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Published 20 hours ago • verified publisher icon crest-lab

Output "terminated with early" during CREST. Problem?

Open codecollider opened this issue 5 months ago • 2 comments

Hi,

I´m currently running some CREST runs with a non covalently bound complex made up of two molecules (currently both neutral)

As the molecules separate during a default CREST run I´m using the option NCI. I didn´t find any issues when not using NCI, but with NCI I´m getting messages like "*MTD 5 terminated with early ... 2 min, 32.042 sec" in the output. The calculation is still proceeding though and I wonder if this is a problem.

This is the total output until now:

` ╔════════════════════════════════════════════╗ ║ ___ ___ ___ ___ _____ ║ ║ / | _ \ / | _| ║ ║ | (| / |_ \ | | ║ ║ _||_|_/ || ║ ║ ║ ║ Conformer-Rotamer Ensemble Sampling Tool ║ ║ based on the xTB methods ║ ║ ║ ╚════════════════════════════════════════════╝ Version 3.0.2, Fri Jul 19 02:13:53 UTC 2024 commit (f1b6928) compiled by 'runner@fv-az1211-722'

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 xtbopt.xyz --nci

--nci : Special NCI mode for non-covalently bound complexes or clusters.

constraint: wall_fermi atoms: 221/all radii(AA)= 10.60436 9.98546 12.23104 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: 221/all radii(AA)= 10.60436 9.98546 12.23104 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 : Fermi temperature : 300.00000 : Accuracy : 1.00000 : max SCC cycles : 500 : Read dipoles? : yes : Weight : 1.00000

User-defined constraints: constraint: wall_fermi atoms: 221/all radii(AA)= 10.60436 9.98546 12.23104 kbT= 0.00094 exp= 50.00000 constraint: wall_fermi atoms: 221/all radii(AA)= 10.60436 9.98546 12.23104 kbT= 0.00094 exp= 50.00000

Initial Geometry Optimization

Geometry successfully optimized.

      ┍━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┑
      │              CREST iMTD-GC SAMPLING             │
      ┕━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┙

Input structure: ################################ taken out by me ########################################

Generating MTD length from a flexibility measure

System flexiblity is set to 1.0 for NCI mode flexibility measure : 1.000

! WARNING: the estimated MTD time exceeds 200.0 ps. ! Because the estimate is uncertain, the program restricts ! this to 200.0 ps and continues. The user may ! re-run crest with manual setting by '-mdlen

t(MTD) / ps : 200.0 Σ(t(MTD)) / ps : 1200.0 (6 MTDs)

Starting trial MTD to test settings

Trial MTD 1 runtime (1.0 ps) ... 14 min, 35.591 sec Estimated runtime for one MTD (200.0 ps) on a single thread: 48 h 38 min 38 sec Estimated runtime for a batch of 6 MTDs on 32 threads: 9 h 43 min 44 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 0.22100 1.000 $metadyn 0.11050 1.000 $metadyn 0.22100 0.500 $metadyn 0.11050 0.500 $metadyn 0.22100 0.250 $metadyn 0.11050 0.250

::::::::::::: starting MTD 5 ::::::::::::: | MD simulation time : 200.0 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) : 0.2210 Eh | | Vbias exponent (α) : 0.2500 bohr⁻² | ::::::::::::: starting MTD 6 ::::::::::::: | MD simulation time : 200.0 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) : 0.1105 Eh | | Vbias exponent (α) : 0.2500 bohr⁻² | ::::::::::::: starting MTD 3 ::::::::::::: | MD simulation time : 200.0 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) : 0.2210 Eh | | Vbias exponent (α) : 0.5000 bohr⁻² | ::::::::::::: starting MTD 4 ::::::::::::: | MD simulation time : 200.0 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) : 0.1105 Eh | | Vbias exponent (α) : 0.5000 bohr⁻² | ::::::::::::: starting MTD 1 ::::::::::::: | MD simulation time : 200.0 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) : 0.2210 Eh | | Vbias exponent (α) : 1.0000 bohr⁻² | ::::::::::::: starting MTD 2 ::::::::::::: | MD simulation time : 200.0 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) : 0.1105 Eh | | Vbias exponent (α) : 1.0000 bohr⁻² | *MTD 5 terminated with early ... 2 min, 32.042 sec *MTD 6 terminated with early ... 42 min, 20.939 sec *MTD 1 terminated with early ... 51 min, 9.004 sec *MTD 2 terminated with early ... 16 min, 0.166 sec *MTD 3 terminated with early ... 37 min, 16.056 sec *MTD 4 terminated with early ... 37 min, 31.512 sec

====================================== | Multilevel Ensemble Optimization |

Optimizing all 2072 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 |>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.

2072 of 2072 structures successfully optimized (100.0% success) Total runtime for 2072 optimizations:

  • wall-time: 0 d, 3 h, 5 min, 37.280 sec
  • cpu-time: 1 d, 15 h, 54 min, 21.684 sec
  • ratio c/w: 12.899 speedup

Corresponding to approximately 5.375 sec per processed structure

CREGEN> running RMSDs ... done. CREGEN> E lowest : -353.56801 586 structures remain within 12.00 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 |>0.2% |>10.1% |>20.1% |>30.0% |>40.1% |>50.0% |>60.1% |>70.1% |>80.0% |>90.1%`

I can email the input structure as well if it helps. I deleted it from the input above as this is possibly a hot topic.

Regards, Marco

codecollider avatar Sep 10 '24 14:09 codecollider