[CP2K-user] [CP2K:14264] Re: Fortran runtime error: End of file

[Sun Peng]

Fabian, I copy the *cp2k-RESTART.wfn.bak-3* file (which seems complete)
into *cp2k-RESTART.wfn* and rerun the restart, it works!
Thanks a lot for your kind help!

On Sun, 22 Nov 2020 at 23:42, fa... at gmail.com <fabia... at gmail.com>
wrote:

> 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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