<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div>Dear Rolly,</div><div><br></div><div>sorry to hear about your problem, I imagine the frustration of losing so much time and being unable to recover because of an error happened in the middle of a SCF step. It is hard to guess what went wrong at that point, especially after the calculation run continuously on multiple GPU for almost 7 days without stop.</div><div><br></div><div>Just a consideration, valid with or without GPU: unless not possible, _never_ run continuously for so long. It is a bad idea for multiple reasons. Always safely checkpoit/restart your calculation more often.</div><div><br></div><div>Cheers</div><div><br><div>--<div>Filippo SPIGA</div><div>* Sent from my iPhone, sorry for typos *</div></div></div><div><br>On 16 Feb 2016, at 04:01, Rolly Ng <<a href="mailto:rollyng@gmail.com">rollyng@gmail.com</a>> wrote:<br><br></div><blockquote type="cite"><div><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"><meta name="Generator" content="Microsoft Word 14 (filtered medium)"><style><!--
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</o:shapelayout></xml><![endif]--><div class="WordSection1"><p class="MsoNormal"><span style="font-size:11.0pt">Dear Filippo and QE-GPU users,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt">I am running a geometry optimization and the system contains 128 atoms. It runs fine but until the time spent reaches 590,000 seconds it stops with the error, and the job fails to complete </span><span style="font-size:11.0pt;font-family:Wingdings">L</span><span style="font-size:11.0pt"> and I have this error 3 times for 3 different cases.<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt">“Error in memory allocation, program will be terminated (2) !!! Bye…”<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt">I can confirm the error only appear after running for more than 560,000 seconds, so all the previous effort was wasted </span><span style="font-size:11.0pt;font-family:Wingdings">L</span><span style="font-size:11.0pt"> if I cannot restart the optimization </span><span style="font-size:11.0pt;font-family:Wingdings">L</span><span style="font-size:11.0pt">.<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt">I have not seen such problem with QE520-GPU or may be my previous runs did not last for so long.<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt">Could you please check my input file? Thank you!<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt">&CONTROL<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> calculation = 'relax' ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> outdir = '/home/zgdeng/Rolly/TiNSurf200',<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> pseudo_dir = '/home/zgdeng/SSSP_acc_PBE' , <o:p></o:p></span></p><p class="MsoNormal" style="text-indent:.5in"><span style="font-size:11.0pt">prefix = 'TiNSurf200+Biotin',<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> verbosity = 'low' ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> etot_conv_thr = 1.0D-3 ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> forc_conv_thr = 1.0D-2 ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> nstep = 100 ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> tstress = .false. ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> tprnfor = .false. ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> /<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> &SYSTEM<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> ibrav = 14,<o:p></o:p></span></p><p class="MsoNormal" style="text-indent:.5in"><span style="font-size:11.0pt">celldm(1) = 22.9288029598d0, celldm(2)=1.2990423130d0, celldm(3)=5.2512156527d0,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> celldm(4) = 0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.0000000000d0,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> nat = 128,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> ntyp = 6,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> ecutwfc = 30d0 ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> ecutrho = 240d0 ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> nosym = .true. ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> nbnd = 600,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> input_dft = 'PBE' ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> occupations = 'smearing' ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> degauss = 0.015d0 ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> smearing = 'gaussian' ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> /<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> &ELECTRONS<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> electron_maxstep = 1000,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> conv_thr = 1d-06 ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> mixing_mode = 'local-TF' ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> mixing_beta = 0.300d0 ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> diagonalization = 'david' ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> /<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> &IONS<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> ion_dynamics = 'bfgs' ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> upscale = 100.D0 ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> bfgs_ndim = 3 ,<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> /<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt">ATOMIC_SPECIES<o:p></o:p></span></p><p 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style="text-indent:.5in"><span style="font-size:11.0pt">Ti 0.2500000000d0 0.0000000000d0 0.1021361444d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.3750000000d0 0.2165113823d0 0.1021361444d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.2500000000d0 0.1443365914d0 0.3062508969d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.3750000000d0 0.3608479737d0 0.3062508969d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.2500000000d0 0.1443365914d0 0.0001050243d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.3750000000d0 0.3608479737d0 0.0001050243d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.3750000000d0 0.0721747909d0 0.2042197767d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.2500000000d0 0.2886731828d0 0.2042197767d0 1 1 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1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.5000000000d0 0.7216959474d0 0.2042197767d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.7500000000d0 0.4330097742d0 0.1021361444d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.8750000000d0 0.6495211565d0 0.1021361444d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.7500000000d0 0.5773463656d0 0.3062508969d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.8750000000d0 0.7938577479d0 0.3062508969d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.7500000000d0 0.5773463656d0 0.0001050243d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.8750000000d0 0.7938577479d0 0.0001050243d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.8750000000d0 0.5051845651d0 0.2042197767d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.7500000000d0 0.7216959474d0 0.2042197767d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.0000000000d0 0.8660325388d0 0.1021361444d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.1250000000d0 1.0825309307d0 0.1021361444d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.0000000000d0 1.0103691302d0 0.3062508969d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.1250000000d0 1.2268675220d0 0.3062508969d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.0000000000d0 1.0103691302d0 0.0001050243d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.1250000000d0 1.2268675220d0 0.0001050243d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.1250000000d0 0.9381943393d0 0.2042197767d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.0000000000d0 1.1547057216d0 0.2042197767d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.2500000000d0 0.8660325388d0 0.1021361444d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.3750000000d0 1.0825309307d0 0.1021361444d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.2500000000d0 1.0103691302d0 0.3062508969d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.3750000000d0 1.2268675220d0 0.3062508969d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.2500000000d0 1.0103691302d0 0.0001050243d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.3750000000d0 1.2268675220d0 0.0001050243d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.3750000000d0 0.9381943393d0 0.2042197767d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.2500000000d0 1.1547057216d0 0.2042197767d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.5000000000d0 0.8660325388d0 0.1021361444d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.6250000000d0 1.0825309307d0 0.1021361444d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.5000000000d0 1.0103691302d0 0.3062508969d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.6250000000d0 1.2268675220d0 0.3062508969d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.5000000000d0 1.0103691302d0 0.0001050243d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.6250000000d0 1.2268675220d0 0.0001050243d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.6250000000d0 0.9381943393d0 0.2042197767d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.5000000000d0 1.1547057216d0 0.2042197767d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.7500000000d0 0.8660325388d0 0.1021361444d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.8750000000d0 1.0825309307d0 0.1021361444d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.7500000000d0 1.0103691302d0 0.3062508969d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.8750000000d0 1.2268675220d0 0.3062508969d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.7500000000d0 1.0103691302d0 0.0001050243d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.8750000000d0 1.2268675220d0 0.0001050243d0 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.8750000000d0 0.9381943393d0 0.2042197767d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.7500000000d0 1.1547057216d0 0.2042197767d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.4062600000d0 0.9896104340d0 0.6937906120d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.4092000000d0 0.9020160108d0 0.6045199459d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.4577300000d0 0.7953906178d0 0.6618107087d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.4939900000d0 0.8337513373d0 0.7754470154d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.4605200000d0 0.9497168446d0 0.7956116835d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.5499000000d0 0.7467544736d0 0.5886612747d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> S 0.5127800000d0 0.7970274111d0 0.4537050324d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.4869600000d0 0.9325824765d0 0.5090003332d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.5593700000d0 0.6202537332d0 0.5940700268d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.5857900000d0 0.5794118428d0 0.7112246480d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.5913300000d0 0.4526253131d0 0.7064460418d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.6159700000d0 0.4036254371d0 0.8208700308d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.6181100000d0 0.2770987158d0 0.8104726238d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> O 0.6709500000d0 0.2080416264d0 0.8994807291d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> O 0.5738500000d0 0.2226038907d0 0.7076538214d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> O 0.4792600000d0 1.0152795101d0 0.8997958021d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.3676800000d0 1.0720216783d0 0.6843909360d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.3244700000d0 0.8813742285d0 0.5695993618d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.3864400000d0 0.7347123514d0 0.6695825079d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.5416000000d0 0.7826340223d0 0.8344706794d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.6311400000d0 0.7881549521d0 0.6112940141d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.4487000000d0 0.9936374652d0 0.4486113532d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.5677800000d0 0.9656950650d0 0.5436058444d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.6272000000d0 0.5918826491d0 0.5355189723d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.4775600000d0 0.5827503816d0 0.5669737540d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.5177200000d0 0.6062890283d0 0.7701432876d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.6681700000d0 0.6144340236d0 0.7398437733d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.6588100000d0 0.4267094190d0 0.6464771590d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.5087600000d0 0.4194737533d0 0.6762515517d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.5487800000d0 0.4294374078d0 0.8812590108d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.6993600000d0 0.4344257303d0 0.8513270816d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.5063400000d0 0.2734743877d0 0.6728382616d0 1 1 1<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt">K_POINTS {automatic}<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"> 4 4 1 0 0 0<o:p></o:p></span></p><p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p></div></div></blockquote><blockquote type="cite"><div><QE530-GPU memory error.png></div></blockquote><blockquote type="cite"><div><span>_______________________________________________</span><br><span>Pw_forum mailing list</span><br><span><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a></span><br><span><a 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