<div dir="auto">Thanks. It worked just one more doubt even after keeping low WW value of 0.0002 the methane molecule is breaking in 2.5 ps but for well tempered we need long runs so how to address this problem. Due to this I am getting low activation barriers than what we expect for methane.</div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Fri, 12 Sept 2025, 03:45 Mawuli, <<a href="mailto:mdeegbey@gmail.com">mdeegbey@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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" rel="nofollow noreferrer" target="_blank">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 rel="nofollow noreferrer">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 rel="nofollow noreferrer">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 rel="noreferrer nofollow noreferrer">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 rel="noreferrer nofollow noreferrer">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 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