Getting error "forrtl: severe (24): end-of-file during read, unit -129 ..."

[scarlet-f]

Hi,

I run crest 3.0.2 for sampling TS conformers by using command crest 1ts.xyz --v4 --gfn2 --T 24 --ewin 3.0 --rthr 1.0 --ethr 0.2 --alpb CH2Cl2 --uhf 0 --chrg 0 --cinp 1ts.inp. I got error information in Multilevel Ensemble optimization step:

 ======================================
 |  Multilevel Ensemble Optimization  |
 ======================================
 Optimizing all 680 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
 |>0.1% |>10.0% |>20.0% |>30.0% |>40.0% |>50.0% |>60.0% |>70.1% |>80.0% |>90.1% |>100.0%
 done.
> 680 of 680 structures successfully optimized (100.0% success)
> Total runtime for 680 optimizations:
 * wall-time:     0 d,  0 h,  1 min, 33.902 sec
 *  cpu-time:     0 d,  0 h, 12 min, 31.066 sec
 * ratio c/w:     7.998 speedup
> Corresponding to approximately 0.138 sec per processed structure

CREGEN> running RMSDs ... done.
CREGEN> E lowest :   -98.09524
 3 structures remain within     6.00 kcal/mol window
 This is less than 5% of the initial 680 structures.
 Increasing energy window to include more...
CREGEN> running RMSDs ... done.
CREGEN> E lowest :   -98.09524
 3 structures remain within     9.00 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
 |>33.3% |>66.7% |>100.0%
 done.
> 2 of 3 structures successfully optimized (66.7% success)
> Total runtime for 3 optimizations:
 * wall-time:     0 d,  0 h,  0 min,  9.546 sec
 *  cpu-time:     0 d,  0 h,  0 min, 55.483 sec
 * ratio c/w:     5.812 speedup
> Corresponding to approximately 3.182 sec per processed structure

CREGEN> running RMSDs ... done.
CREGEN> E lowest :     4.00000
forrtl: severe (24): end-of-file during read, unit -129, file /home/test/crest/1ts/workdir/crest_rotamers_2.xyz
Image              PC                Routine            Line        Source
crest              0000000002512989  Unknown               Unknown  Unknown
crest              00000000005C3CBB  remaining_in_            1003  confscript2_misc.f90
crest              00000000005BBA71  sort_and_check_          1046  confscript2_misc.f90
crest              00000000005234B5  crest_multilevel_         403  search_conformers.f90
crest              000000000051E7AF  crest_search_imtd         135  search_conformers.f90
crest              0000000000403B8E  MAIN__                    240  crest_main.f90
crest              0000000000402F9D  Unknown               Unknown  Unknown
crest              0000000002725FCA  Unknown               Unknown  Unknown
crest              0000000002727867  Unknown               Unknown  Unknown
crest              0000000000402E75  Unknown               Unknown  Unknown

I checked the output files, and found there are 680 and 2 rotamers in crest_rotamers_0.xyz and crest_rotamers_1.xyz, while no output in crest_rotamers_2.xyz. Could you give me some suggestions for this issue?

[pprcht]

I think your -rthr 1.0 may be messing with the sorting, that's a really huge value for that parameter.

But aside from that, something seems to go wrong in the second step, CREGEN> E lowest : 4.00000 does not look correct. Maybe try to reproduce these steps starting from the crest_dynamics.trj file using the -mdopt function and your its.inp