Hi,<br /><br />This is how i ran and works for me. I'm assuming sys-1 is your restart file. <br /><br />graph.psmp -cp2k -file sys-1 -stride 10 -ndim 2 -ndw 1 2 -out -integrated-fes<br /><br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, September 11, 2025 at 12:59:36 PM UTC-4 Kaustubh Pathak wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr"><b>I am getting this error while processing .restart file </b><div>[oju...@l5.nibi MetaMo_1a]$ graph.psmp -i sys-1 -stride 10 -ndim 2 -ndw 1 2 -cp2k -integrated_fes</div></div><div dir="ltr"><div><br>[mii] Please select a module to run graph.psmp:<br> MODULE PARENT(S)<br> 1 cp2k/2023.1 StdEnv/2023 gcc/12.3 openmpi/4.1.5<br> 2 cp2k/9.1 StdEnv/2020 intel/2020.1.217 openmpi/4.0.3<br> 3 cp2k/8.2 StdEnv/2020 intel/2020.1.217 openmpi/4.0.3<br> 4 cp2k/9.1 StdEnv/2020 gcc/9.3.0 openmpi/4.0.3<br> 5 cp2k/8.2 StdEnv/2020 gcc/9.3.0 openmpi/4.0.3<br>Make a selection (1-5, q aborts) [1]: 1<br>[mii] loading StdEnv/2023 gcc/12.3 openmpi/4.1.5 cp2k/2023.1 ...<br><br>**********************************************************************<br>FES| Parsing file: <HILLS><br><br></div></div><div dir="ltr"><div> ABORT in common/cp_files.F:396 The specified OLD file <HILLS> cannot be opened. It does not exist. Data directory path: /cvmfs/<a href="http://soft.computecanada.ca/easybuild/software/2023/x86-64-v4/MPI/gcc12/openmpi4/cp2k/2023.1/data" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://soft.computecanada.ca/easybuild/software/2023/x86-64-v4/MPI/gcc12/openmpi4/cp2k/2023.1/data&source=gmail&ust=1757713707430000&usg=AOvVaw30ru1V_z_9FsrLTdy0uqzP">soft.computecanada.ca/easybuild/software/2023/x86-64-v4/MPI/gcc12/openmpi4/cp2k/2023.1/data</a></div></div><div dir="ltr"><div><br><br>Program received signal SIGABRT: Process abort signal.<br><br>Backtrace for this error:<br></div></div><div dir="ltr"><div>#0 0x7f8343221b42 in ???<br>#1 0x7f8343220c35 in ???<br>#2 0x7f833966378f in ???<br>#3 0x7f83396b17ac in ???<br>#4 0x7f83396636f1 in ???<br>#5 0x7f833964d4b1 in ???</div></div><div dir="ltr"><div><br>#6 0x517524 in ???<br>#7 0x517569 in ???<br></div></div><div dir="ltr"><div>#8 0x41c6f1 in ???<br>#9 0x404a95 in ???<br>#10 0x4023fe in ???<br>#11 0x7f833964e949 in ???<br>#12 0x7f833964ea04 in ???</div></div><div dir="ltr"><div><br>#13 0x402430 in ???<br>#14 0xffffffffffffffff in ???<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 11 Sept 2025 at 20:58, Kaustubh Pathak <<a href data-email-masked rel="nofollow">kaustubh...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">Restart file means the normal one right or is there some other HILLS file generated for restart.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 11 Sept 2025, 20:30 Marcella Iannuzzi, <<a href data-email-masked rel="nofollow">marci...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi ?<div><br></div><div><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box">graph</span><span style="font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box;color:rgb(102,102,102)">.</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box">psmp reads a cp2k restar file as input.</span></div><div><font color="#404040" face="SFMono-Regular, Menlo, Monaco, Consolas, Liberation Mono, Courier New, Courier, monospace"><span style="font-size:12px">Regards</span></font></div><div><font color="#404040" face="SFMono-Regular, Menlo, Monaco, Consolas, Liberation Mono, Courier New, Courier, monospace"><span style="font-size:12px">Marcella<br></span></font><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, September 10, 2025 at 9:06:02 AM UTC+2 <a href rel="noreferrer nofollow" data-email-masked>kaustubh...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">I am trying to construct the FES from the command available on the website (<span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box">graph</span><span style="font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box;color:rgb(102,102,102)">.</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box">psmp</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px"> </span><span style="font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box;color:rgb(102,102,102)">-</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box">i</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px"> </span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box">HILLS</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px"> </span><span style="font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box;color:rgb(102,102,102)">-</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box">stride</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px"> </span><span style="font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box;color:rgb(102,102,102)">10</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px"> </span><span style="font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box;color:rgb(102,102,102)">-</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box">ndim</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px"> </span><span style="font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box;color:rgb(102,102,102)">2</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px"> </span><span style="font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box;color:rgb(102,102,102)">-</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box">ndw</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px"> </span><span style="font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box;color:rgb(102,102,102)">1</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px"> </span><span style="font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box;color:rgb(102,102,102)">2</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px"> </span><span style="font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box;color:rgb(102,102,102)">-</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box">cp2k</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px"> </span><span style="font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box;color:rgb(102,102,102)">-</span><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box">integrated_fes).</span><div><font color="#404040"><span style="font-size:12px"><font face="verdana, sans-serif">But I am getting this error</font><br></span></font><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px"></span><div><span style="color:rgb(64,64,64);font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;box-sizing:border-box">[mii] Please select a module to run graph.psmp:<br> MODULE PARENT(S)<br> 1 cp2k/2023.1 StdEnv/2023 gcc/12.3 openmpi/4.1.5<br> 2 cp2k/9.1 StdEnv/2020 intel/2020.1.217 openmpi/4.0.3<br> 3 cp2k/8.2 StdEnv/2020 intel/2020.1.217 openmpi/4.0.3<br> 4 cp2k/9.1 StdEnv/2020 gcc/9.3.0 openmpi/4.0.3<br> 5 cp2k/8.2 StdEnv/2020 gcc/9.3.0 openmpi/4.0.3<br>Make a selection (1-5, q aborts) [1]: 1<br>[mii] loading StdEnv/2023 gcc/12.3 openmpi/4.1.5 cp2k/2023.1 ...<br><br>**********************************************************************<br>FES| Parsing file: <HILLS><br><br> Pattern: &METADYN not found in input file!<br> ABORT in metadyn_tools/graph_utils.F:207 Search failed!<br><br>Program received signal SIGABRT: Process abort signal.<br><br>Backtrace for this error:<br>#0 0x7fe683821b42 in ???<br>#1 0x7fe683820c35 in ???<br>#2 0x7fe679c6378f in ???<br>#3 0x7fe679cb17ac in ???<br>#4 0x7fe679c636f1 in ???<br>#5 0x7fe679c4d4b1 in ???<br>#6 0x517524 in ???<br>#7 0x517569 in ???<br>#8 0x4183a1 in ???<br>#9 0x408832 in ???<br>#10 0x4023fe in ???<br>#11 0x7fe679c4e949 in ???<br>#12 0x7fe679c4ea04 in ???<br>#13 0x402430 in ???<br>#14 0xffffffffffffffff in ???<br></span></div></div></div> </blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href rel="noreferrer nofollow" data-email-masked>cp2k+uns...@googlegroups.com</a>.<br> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/7f7f2085-c804-4b30-882f-360b5e593f05n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/7f7f2085-c804-4b30-882f-360b5e593f05n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1757713707430000&usg=AOvVaw2FQQupahc1U176puaybOak">https://groups.google.com/d/msgid/cp2k/7f7f2085-c804-4b30-882f-360b5e593f05n%40googlegroups.com</a>.<br> </blockquote></div> </blockquote></div> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/89276c14-e1d2-47ba-a623-4cc5140a3bcen%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/89276c14-e1d2-47ba-a623-4cc5140a3bcen%40googlegroups.com</a>.<br />