
1
**PROPERTIES
.SHIELD
**END OF DALTON INPUT

This is mol file:
BASIS
pcS-2dal
b3lypme
pcS-2dal nmr
ATOMTYPES=4 Angstrom
CHARGE=8.0 ATOMS=5
O_1 -0.3350302258 0.1983124401 0.4193208565
O_2 2.9611848741 0.0289367302 0.7778348843
O_3 -2.8213092325 2.8519241968 0.0225434294
O_4 -1.4995745135 4.9239965388 1.2751456572
O_5 0.6717492199 5.1548598634 0.8241871580
CHARGE=7.0 ATOMS=1
N_1 2.0655276543 2.2444800715 0.6210516958
CHARGE=6.0 ATOMS=13
C_1 -1.6192316235 2.2276775049 0.1993668839
C_2 -1.5659704022 0.8626601284 0.2747834806
C_3 0.7220952047 0.8652626986 -0.2408825913
C_4 0.7395375874 2.3150059042 0.1931932489
C_5 -0.3927756837 3.0365050216 0.3536730692
C_6 2.1251438551 0.8265569973 0.4689237460
C_7 0.7542365143 0.5516672109 -1.7313334583
C_8 -2.7232313394 -0.0030014034 0.2376605898
C_9 -2.6756915788 -1.3478311771 0.2238590001
C_10 -3.8795831407 -2.2421849560 0.1779490520
C_11 -3.9126107866 -3.1279004587 -1.0853492440
C_12 -5.1380052566 -4.0447250068 -1.1428721795
C_13 -0.4737658240 4.4188532988 0.8553580305
CHARGE=1.0 ATOMS=15
H_1 2.6059358117 2.8557280490 1.2246207073
H_2 0.9121253387 -0.5219897092 -1.8661203235
H_3 -0.2012078348 0.8272431548 -2.1860950727
H_4 1.5585039500 1.0931578571 -2.2383323578
H_5 -3.6781577551 0.5152184254 0.2252439614
H_6 -1.7024050002 -1.8358802686 0.2247016169
H_7 -3.8881086461 -2.8990592723 1.0614061650
H_8 -4.7961102046 -1.6400152986 0.2278625344
H_9 -3.8898748488 -2.4828347112 -1.9730203142
H_10 -2.9963045715 -3.7326130687 -1.1239718827
H_11 -5.1275106330 -4.6657396564 -2.0448723701
H_12 -5.1741922106 -4.7160737249 -0.2769139551
H_13 -6.0676448968 -3.4640862517 -1.1496224464
H_14 -2.7619607610 3.7104367427 0.4862658651
H_15 1.3044639597 4.7466151293 0.2147735632

Thank you very much.

PS: I was running another dalton, and that program ended with a writing error. After this error happened, my available space on disk is 207 GB.

Is the reason that my computer can not afford such computation?

hjaaj
Posts: 334
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: MOLECULE label TAY MOL not found

Post by hjaaj » 13 May 2015, 16:18

One possible explanation is that the relevant file with this label has been deleted by system, user, or another dalton.x by mistake using the same scratch directory (which can happen if you explicitly define the scratch directory to be the same in two dalton calculations).

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