**ERROR** empty ensemble filecrest_rotamers_1.xyz

[tlniuzsy]

Describe the bug
So i try to run a radical in nci mode, in my guess it should still have hydrgen bond, but it's seem like too limitless, and acid's H goes to the radical site. when mission terminate, a error in out file: ERROR empty ensemble filecrest_rotamers_1.xyz

I think it may be not a bug, it's just lack limitation.

this is my file, i run this in a hpc and use slurm system.

crest.slurm

#!/bin/bash

#SBATCH --job-name=Search
#SBATCH --partition=cpu
#SBATCH --output=%j.out
#SBATCH --error=%j.err
#SBATCH -N 1
#SBATCH --ntasks-per-node=32
#SBATCH --exclusive


crest E_crest.xyz --chrg 0 --nci --uhf 1 --verbose -T 32 > E_crest_output.out 

E_crest.xyz

 74

 C                 -3.37056400   -1.24232600   -0.27544000
 C                 -1.17073900   -3.79337300    1.67848900
 C                  0.19820600   -3.57871100    1.10748800
 C                 -3.53471700   -0.61649100   -1.44858300
 C                 -2.52916900   -2.46691100   -0.03934500
 C                 -2.13037300   -2.62603500    1.42617000
 C                  1.33536800   -3.70179300    1.79406000
 C                 -2.94869000   -1.12217500   -2.73385400
 C                 -4.35431500    0.64141300   -1.61520300
 C                 -4.50261600    1.58187000   -0.42199700
 C                 -3.21242800    2.34477500   -0.04969000
 C                 -2.21063300    1.55086500    0.70647600
 C                 -0.95329500    0.99886000    0.12330000
 O                 -0.94691200    1.13112800   -1.25840700
 C                  3.59024800   -0.66472400   -3.00027800
 C                  3.06275800   -1.44756600   -1.78570500
 C                  1.86805500   -0.65708200   -1.25632700
 C                  4.16014700   -1.54731000   -0.72389300
 C                  2.61315600   -2.84043600   -2.22168300
 O                  2.18498500    0.35890200   -0.50669400
 O                  0.70975500   -0.95026900   -1.57053400
 H                 -3.85531400   -0.82646700    0.60810100
 H                 -1.60629600   -4.70127900    1.23403900
 H                 -1.08522200   -3.98316400    2.75522200
 H                  0.25229900   -3.29721300    0.05536400
 H                 -3.06428400   -3.37626600   -0.35455200
 H                 -1.62792400   -2.41341100   -0.66125400
 H                 -1.66864800   -1.69708700    1.78490400
 H                 -3.03583600   -2.76968400    2.03043000
 H                  2.30233400   -3.54006700    1.32597900
 H                  1.33855400   -3.97631300    2.84746200
 H                 -2.41796400   -2.06930100   -2.62413900
 H                 -3.74105800   -1.26378900   -3.48079600
 H                 -2.25148400   -0.38299000   -3.14575800
 H                 -3.91382600    1.21588000   -2.44200400
 H                 -5.35626800    0.35189300   -1.96820600
 H                 -5.26808100    2.32522300   -0.67814700
 H                 -4.88510900    1.04853600    0.45760300
 H                 -2.76039700    2.73580400   -0.96783800
 H                 -3.50669500    3.21032100    0.56311900
 H                 -2.46835500    1.23729600    1.71577800
 H                 -0.86537100   -0.06014600    0.40289400
 H                 -0.39232400    0.38677500   -1.58033700
 H                  4.45377100   -1.18647100   -3.42715200
 H                  2.82395600   -0.58127300   -3.77780300
 H                  3.90596700    0.34261000   -2.71167500
 H                  3.79823200   -2.05696800    0.17506200
 H                  5.00521000   -2.12039800   -1.12049500
 H                  4.51695000   -0.55794400   -0.42861100
 H                  1.80672300   -2.78187700   -2.95631100
 H                  2.24922300   -3.42500800   -1.37046900
 H                  3.45709100   -3.37926800   -2.66537700
 N                  0.31238500    1.63457800    0.65741000
 H                  1.34356600    0.91968200   -0.05693500
 C                  0.47239776    1.39925312    2.09960212
 H                 -0.33112090    1.86755044    2.62871022
 C                  0.45621384   -0.11538225    2.37748297
 H                  1.11539315   -0.33581591    3.19098875
 H                 -0.53746449   -0.42094120    2.63073602
 H                  0.77946821   -0.64176575    1.50379708
 C                  1.81268008    1.99335979    2.57106852
 H                  1.69471933    3.04158701    2.75052586
 H                  2.11931650    1.50910555    3.47460156
 H                  2.55523916    1.84217500    1.81565528
 C                  0.30402822    3.07939383    0.38660127
 H                  1.29432228    3.46893810    0.49828351
 C                 -0.18672345    3.32927431   -1.05156512
 H                  0.22860409    2.58961862   -1.70372498
 H                 -1.25472095    3.27003102   -1.07934241
 H                  0.12496985    4.30179154   -1.37087302
 C                 -0.63925790    3.78247679    1.38032439
 H                 -0.07310825    4.44342320    2.00283897
 H                 -1.37325476    4.34285384    0.83983740
 H                 -1.12681055    3.04965878    1.98874051

and this is the best conformation, we can find PivOH already in radical site

  74
        -89.89963987
 C          1.9095361014       -0.8718761976        0.9443784896
 C          4.8556515949       -2.6728370870       -0.7504187699
 C          4.3072064393       -4.0625573790       -0.7927953163
 C          1.0682376416       -1.4340509896        1.8061538537
 C          2.6428627313       -1.5766909145       -0.1525824355
 C          4.0995678468       -1.8095311377        0.2640803026
 C          3.8003901398       -4.6409557034       -1.8624782922
 C          0.7296385995       -2.9003854261        1.7728478470
 C          0.4312776381       -0.6379020746        2.9146639375
 C         -1.0759211180       -0.3985264641        2.7429166080
 C         -1.4169144148        0.8057337878        1.8515852436
 C         -1.1283160271        0.6057284661        0.3945690784
 C         -2.2763818959        0.4603507410       -0.5730390634
 O         -1.8472548687        0.5965008789       -1.9102480630
 C          2.3013141472        4.6472544079       -1.7052204957
 C          1.7080379099        4.3745532646       -0.3215545697
 C          1.0888499665        2.9633619746       -0.3588546102
 C          0.6736940002        5.4368548696        0.0381191076
 C          2.8230109225        4.3358411826        0.7290604865
 O         -0.1748496952        2.9450631629       -0.0621671373
 O          1.7476392497        1.9847773986       -0.6277330994
 H          2.1290451682        0.1838336386        1.0183699296
 H          5.9087246686       -2.7164174067       -0.4543759456
 H          4.7971206115       -2.2172648293       -1.7404289161
 H          4.3471673815       -4.6003273763        0.1470370965
 H          2.1805907716       -2.5362667729       -0.3899237590
 H          2.6286848842       -0.9519333298       -1.0487807998
 H          4.5976780641       -0.8444518218        0.3681123798
 H          4.1197762389       -2.3001412470        1.2398349917
 H          3.4308322122       -5.6527154056       -1.8468702508
 H          3.7669714195       -4.1363454938       -2.8140437273
 H          1.6248490681       -3.4993470330        1.9332590243
 H          0.0101237603       -3.1496840060        2.5481303177
 H          0.3097266371       -3.1878809383        0.8104990861
 H          0.5854706151       -1.1852965793        3.8494884816
 H          0.9354333841        0.3258398191        3.0089875298
 H         -1.5527878849       -1.2889827837        2.3363603742
 H         -1.5082742794       -0.2052982525        3.7277273617
 H         -2.4708595870        1.0556437717        1.9788853786
 H         -0.8354358172        1.6546080450        2.2271120997
 H         -0.2630988338       -0.0164837527        0.1882614031
 H         -2.9894886799        1.2761779858       -0.4219482569
 H         -1.0157563928        0.1184742256       -2.0256484470
 H          2.8356019568        5.5952175836       -1.7031511351
 H          2.9950369718        3.8535825068       -1.9739491857
 H          1.5155554270        4.6902939728       -2.4567726860
 H          0.2400971189        5.2366131269        1.0151286620
 H          1.1457147292        6.4173565140        0.0596122950
 H         -0.1308725186        5.4503236125       -0.6927973853
 H          2.4113196673        4.1632528039        1.7224519107
 H          3.3568279687        5.2834381610        0.7378792417
 H          3.5249074761        3.5374016222        0.5028700561
 N         -2.9864031402       -0.7727338249       -0.2997660846
 H         -0.5975361457        1.9022290461        0.0182885884
 C         -2.3699516356       -2.0144087296       -0.7410906619
 H         -1.2889831436       -1.8370203970       -0.7240261709
 C         -2.6653619191       -3.1569644559        0.2352437669
 H         -2.0415716688       -4.0152280696       -0.0029933099
 H         -2.4588016728       -2.8490506159        1.2562226375
 H         -3.7041209426       -3.4717143190        0.1781486059
 C         -2.7650225561       -2.4341752809       -2.1647334755
 H         -2.5607277059       -1.6389354658       -2.8738318017
 H         -2.1971459873       -3.3133064063       -2.4553208880
 H         -3.8221299198       -2.6797823518       -2.2190770835
 C         -4.4415672986       -0.7068570106       -0.2949150925
 H         -4.7907876975       -1.7400420494       -0.3508021011
 C         -4.9471142392       -0.1333387160        1.0315081709
 H         -4.6635620110        0.9103515014        1.1387121459
 H         -6.0314469035       -0.1951641141        1.0677193642
 H         -4.5356264710       -0.6944947948        1.8661220168
 C         -5.0335859298        0.0719297557       -1.4811638726
 H         -4.3658736828        0.0333477361       -2.3346806030
 H         -5.9909682187       -0.3528364156       -1.7685056135
 H         -5.1919375888        1.1160968336       -1.2281043912

and this is the .out file

 
       ╔════════════════════════════════════════════╗
       ║            ___ ___ ___ ___ _____           ║
       ║           / __| _ \ __/ __|_   _|          ║
       ║          | (__|   / _|\__ \ | |            ║
       ║           \___|_|_\___|___/ |_|            ║
       ║                                            ║
       ║  Conformer-Rotamer Ensemble Sampling Tool  ║
       ║          based on the xTB methods          ║
       ║                                            ║
       ╚════════════════════════════════════════════╝
       Version 3.0.2, Wed Dec 11 09:30:06 UTC 2024
       commit (1a38350) compiled by 'runner@fv-az1427-366'
 
   Cite work conducted with this code as

   • P.Pracht, F.Bohle, S.Grimme, PCCP, 2020, 22, 7169-7192.
   • S.Grimme, JCTC, 2019, 15, 2847-2862.
   • P.Pracht, S.Grimme, C.Bannwarth, F.Bohle, S.Ehlert,
     G.Feldmann, J.Gorges, M.Müller, T.Neudecker, C.Plett,
     S.Spicher, P.Steinbach, P.Wesołowski, F.Zeller,
     J. Chem. Phys., 2024, 160, 114110.

   for works involving QCG cite

   • S.Spicher, C.Plett, P.Pracht, A.Hansen, S.Grimme,
     JCTC, 2022, 18 (5), 3174-3189.
   • C.Plett, S. Grimme,
     Angew. Chem. Int. Ed. 2023, 62, e202214477.

   for works involving MECP screening cite

   • P.Pracht, C.Bannwarth, JCTC, 2022, 18 (10), 6370-6385.
 
   Original code
     P.Pracht, S.Grimme, Universität Bonn, MCTC
   with help from (alphabetical order):
     C.Bannwarth, F.Bohle, S.Ehlert, G.Feldmann, J.Gorges,
     S.Grimme, C.Plett, P.Pracht, S.Spicher, P.Steinbach,
     P.Wesolowski, F.Zeller
 
   Online documentation is available at
   https://crest-lab.github.io/crest-docs/
 
   This program is distributed in the hope that it will be useful,
   but WITHOUT ANY WARRANTY; without even the implied warranty of
   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
   GNU Lesser General Public License (LGPL) for more details.

 Command line input:
 $ crest E_crest.xyz --chrg 0 --nci --uhf 1 --verbose -T 32

  --chrg 0
  --nci  : Special NCI mode for non-covalently bound complexes or clusters.
  --uhf 1
  -T 32 (CPUs/Threads selected)
> constraint: wall_fermi atoms: 74/all
  radii(AA)=     8.57553     7.38782     6.47767
       kb*T=     0.00094  exp=    50.00000
  Automatically generated ellipsoide potential for NCI mode:
 
> Generating logfermi wall potential for the system.
> wscal=   1.000  wpad=   0.000  atoms: all
> constraint: wall_fermi atoms: 74/all
  radii(AA)=     8.57553     7.38782     6.47767
       kb*T=     0.00094  exp=    50.00000

> Setting up backup calculator ... done.
 ----------------
 Calculation info
 ----------------
> User-defined calculation level:
 : xTB calculation via tblite lib
 : GFN2-xTB level
 :   Molecular charge    : 0
 :   UHF parameter       : 1
 :   Fermi temperature   : 300.00000
 :   Accuracy            : 1.00000
 :   max SCC cycles      : 500
 
> User-defined constraints:
> constraint: wall_fermi atoms: 74/all
  radii(AA)=     8.57553     7.38782     6.47767
       kb*T=     0.00094  exp=    50.00000
> constraint: wall_fermi atoms: 74/all
  radii(AA)=     8.57553     7.38782     6.47767
       kb*T=     0.00094  exp=    50.00000
 
 
 -----------------------------
 Initial Geometry Optimization
 -----------------------------
 Geometry successfully optimized.
 
          ┍━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┑
          │              CREST iMTD-GC SAMPLING             │
          ┕━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┙
 
 Input structure:
  74
 
 C         -2.1686666564       -2.6440731380        0.0436676675
 C          1.0590309987       -3.7518176784        1.9005053221
 C          2.0105046421       -2.6234013406        1.6640600459
 C         -2.7289839202       -2.2924098574       -1.1071189436
 C         -0.7369187063       -3.0611866490        0.2270739367
 C         -0.4037338100       -3.3395026039        1.6906669988
 C          2.8650022800       -2.1741255099        2.5641047333
 C         -1.9954718743       -2.2880357712       -2.4138927988
 C         -4.1842480237       -1.8954704032       -1.1976754578
 C         -4.6075984911       -0.7500285929       -0.2738835607
 C         -3.8333705935        0.5682459644       -0.5419138940
 C         -2.7603226103        0.8189376722        0.4434630567
 C         -1.3113786710        0.7130786596        0.1467416606
 O         -1.0802514640        0.4507087808       -1.1983465741
 C          3.9207194259        1.2267888307       -2.5909759033
 C          3.7659067602        0.3776906821       -1.3224134727
 C          2.3051858782        0.4828478245       -0.8974998643
 C          4.6593382860        0.9311716439       -0.2092920104
 C          4.1160574205       -1.0803490604       -1.6142389019
 O          1.9691671630        1.6695996589       -0.4610666373
 O          1.5202705779       -0.4424528284       -0.9747885029
 H         -2.7682890441       -2.6394463833        0.9443223488
 H          1.2936737639       -4.5669324790        1.2091063971
 H          1.1871753716       -4.1253771979        2.9192786661
 H          1.9622339661       -2.1683430787        0.6844160329
 H         -0.5408147624       -3.9672126736       -0.3558323366
 H         -0.0782494692       -2.2818950638       -0.1609239043
 H         -0.6114537136       -2.4516621768        2.2931229488
 H         -1.0488663967       -4.1431591656        2.0558187071
 H          3.5363288310       -1.3556368629        2.3627815237
 H          2.9350888659       -2.6081564735        3.5489018691
 H         -0.9956700666       -2.6978499557       -2.3180827517
 H         -2.5449054097       -2.8722911231       -3.1525451008
 H         -1.9138091508       -1.2664020430       -2.7815563683
 H         -4.4071327359       -1.6072722904       -2.2271351403
 H         -4.8064524695       -2.7655990006       -0.9593978565
 H         -5.6753707528       -0.5753863637       -0.4285844198
 H         -4.4713094675       -1.0423988208        0.7683647887
 H         -3.4055327826        0.5421156187       -1.5431980438
 H         -4.5626854119        1.3879236568       -0.4994253045
 H         -3.0286083876        0.8628455734        1.4872649550
 H         -0.9113397643       -0.1229365424        0.7415649761
 H         -0.2028167274        0.0322252840       -1.2705164831
 H          4.9521545523        1.1933376157       -2.9344048868
 H          3.2787699022        0.8479912756       -3.3837753052
 H          3.6519910336        2.2610326804       -2.3886895584
 H          4.5417717220        0.3461311096        0.7005075670
 H          5.7015622790        0.8853885414       -0.5161214255
 H          4.4020834437        1.9649531287        0.0064807685
 H          3.4329256580       -1.4921582750       -2.3530261475
 H          4.0391966221       -1.6798932973       -0.7099089367
 H          5.1317234397       -1.1516854065       -1.9949419616
 N         -0.4800476868        1.8922070222        0.5824788493
 H          0.9871125952        1.7188811695       -0.1358866437
 C         -0.1743417068        1.9045730942        2.0294356931
 H         -1.0997833984        2.0331845329        2.6117770726
 C          0.4867478135        0.5940340218        2.4782854018
 H          0.9804077711        0.7460912208        3.4342106678
 H         -0.2362729011       -0.2045571083        2.6163438674
 H          1.2356880418        0.2674545614        1.7636354056
 C          0.7830300613        3.0497092011        2.3854545207
 H          0.3193643075        4.0260000547        2.2841628614
 H          1.0908734210        2.9438426232        3.4227263908
 H          1.6681634231        3.0070029262        1.7559280158
 C         -0.9222942248        3.2040866603        0.0636086643
 H         -0.0846651335        3.8855093868        0.2448331976
 C         -1.1389899466        3.1850316770       -1.4478814591
 H         -0.2711548984        2.7789618359       -1.9593551076
 H         -2.0052285470        2.5875909797       -1.7123591333
 H         -1.2977174509        4.2046592172       -1.7913791653
 C         -2.1684230830        3.7763888528        0.7467744229
 H         -2.0029580004        3.9536557489        1.8077037905
 H         -2.4320671673        4.7235767238        0.2813802756
 H         -2.9984219619        3.0813400878        0.6314764146
 
 ------------------------------------------------
 Generating MTD length from a flexibility measure
 ------------------------------------------------
 System flexiblity is set to 1.0 for NCI mode
 flexibility measure :   1.000
 t(MTD) / ps    :    62.0
 Σ(t(MTD)) / ps :   372.0 (6 MTDs)
 
 -----------------------------------
 Starting trial MTD to test settings
 -----------------------------------
 Trial MTD 1 runtime (1.0 ps) ...        0 min, 24.327 sec
 Estimated runtime for one MTD (62.0 ps) on a single thread: 25 min 8 sec
 Estimated runtime for a batch of 6 MTDs on 32 threads: 5 min 2 sec
 
******************************************************************************************
**                         N E W   I T E R A T I O N  C Y C L E                         **
******************************************************************************************
 
 ------------------------------
 Meta-Dynamics Iteration 1
 ------------------------------
 list of applied metadynamics Vbias parameters:
$metadyn    0.07400   1.000
$metadyn    0.03700   1.000
$metadyn    0.07400   0.500
$metadyn    0.03700   0.500
$metadyn    0.07400   0.250
$metadyn    0.03700   0.250
 
  ::::::::::::: starting MTD    1 :::::::::::::
  |   MD simulation time   :    62.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.0740 Eh       |
  |   Vbias exponent (α)   :  1.0000 bohr⁻²   |
  ::::::::::::: starting MTD    3 :::::::::::::
  |   MD simulation time   :    62.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.0740 Eh       |
  |   Vbias exponent (α)   :  0.5000 bohr⁻²   |
  ::::::::::::: starting MTD    4 :::::::::::::
  |   MD simulation time   :    62.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.0370 Eh       |
  |   Vbias exponent (α)   :  0.5000 bohr⁻²   |
  ::::::::::::: starting MTD    2 :::::::::::::
  |   MD simulation time   :    62.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.0370 Eh       |
  |   Vbias exponent (α)   :  1.0000 bohr⁻²   |
  ::::::::::::: starting MTD    5 :::::::::::::
  |   MD simulation time   :    62.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.0740 Eh       |
  |   Vbias exponent (α)   :  0.2500 bohr⁻²   |
  ::::::::::::: starting MTD    6 :::::::::::::
  |   MD simulation time   :    62.0 ps       |
  |   target T             :   300.0 K        |
  |   timestep dt          :     5.0 fs       |
  |   dump interval(trj)   :   100.0 fs       |
  |   SHAKE algorithm      : true (all bonds) |
  |   dump interval(Vbias) :    1.00 ps       |
  |   Vbias prefactor (k)  :  0.0370 Eh       |
  |   Vbias exponent (α)   :  0.2500 bohr⁻²   |
*MTD   6 completed successfully ...       37 min, 37.121 sec
*MTD   2 completed successfully ...       38 min,  1.242 sec
*MTD   4 completed successfully ...       38 min, 35.582 sec
*MTD   3 completed successfully ...       39 min, 19.465 sec
*MTD   5 completed successfully ...       39 min, 24.540 sec
*MTD   1 completed successfully ...       56 min, 25.972 sec
 
 ======================================
 |  Multilevel Ensemble Optimization  |
 ======================================
 Optimizing all 3714 structures from file "crest_dynamics.trj" ...
 ----------------------
 crude pre-optimization
 ----------------------
 Optimization engine: ANCOPT
 Hessian update type: BFGS
 E/G convergence criteria:  0.500E-03 Eh, 0.100E-01 Eh/a0
 maximum optimization steps: 200
 |>0.0% |>7.5% |>15.0% |>22.5% |>30.0% |>37.5% |>45.0% |>52.5% |>60.0% |>67.5% |>75.0% |>82.5% |>90.0% |>97.5% |>100.0%
 done.
> 3714 of 3714 structures successfully optimized (100.0% success)
> Total runtime for 3714 optimizations:
 * wall-time:     0 d,  0 h,  4 min,  2.413 sec
 *  cpu-time:     0 d,  2 h,  8 min, 43.043 sec
 * ratio c/w:    31.859 speedup
> Corresponding to approximately 0.065 sec per processed structure
 
CREGEN> running RMSDs ... done.
CREGEN> E lowest :   -89.89964
 1 structures remain within    12.00 kcal/mol window
 This is less than 5% of the initial 3714 structures.
 Increasing energy window to include more...
CREGEN> running RMSDs ... done.
CREGEN> E lowest :   -89.89964
 1 structures remain within    18.00 kcal/mol window
 ----------------------------------
 optimization with tight thresholds
 ----------------------------------
 Optimization engine: ANCOPT
 Hessian update type: BFGS
 E/G convergence criteria:  0.100E-05 Eh, 0.800E-03 Eh/a0
 maximum optimization steps: 200
 |>100.0%
 done.
> 0 of 1 structures successfully optimized (0.0% success)
> Total runtime for 1 optimizations:
 * wall-time:     0 d,  0 h,  0 min, 11.800 sec
 *  cpu-time:     0 d,  0 h,  6 min, 16.523 sec
 * ratio c/w:    31.907 speedup
> Corresponding to approximately 11.800 sec per processed structure
 **ERROR** empty ensemble filecrest_rotamers_1.xyz
 
 -----------------
 Wall Time Summary
 -----------------
 CREST runtime (total)               0 d,  1 h,  1 min, 13.852 sec
 ------------------------------------------------------------------
 Trial metadynamics (MTD)   ...        0 min, 24.483 sec (  0.666%)
 Metadynamics (MTD)         ...       56 min, 26.791 sec ( 92.186%)
 Geometry optimization      ...        4 min, 20.259 sec (  7.084%)
 I/O and setup              ...        0 min,  2.318 sec (  0.063%)
 ------------------------------------------------------------------
 * wall-time:     0 d,  1 h,  1 min, 13.852 sec
 *  cpu-time:     1 d, 12 h, 43 min,  5.635 sec
 * ratio c/w:    35.980 speedup
 ------------------------------------------------------------------
 * Total number of energy+grad calls: 149286
 
 CREST terminated with failures.

To Reproduce
yep, it will reproduce if i run this xyz file and the same setting

Expected behavior
so i want it just keep the Hydrogen bond, and i'm try use Constrained to do this

[tlniuzsy]

But at the same time, i run a similar file in setting is ok

crest E_crest.xyz --chrg 0 --nci --uhf 1 --verbose -T 32 > E_crest_output.out

other molecular

74

 C                 -1.46126300   -3.15721900   -0.71015600
 C                 -2.33713200   -0.22230800   -1.84092700
 C                 -3.80182900    0.07270200   -1.74358700
 C                 -1.57928700   -3.02105800    0.62370100
 C                 -2.43664100   -2.76885800   -1.78403200
 C                 -2.02931300   -1.52346800   -2.58291100
 C                 -4.44149800    0.38211800   -0.61558800
 C                 -2.71899600   -2.32034100    1.30019500
 C                 -0.57494100   -3.67934500    1.53883400
 C                  0.00676200   -2.81280800    2.65717200
 C                  0.77517300   -1.58557100    2.15008500
 C                  1.83779100   -1.92465500    1.16667500
 C                  1.96343100   -1.30983500   -0.18948200
 O                  0.71171600   -0.69395800   -0.59599400
 H                 -0.57336100   -3.68196700   -1.07202100
 H                 -1.83648400    0.60880100   -2.35496100
 H                 -1.92118200   -0.25761400   -0.82928100
 H                 -4.36269500    0.03511300   -2.67990700
 H                 -2.52159800   -3.61969000   -2.47182900
 H                 -3.43722600   -2.60913800   -1.36743600
 H                 -0.95663000   -1.56555600   -2.80887300
 H                 -2.55143300   -1.52090800   -3.54838400
 H                 -5.50470400    0.60426600   -0.60474700
 H                 -3.90970000    0.43391000    0.33181500
 H                 -2.37349100   -1.38692300    1.76062400
 H                 -3.52197400   -2.05912500    0.60944200
 H                 -3.13536300   -2.94350300    2.10073500
 H                 -1.07690500   -4.54017400    2.00540600
 H                  0.24526600   -4.09019300    0.93779300
 H                 -0.78885500   -2.47836900    3.33313400
 H                  0.67597600   -3.44176100    3.25774500
 H                  0.07797500   -0.86213400    1.71520900
 H                  1.22096500   -1.08167000    3.02348800
 H                  2.60368400   -2.64976700    1.43590500
 H                  2.13458900   -2.12156700   -0.92003000
 H                  0.00036200   -1.34945200   -0.48595600
 C                  3.29511000    0.03707700   -1.70012400
 H                  2.57891300   -0.53992200   -2.29692600
 C                  3.46430600    0.35988400    0.86019900
 H                  3.42264000   -0.37332500    1.67700200
 N                  3.04161400   -0.39221600   -0.32107600
 C                 -1.65679000    3.31528700    0.62617500
 C                 -2.72643900    3.36385300    1.71189600
 H                 -3.11599000    4.38274900    1.80366200
 H                 -3.55922900    2.69727300    1.47239300
 H                 -2.32096000    3.05507500    2.67859400
 C                 -2.25920800    3.68361800   -0.73563500
 H                 -1.49738300    3.66282400   -1.51859600
 H                 -3.05853700    2.98827300   -1.01196100
 H                 -2.68354100    4.69213600   -0.68960800
 C                 -0.50745700    4.27517200    0.96408300
 H                 -0.05075300    4.02193200    1.92667800
 H                  0.26916400    4.24132300    0.19601000
 H                 -0.88868900    5.29954200    1.02939900
 C                 -1.08294900    1.90775000    0.54461600
 O                 -0.18704500    1.77780200   -0.42473100
 H                  0.17124800    0.84604800   -0.42255500
 O                 -1.39945700    0.99314900    1.28658500
 C                  4.91955400    0.80929200    0.78358500
 H                  5.57734100   -0.02955800    0.54281600
 H                  5.07684200    1.59776600    0.04208300
 H                  5.22164900    1.21508200    1.75386000
 C                  2.54986400    1.51373000    1.28351900
 H                  2.92389800    1.96016200    2.21193000
 H                  2.49577700    2.30116600    0.52886100
 H                  1.53545000    1.15732200    1.47411600
 C                  2.98919200    1.50456100   -2.00169700
 H                  1.96770600    1.76718300   -1.71860100
 H                  3.67526700    2.18254500   -1.48556800
 H                  3.10351400    1.68693100   -3.07548700
 C                  4.68840900   -0.35482300   -2.19998700
 H                  4.74327200   -0.24156100   -3.28819500
 H                  5.47531100    0.26592900   -1.76529600
 H                  4.90177900   -1.39842300   -1.95148800

[pprcht]

Hi, I think the calculation fails during the sorting exactly due to the H transfer to the radical side you observe. Since the program attempts to compare topology, it won't find a match and kick out every structure not matching the initial input, resulting in those empty files.
Things you can try are A) turn off any topology check with -notopo -noreftopo, and B) in case you wish to prohibit the H transfer, include some bond constraints. Currently only a wall potential shows up in your constraint file due to the nci mode; explicitly selecting some bonds may be the way to go.

[tlniuzsy]

Hi, I think the calculation fails during the sorting exactly due to the H transfer to the radical side you observe. Since the program attempts to compare topology, it won't find a match and kick out every structure not matching the initial input, resulting in those empty files. Things you can try are A) turn off any topology check with -notopo -noreftopo, and B) in case you wish to prohibit the H transfer, include some bond constraints. Currently only a wall potential shows up in your constraint file due to the nci mode; explicitly selecting some bonds may be the way to go.

thanks, i will try that