<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">I am trying to run the H2O-128.inp with both popt and psmp; and for both - where I have spent some time getting them through the test-suite; I get this:<div class=""><br class=""></div><div class=""><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Extrapolation method: initial_guess</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">forrtl: severe (174): SIGSEGV, segmentation fault occurred</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Image PC Routine Line Source </span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 00000000089144D4 for__signal_handl Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">libpthread-2.17.s 00002AFA6D7B16D0 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000002650F5F Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 000000000264B9F1 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 000000000264ACF8 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 000000000263E6D7 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 000000000263A05F Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000001080525 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000000C8209F Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000001145C3A Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 00000000011466CA Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 00000000011504D2 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000000D8F0FA Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 00000000009ACC21 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 00000000013866E5 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000001384D49 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000000FA0352 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000000534357 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 000000000053372F Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000000496DBE Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000000495952 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 000000000046C82D Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 00000000089784D2 main Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">libc-2.17.so 00002AFA74903445 __libc_start_main Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 000000000046BD29 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">forrtl: severe (174): SIGSEGV, segmentation fault occurred</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Image PC Routine Line Source </span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 00000000089144D4 for__signal_handl Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">libpthread-2.17.s 00002B1E631696D0 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000002650F5F Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 000000000264B9F1 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 000000000264ACF8 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 000000000263E6D7 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 000000000263A05F Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000001080525 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000000C8209F Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000001145C3A Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 00000000011466CA Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 00000000011504D2 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000000D8F0FA Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 00000000009ACC21 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 00000000013866E5 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000001384D49 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000000FA0352 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000000534357 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 000000000053372F Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000000496DBE Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 0000000000495952 Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 000000000046C82D Unknown Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 00000000089784D2 main Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">libc-2.17.so 00002B1E6A2BB445 __libc_start_main Unknown Unknown</span></div><div style="margin: 0px; font-stretch: normal; font-size: 10px; line-height: normal; font-family: Monaco; color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cp2k.popt 000000000046BD29 Unknown Unknown Unknown</span></div></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div class="">submit command is:</div><div class=""><br class=""></div><div class=""> <span style="color: rgb(205, 190, 151); font-family: Monaco; font-size: 10px; background-color: rgba(122, 37, 30, 0.85098);" class="">mpirun cp2k.popt H2O-128.inp</span></div><div class=""><br class=""></div><div class=""><font color="#cdbe97" face="Monaco" size="1" class=""><span style="caret-color: rgb(205, 190, 151); background-color: rgba(122, 37, 30, 0.85098);" class="">or corresponding for psmp binary.</span></font></div></body></html>