0:0:dai write param: filename too long::: 97

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Gets Around
Threads 27
Posts 51
Filename too long during the frequency calculations?.. Is that some compilation error? A very similar structure with a very similar file length completed frequency calculations no problem

Jonas


    Multipole analysis of the density
---------------------------------

L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 4.000000 -166.000000 -166.000000 336.000000

1 1 0 0 -0.000501 0.066420 0.066420 -0.133341
1 0 1 0 -0.000847 0.013478 0.013478 -0.027802
1 0 0 1 -0.000651 -0.037736 -0.037736 0.074821

2 2 0 0 -34.257392 -3792.504510 -3792.504510 7550.751627
2 1 1 0 -0.163562 24.866856 24.866856 -49.897275
2 1 0 1 -1.618947 28.324163 28.324163 -58.267272
2 0 2 0 475.040473 -16922.339767 -16922.339767 34319.720006
2 0 1 1 -6.342524 21.839667 21.839667 -50.021859
2 0 0 2 -165.796684 -630.984108 -630.984108 1096.171533

0:0:dai_write_param: filename too long::: 97
(rank:0 hostname:compute-11-288.local pid:29822):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0

Gets Around
Threads 27
Posts 51
after looking at it a bit more, it's absolutely unclear which filenam is too long. my filename is 5 or 6 characters long, I cut it to 4, still aborts with the same error

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Please post the full input deck so we can test.

Bert


Quote:Jbaltrus Feb 12th 8:47 pm
after looking at it a bit more, it's absolutely unclear which filenam is too long. my filename is 5 or 6 characters long, I cut it to 4, still aborts with the same error

Gets Around
Threads 27
Posts 51
title "12cisMe b3lyp/6-31G* opt+freq and TDDFT absorption test"
echo

geometry
N 4.413771530 -3.670990920 1.264826530
N -0.003840210 -6.765676240 -1.842997850
C 3.685088930 -3.539047120 0.144257490
H 4.218542440 -3.693812130 -0.800656880
C 2.318204890 -3.229943650 0.125820300
H 1.801500720 -3.169763570 -0.833199780
C 1.639482580 -3.042507940 1.345409920
C 2.402618130 -3.186015290 2.518477810
H 1.934238450 -3.058337910 3.499161310
C 3.765663640 -3.495231730 2.427686840
H 4.363566220 -3.608744730 3.339252480
C 0.196405820 -2.646308810 1.457510590
H -0.145101740 -2.881621580 2.477692090
C -0.769561910 -3.095725480 0.321712260
H -1.787169190 -3.123825300 0.751990210
C -0.510180100 -4.362404900 -0.430907400
C -0.624256120 -4.424368100 -1.829642480
H -0.911828200 -3.540646530 -2.406675980
C -0.363791360 -5.639359680 -2.479363230
H -0.448361820 -5.705447360 -3.570296690
C 0.104778030 -6.699818500 -0.504729290
H 0.404039330 -7.624218680 0.002369100
C -0.131959340 -5.537762050 0.239699580
H -0.013075390 -5.546269790 1.327257370
C -0.570784590 -1.730721180 -0.368580720
H 0.286264000 -1.788271340 -1.063198080
C -0.056920240 -1.175300310 1.012966760
H 0.865772370 -0.574317620 0.946300930
C -1.723401080 -1.045063220 -1.037510260
C -2.920280110 -1.730250780 -1.305165040
H -3.014420530 -2.783762770 -1.026383210
C -3.994237620 -1.084059900 -1.933090220
H -4.918947550 -1.631200470 -2.134791620
C -3.870893060 0.258637640 -2.308448880
H -4.700759190 0.771408870 -2.802079980
C -2.680572230 0.952429850 -2.045673820
H -2.601130420 1.998171000 -2.353309830
C -1.595328910 0.316984540 -1.418263780
C -0.320438450 1.022088640 -1.049340320
H 0.534407320 0.357689270 -1.251601860
C -0.384321200 1.604147130 0.415309350
H 0.649010440 1.675800380 0.800205610
C -1.283981300 0.962676460 1.426461170
C -1.123488300 -0.410655750 1.744260690
C -2.004222270 -1.001710710 2.666508890
H -1.908440650 -2.061176410 2.917558620
C -3.005704350 -0.247367990 3.294676750
H -3.675977050 -0.726614930 4.013245210
C -3.144633310 1.113773340 2.998728130
H -3.917060730 1.709948690 3.491728840
C -2.284194220 1.712070860 2.068309690
H -2.386657350 2.777515310 1.842760610
C -0.806810630 2.949780280 -0.204665150
H -1.899363460 2.936023950 -0.353514750
C -0.145694870 2.468750970 -1.551301780
H -0.702204990 2.748689920 -2.460991460
N 0.411786510 6.802521450 1.346993680
C -0.751675940 6.633731630 0.696919520
H -1.366807180 7.531039900 0.562538720
C -1.193079540 5.399459510 0.203524210
H -2.153459800 5.325182570 -0.316830910
C -0.395753920 4.255618810 0.387807360
C 0.822185020 4.430635600 1.067863120
H 1.497501540 3.590401030 1.245652110
C 1.171798420 5.708836630 1.523599120
H 2.118459140 5.858166260 2.055267000
N 3.879302370 4.074882210 -1.784913830
C 1.269506300 2.953590320 -1.672237390
C 1.498048790 4.249361210 -2.171819490
H 0.661133820 4.858993040 -2.525770350
C 2.801274930 4.756618960 -2.210151950
H 2.986401290 5.764866730 -2.597602280
C 3.662287840 2.838473810 -1.311485380
H 4.547072130 2.286570790 -0.973202220
C 2.395997830 2.238892250 -1.231361440
H 2.312657530 1.224795900 -0.832863100
C 0.259184997 -8.012641618 -2.575660860
H 1.288690586 -8.355837359 -2.422548548
H -0.409089939 -8.816859242 -2.247407655
H 0.112143035 -7.880664714 -3.653654102
C 5.847725000 -3.991477317 1.220487893
H 6.266564780 -4.087163582 2.228716949
H 6.029296166 -4.936805473 0.696566017
H 6.415020627 -3.211442495 0.700074576
C 5.228819549 4.655463915 -1.836180468
H 5.637397736 4.804875406 -0.830273651
H 5.922576809 4.005068932 -2.380969211
H 5.225431349 5.629231410 -2.339046311
C 0.833242875 8.121115986 1.841546996
H 0.175963236 8.475101047 2.643910073
H 1.853645491 8.090281780 2.240213896
H 0.813322416 8.871732086 1.043244224
end

charge 4

BASIS SPHERICAL
* library 6-31G*
END

DRIVER
  MAXITER 200
END

DFT
iterations 100
xc b3lyp
direct
END

TASK DFT OPTIMIZE
TASK DFT FREQUENCIES

  1. b3lyp/6-31G* TDDFT

TDDFT
NROOTS 20
NOTRIPLET
ALGORITHM 1
END

TASK TDDFT ENERGY

  1. pbe0/6-31G* TDDFT

DFT
iterations 100
xc pbe0
direct
END

TDDFT
  NROOTS 20
NOTRIPLET
ALGORITHM 1
END

TASK TDDFT ENERGY

  1. cam-b3lyp/6-31G* TDDFT

DFT
iterations 100
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
direct
END

TDDFT
  NROOTS 20
NOTRIPLET
ALGORITHM 1
END

TASK TDDFT ENERGY

  1. pbe0-lc/6-31G* TDDFT

DFT
iterations 100
xc xcampbe96 1.0 cpbe96 1.0 HFexch 1.0
cam 0.30 cam_alpha 0.25 cam_beta 0.75
direct
END

TDDFT
  NROOTS 20
NOTRIPLET
ALGORITHM 1
END

TASK TDDFT ENERGY

Gets Around
Threads 27
Posts 51
I also uploaded the file itself, use the following links to access the corresponding files:
/jbaltrus/public/c12M.rar:
https://xythos.uiowa.edu/xythoswfs/webui/_xy-1164182_1-t_iHSsvXCH

Forum Vet
Threads 9
Posts 1491
Could you shorten the directory name?
I think that the problem is caused by the long directory name

/Users/jbaltrus/MacGillivray/Beth/paracyclophanes/12cisMe_b3lyp_ground_opt

Could you try to shorten it a bit, for example to

/Users/jbaltrus/parac/12b3lypgropt

Edo

PS We will try to implement a better fix in future nwchem versions

Quote:Jbaltrus Feb 13th 5:26 pm
I also uploaded the file itself, use the following links to access the corresponding files:
/jbaltrus/public/c12M.rar:
https://xythos.uiowa.edu/xythoswfs/webui/_xy-1164182_1-t_iHSsvXCH


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