<html> <head> <meta http-equiv="Content-Type" content="text/html; charset=gb2312"> </head> <body> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-US">Hi,</span></p> <p class="MsoNormal"><span lang="EN-US">Good to see your reply.</span></p> <p class="MsoNormal"><span lang="EN-US">The problem in the first place is a spell problem.</span></p> <p class="MsoNormal"><span lang="EN-US">And the problem 1 was figured out yet.</span></p> <p class="MsoNormal"><span lang="EN-US">But the problem 2 is still exist and I do not know why.</span></p> <p class="MsoNormal"><span lang="EN-US">Please tell me what to do?</span></p> <p class="MsoNormal"><span lang="EN-US">(version 2.5 is the problem? You sure of that,sir?)</span></p> <p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US">Thanks for your reply.</span></p> <p class="MsoNormal"><span lang="EN-US">Best wishes.</span></p> <p class="MsoNormal"><span lang="EN-US">Jichao Dong</span></p> <p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p> <p class="MsoNormal">发送自<span lang="EN-US"> Windows 10 </span>版<span lang="EN-US"><a href="https://go.microsoft.com/fwlink/?LinkId=550986"><span lang="EN-US"><span lang="EN-US">邮件</span></span></a></span>应用</p> <p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"宋体",sans-serif"><o:p> </o:p></span></p> </div> <hr style="display:inline-block;width:98%" tabindex="-1"> <div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>发件人:</b> cp...@googlegroups.com <...@googlegroups.com> 代表 Travis <pol...@gmail.com><br> <b>发送时间:</b> Friday, June 28, 2019 10:36:11 PM<br> <b>收件人:</b> cp2k<br> <b>主题:</b> [CP2K:11925] Re: some problem with input file: external file cannot be opened</font> <div> </div> </div> <div> <div dir="ltr"> <div></div> <div>Hi,</div> <div><br> </div> <div>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.<br> </div> <div><br> </div> <div>-T<br> </div> <br> On Friday, June 28, 2019 at 12:15:35 AM UTC-3, 董济超 wrote: <blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"> <div dir="ltr">Dear all, <div>hello everyone, I am fresh to use cp2k, my version is 2.5.0</div> <div>here some problems happened to me when i make some input file to calculate MD.</div> <div>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:</div> <div> <div> </div> <div><br> </div> <div>******************************<wbr>**************</div> <div> 4 *** ERROR in open_file (MODULE cp_files) ***</div> <div> 5 ******************************<wbr>**************</div> <div> 6 </div> <div> 7 *** The specified OLD file <<a href="http://a1.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fa1.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEsS0er-yoWKpxaFbcjMYt_qNRPeQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fa1.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEsS0er-yoWKpxaFbcjMYt_qNRPeQ';return true;">a1.xyz</a> # Adapt this ***</div> <div> 8 *** name above> cannot be opened. It does not exist. ***</div> <div> 9 </div> <div> 10 *** Program stopped at line number 375 of MODULE cp_files ***</div> <div> 11 </div> <div> 12 ===== Routine Calling Stack =====</div> <div> 13 </div> <div> 14 2 handle_ext_restart</div> <div> 15 1 check_cp2k_input</div> <div> 16 CP2K| Abnormal program termination, stopped by process number 0</div> <div> 17 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0</div> <div> 18 yhrun: error: cn374: task 0: Exited with exit code 1</div> <div> 19 yhrun: First task exited 60s ago</div> <div> 20 yhrun: tasks 1-71: running</div> <div> 21 yhrun: task 0: exited abnormally</div> <div> 22 yhrun: Terminating job step 14165020.0</div> <div> 23 slurmd[cn374]: *** STEP 14165020.0 KILLED AT 2019-06-28T10:29:40 WITH SIGNAL 9 ***</div> <div> 24 yhrun: Job step aborted: Waiting up to 2 seconds for job step to finish.</div> <div> 25 slurmd[cn374]: *** STEP 14165020.0 KILLED AT 2019-06-28T10:29:40 WITH SIGNAL 9 ***</div> <div> 26 yhrun: error: cn374: tasks 1-11: Killed</div> <div>~ </div> </div> <div>I put input1.inp and <a href="http://a1.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fa1.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEsS0er-yoWKpxaFbcjMYt_qNRPeQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fa1.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEsS0er-yoWKpxaFbcjMYt_qNRPeQ';return true;"> a1.xyz</a> at the same folder.</div> <div><br> </div> <div><br> </div> <div>then i just remove "@INCLUDE a1.txt # Adapt this", and copy the coordinates from <a href="http://a1.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fa1.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEsS0er-yoWKpxaFbcjMYt_qNRPeQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fa1.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEsS0er-yoWKpxaFbcjMYt_qNRPeQ';return true;"> a1.xyz</a> to input1.inp, it works.</div> <div>BUT WHY THIS ERROR HAPPENED? </div> <div>could anyone help me and tell me how to do, please.</div> <div><br> </div> <div>2. then i change the thermostat to run another md based on 1, BUT similar problem happends:</div> <div> <div> </div> <div>******************************<wbr>**************</div> <div> 4 *** ERROR in open_file (MODULE cp_files) ***</div> <div> 5 ******************************<wbr>**************</div> <div> 6 </div> <div> 7 *** The specified OLD file <PropOx-1.restart # Needs to match project ***</div> <div> 8 *** name above> cannot be opened. It does not exist. ***</div> <div> 9 </div> <div> 10 *** Program stopped at line number 375 of MODULE cp_files ***</div> <div> 11 </div> <div> 12 ===== Routine Calling Stack =====</div> <div> 13 </div> <div> 14 2 handle_ext_restart</div> <div> 15 1 check_cp2k_input</div> <div> 16 CP2K| Abnormal program termination, stopped by process number 0</div> <div> 17 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0</div> <div> 18 yhrun: error: cn374: task 0: Exited with exit code 1</div> <div> 19 yhrun: First task exited 60s ago</div> <div> 20 yhrun: tasks 1-71: running</div> <div> 21 yhrun: task 0: exited abnormally</div> <div> 22 yhrun: Terminating job step 14165020.0</div> <div> 23 slurmd[cn374]: *** STEP 14165020.0 KILLED AT 2019-06-28T10:29:40 WITH SIGNAL 9 ***</div> <div> 24 yhrun: Job step aborted: Waiting up to 2 seconds for job step to finish.</div> <div> 25 slurmd[cn374]: *** STEP 14165020.0 KILLED AT 2019-06-28T10:29:40 WITH SIGNAL 9 ***</div> <div> 26 yhrun: error: cn374: tasks 1-11: Killed</div> <div>~ </div> </div> <div><br> </div> <div>please refer to input2.inp and PropOx-1.restart</div> <div>here i delete "@INCLUDE a1.txt # Adapt this" and copy the last frame of MD1</div> <div><br> </div> <div>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.</div> <div>thank you very much!!!</div> <div><br> </div> <div><br> </div> <div><br> </div> </div> </blockquote> </div> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/pTmpin4YiK0/unsubscribe"> https://groups.google.com/d/topic/cp2k/pTmpin4YiK0/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+unsu...@googlegroups.com"> cp2k+unsu...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k">https://groups.google.com/group/cp2k</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ae4df56d-0b09-4c95-8315-0bd694614cfe%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/ae4df56d-0b09-4c95-8315-0bd694614cfe%40googlegroups.com</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout">https://groups.google.com/d/optout</a>.<br> </div> </body> </html>