[CP2K-user] 答复: [CP2K:11925] Re: some problem with input file: external file cannot be opened

[dong jichao]

Hi,
Good to see your reply.
The problem in the first place is a spell problem.
And the problem 1 was figured out yet.
But the problem 2 is still exist and I do not know why.
Please tell me what to do?
(version 2.5 is the problem? You sure of that,sir?)

Thanks for your reply.
Best wishes.
Jichao Dong


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________________________________
发件人: cp... at googlegroups.com <cp... at googlegroups.com> 代表 Travis <polla... at gmail.com>
发送时间: Friday, June 28, 2019 10:36:11 PM
收件人: cp2k
主题: [CP2K:11925] Re: some problem with input file: external file cannot be opened

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<http://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<http://a1.xyz> at the same folder.


then i just remove "@INCLUDE a1.txt              #  Adapt this", and copy the coordinates from a1.xyz<http://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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