<div dir="ltr">Dear all,<div><br></div><div>When I try to run pwcond.x on a functionalized CNT model (200 atoms). I set ewind = 4.0, <span class="">epsproj = 1.d-9, </span>nz1 = 11. And I got a error message like the following.</div><div><br></div><div>******** relevant output lines *********</div><div><div id="magicdomid2" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px"> ngper, shell number = 5337 534</span></div><div id="magicdomid3" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px"> ngper, n2d = 5337 1054</span></div><div id="magicdomid4" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">--- E-Ef = 0.0000000 k = 0.0000000 0.0000000</span></div><div id="magicdomid5" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">--- ie = 1 ik = 1</span></div><div id="magicdomid6" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">*** Error in `pwcond.x': free(): invalid next size (normal): 0x0000000003f80d90 ***</span></div><div id="magicdomid7" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><br class="" style="margin:0px;padding:0px"></div><div id="magicdomid8" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">Program received signal SIGABRT: Process abort signal.</span></div><div id="magicdomid9" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><br class="" style="margin:0px;padding:0px"></div><div id="magicdomid10" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">Backtrace for this error:</span></div><div id="magicdomid11" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">#0 0x7F36C70B1777</span></div><div id="magicdomid12" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">#1 0x7F36C70B1D7E</span></div><div id="magicdomid13" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">#2 0x7F36C65CFD3F</span></div><div id="magicdomid14" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">#3 0x7F36C65CFCC9</span></div><div id="magicdomid15" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">#4 0x7F36C65D30D7</span></div><div id="magicdomid16" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">#5 0x7F36C660C393</span></div><div id="magicdomid17" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">#6 0x7F36C661866D</span></div><div id="magicdomid18" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">#7 0x42444B in jbloch_ at jbloch.f90:216</span></div><div id="magicdomid19" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">#8 0x408EA1 in compbs_ at compbs.f90:245</span></div><div id="magicdomid20" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">#9 0x4129D1 in do_cond_ at do_cond.f90:521</span></div><div id="magicdomid21" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">#10 0x403853 in pwcond at condmain.f90:22</span></div><div id="magicdomid22" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">#11 0x7F36C65BAEC4</span></div><div id="magicdomid23" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">--------------------------------------------------------------------------</span></div><div id="magicdomid24" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">mpirun noticed that process rank 1 with PID 8321 on node east exited on signal 6 (Aborted).</span></div><div id="magicdomid25" class="" style="margin:0px;padding:0px;color:rgb(0,0,0);font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:14px;line-height:20.3px"><span class="" style="margin:0px;padding:0px">--------------------------------------------------------------------------</span></div></div><div>********* end of relevant output **********</div><div><br></div><div>Later I run the same code on another workstation and it gives me the following error message. </div><div><br></div>
<div>forrtl: severe (41): insufficient virtual memory</div><div><br></div><div>I think this may means the model is too big for the computing resource. So, My question is how many computing resources approximately is needed for a 200 atoms system when running pwcond.x? Does change ewind and epsproj will improve the situation? </div><div>Any comments will be appreciated. Thanks!</div><div><br></div><div>Best,</div><div>Yangchuan Li</div><div>Graduate Research Assistant</div><div>UT Austin | ME</div><div><span class="" style="margin:0px;padding:0px"><br></span></div><div><br></div></div>