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

[董济超]

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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