[CP2K-user] some problem with input file: external file cannot be opened

[Travis]

Hi,

Firstly, is it at all possible that you update to a more recent version of 
the code than 2.5? Development version is 7.0 on github. You'll likely see 
increased performance and greater compatibility with new hardware and 
compilers. Secondly, you are specifying to include a1.txt when your file is 
called a1.xyz. I suspect that's a good place to start.

-T

On Friday, June 28, 2019 at 12:15:35 AM UTC-3, 董济超 wrote:
>
> Dear all,
> hello everyone, I am fresh to use cp2k, my version is 2.5.0
> here some problems happened to me when i make some input file to calculate 
> MD.
> 1. in the input file input1.inp, when i set the coordinates to another 
> file, the program cannot work and the error is given as:
>  
>
> ********************************************
>   4  *** ERROR in open_file (MODULE cp_files) ***
>   5  ********************************************
>   6 
>   7  *** The specified OLD file <a1.xyz   #  Adapt this ***
>   8  *** name above> cannot be opened. It does not exist.                  
>   ***
>   9 
>  10  *** Program stopped at line number 375 of MODULE cp_files ***
>  11 
>  12  ===== Routine Calling Stack =====
>  13 
>  14             2 handle_ext_restart
>  15             1 check_cp2k_input
>  16  CP2K| Abnormal program termination, stopped by process number 0
>  17 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
>  18 yhrun: error: cn374: task 0: Exited with exit code 1
>  19 yhrun: First task exited 60s ago
>  20 yhrun: tasks 1-71: running
>  21 yhrun: task 0: exited abnormally
>  22 yhrun: Terminating job step 14165020.0
>  23 slurmd[cn374]: *** STEP 14165020.0 KILLED AT 2019-06-28T10:29:40 WITH 
> SIGNAL 9 ***
>  24 yhrun: Job step aborted: Waiting up to 2 seconds for job step to 
> finish.
>  25 slurmd[cn374]: *** STEP 14165020.0 KILLED AT 2019-06-28T10:29:40 WITH 
> SIGNAL 9 ***
>  26 yhrun: error: cn374: tasks 1-11: Killed
> ~   
> I put input1.inp and a1.xyz at the same folder.
>
>
> then i just remove "@INCLUDE a1.txt              #  Adapt this", and copy 
> the coordinates from a1.xyz to input1.inp, it works.
> BUT WHY THIS ERROR HAPPENED? 
> could anyone help me and tell me how to do, please.
>
> 2. then i change the thermostat to run another md based on 1, BUT similar 
> problem happends:
>  
> ********************************************
>   4  *** ERROR in open_file (MODULE cp_files) ***
>   5  ********************************************
>   6 
>   7  *** The specified OLD file <PropOx-1.restart  #  Needs to match 
> project ***
>   8  *** name above> cannot be opened. It does not exist.                  
>   ***
>   9 
>  10  *** Program stopped at line number 375 of MODULE cp_files ***
>  11 
>  12  ===== Routine Calling Stack =====
>  13 
>  14             2 handle_ext_restart
>  15             1 check_cp2k_input
>  16  CP2K| Abnormal program termination, stopped by process number 0
>  17 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
>  18 yhrun: error: cn374: task 0: Exited with exit code 1
>  19 yhrun: First task exited 60s ago
>  20 yhrun: tasks 1-71: running
>  21 yhrun: task 0: exited abnormally
>  22 yhrun: Terminating job step 14165020.0
>  23 slurmd[cn374]: *** STEP 14165020.0 KILLED AT 2019-06-28T10:29:40 WITH 
> SIGNAL 9 ***
>  24 yhrun: Job step aborted: Waiting up to 2 seconds for job step to 
> finish.
>  25 slurmd[cn374]: *** STEP 14165020.0 KILLED AT 2019-06-28T10:29:40 WITH 
> SIGNAL 9 ***
>  26 yhrun: error: cn374: tasks 1-11: Killed
> ~                                                       
>
> please refer to input2.inp and PropOx-1.restart
> here i delete "@INCLUDE a1.txt              #  Adapt this" and copy the 
> last frame of MD1
>
> I try my best to search my problem but it still there and I hope anyone 
> know the reason can tell me why and how to do.
> thank you very much!!!
>
>
>
>
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