[CP2K-user] Fortran runtime error: End of file

[fa...@gmail.com]

Dear Penson,

This happens when the wfn file is incomplete. This typically happens when 
cp2k is terminated while writing the wfn file, e.g. because the job runs 
out of time. 

You can delete the  file named cp2k-RESTART.wfn and then restart the 
calculation. Unfortunately, you have to start the SCF from the ATOMIC guess 
again.

Cheers,
Fabian

On Sunday, 22 November 2020 at 12:17:56 UTC+1 sp... at gmail.com wrote:

> Dear developers and friends:
> Hi, I was doing a structure composing of 168 atoms for structure 
> optimization. However, it stops at step 51 and it can not be restart again. 
> The detail error information can be found below. How can I solve this 
> problems? Is that the problem of gcc compiler? Thanks a lot!
> Best regard,
> Penson
>
> *Error Information*
> At line 707 of file /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/qs_mo_io.F 
> (unit = 1, file = 'cp2k-RESTART.wfn')
> Fortran runtime error: End of file
>
> Error termination. Backtrace:
> #0  0x2aff3978cdfd in ???
> #1  0x2aff3978d995 in ???
> #2  0x2aff3978e17d in ???
> #3  0x2aff39991b7b in ???
> #4  0x2aff399925cf in ???
> #5  0x2aff399926bc in ???
> #6  0x2aff39994e08 in ???
> #7  0xab97f8 in read_mos_restart_low
>         at /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/qs_mo_io.F:707
> #8  0xac3f7e in __qs_mo_io_MOD_read_mo_set_from_restart
>         at /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/qs_mo_io.F:552
> #9  0x10f2927 in __qs_initial_guess_MOD_calculate_first_density_matrix
>         at /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/qs_initial_guess.F:341
> #10  0x13232d2 in scf_env_initial_rho_setup
>         at 
> /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/qs_scf_initialization.F:1148
> #11  0x13232d2 in init_scf_run
>         at 
> /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/qs_scf_initialization.F:1046
> #12  0x1324d51 in __qs_scf_initialization_MOD_qs_scf_env_initialize
>         at 
> /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/qs_scf_initialization.F:183
> #13  0x11c0af4 in __qs_scf_MOD_scf
>         at /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/qs_scf.F:215
>         at /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/qs_energy.F:86
> #15  0xf80b4f in qs_forces
>         at /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/qs_force.F:208
> #16  0xf83907 in __qs_force_MOD_qs_calc_energy_force
>         at /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/qs_force.F:113
> #17  0x7c1f0e in __force_env_methods_MOD_force_env_calc_energy_force
>         at /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/force_env_methods.F:261
> #18  0x6780e7 in cp_eval_at_
>         at 
> /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/motion/gopt_f77_methods.F:137
> #19  0x5c2fb1 in __bfgs_optimizer_MOD_geoopt_bfgs
>         at 
> /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/motion/bfgs_optimizer.F:267
> #20  0x4e900c in __geo_opt_MOD_cp_geo_opt
>         at /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/motion/geo_opt.F:91
> #21  0x41cbba in cp2k_run
>         at /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/start/cp2k_runs.F:340
> #22  0x41ee7b in __cp2k_runs_MOD_run_input
>         at /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/start/cp2k_runs.F:965
> #23  0x413286 in cp2k
>         at /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/start/cp2k.F:296
> #24  0x41198c in main
>         at /home/room/cp2k/cp2k-7.1-2/cp2k-7.1/src/start/cp2k.F:45
> --------------------------------------------------------------------------
> Primary job  terminated normally, but 1 process returned
> a non-zero exit code. Per user-direction, the job has been aborted.
> --------------------------------------------------------------------------
> --------------------------------------------------------------------------
> mpirun detected that one or more processes exited with non-zero status, 
> thus causing
> the job to be terminated. The first process to do so was:
>
>   Process name: [[63995,1],0]
>   Exit code:    2
>
>
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