Dear Rolly, 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.
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. Cheers -- Filippo SPIGA * Sent from my iPhone, sorry for typos * > On 16 Feb 2016, at 04:01, Rolly Ng <[email protected]> wrote: > > Dear Filippo and QE-GPU users, > > 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 L and I have this error 3 times for 3 > different cases. > > “Error in memory allocation, program will be terminated (2) !!! Bye…” > > I can confirm the error only appear after running for more than 560,000 > seconds, so all the previous effort was wasted L if I cannot restart the > optimization L. > > I have not seen such problem with QE520-GPU or may be my previous runs did > not last for so long. > > Could you please check my input file? Thank you! > > &CONTROL > calculation = 'relax' , > outdir = '/home/zgdeng/Rolly/TiNSurf200', > pseudo_dir = '/home/zgdeng/SSSP_acc_PBE' , > > prefix = 'TiNSurf200+Biotin', > verbosity = 'low' , > etot_conv_thr = 1.0D-3 , > forc_conv_thr = 1.0D-2 , > nstep = 100 , > tstress = .false. , > tprnfor = .false. , > / > &SYSTEM > ibrav = 14, > celldm(1) = 22.9288029598d0, celldm(2)=1.2990423130d0, > celldm(3)=5.2512156527d0, > celldm(4) = 0.0000000000d0, celldm(5)=0.0000000000d0, > celldm(6)=0.0000000000d0, > nat = 128, > ntyp = 6, > ecutwfc = 30d0 , > ecutrho = 240d0 , > nosym = .true. , > nbnd = 600, > input_dft = 'PBE' , > occupations = 'smearing' , > degauss = 0.015d0 , > smearing = 'gaussian' , > / > &ELECTRONS > electron_maxstep = 1000, > conv_thr = 1d-06 , > mixing_mode = 'local-TF' , > mixing_beta = 0.300d0 , > diagonalization = 'david' , > / > &IONS > ion_dynamics = 'bfgs' , > upscale = 100.D0 , > bfgs_ndim = 3 , > / > ATOMIC_SPECIES > C 12.010700d0 C_pbe_v1.2.uspp.F.UPF > H 1.007940d0 H.pbe-rrkjus_psl.0.1.UPF > N 14.006700d0 N.pbe.theos.UPF > O 15.999400d0 O.pbe-n-kjpaw_psl.0.1.UPF > S 32.065000d0 S_pbe_v1.2.uspp.F.UPF > Ti 47.867000d0 ti_pbe_v1.4.uspp.F.UPF > ATOMIC_POSITIONS {alat} > Ti 0.0000000000d0 0.0000000000d0 0.1021361444d0 0 0 > 0 > Ti 0.1250000000d0 0.2165113823d0 0.1021361444d0 0 0 0 > Ti 0.0000000000d0 0.1443365914d0 0.3062508969d0 1 1 1 > Ti 0.1250000000d0 0.3608479737d0 0.3062508969d0 1 1 1 > N 0.0000000000d0 0.1443365914d0 0.0001050243d0 0 0 0 > N 0.1250000000d0 0.3608479737d0 0.0001050243d0 0 0 0 > N 0.1250000000d0 0.0721747909d0 0.2042197767d0 1 1 1 > N 0.0000000000d0 0.2886731828d0 0.2042197767d0 1 1 1 > Ti 0.2500000000d0 0.0000000000d0 0.1021361444d0 0 0 0 > Ti 0.3750000000d0 0.2165113823d0 0.1021361444d0 0 0 > 0 > Ti 0.2500000000d0 0.1443365914d0 0.3062508969d0 1 1 > 1 > Ti 0.3750000000d0 0.3608479737d0 0.3062508969d0 1 1 > 1 > N 0.2500000000d0 0.1443365914d0 0.0001050243d0 0 0 > 0 > N 0.3750000000d0 0.3608479737d0 0.0001050243d0 0 0 > 0 > N 0.3750000000d0 0.0721747909d0 0.2042197767d0 1 1 > 1 > N 0.2500000000d0 0.2886731828d0 0.2042197767d0 1 1 > 1 > Ti 0.5000000000d0 0.0000000000d0 0.1021361444d0 0 0 > 0 > Ti 0.6250000000d0 0.2165113823d0 0.1021361444d0 0 0 > 0 > Ti 0.5000000000d0 0.1443365914d0 0.3062508969d0 1 1 > 1 > Ti 0.6250000000d0 0.3608479737d0 0.3062508969d0 1 1 > 1 > N 0.5000000000d0 0.1443365914d0 0.0001050243d0 0 0 > 0 > N 0.6250000000d0 0.3608479737d0 0.0001050243d0 0 0 > 0 > N 0.6250000000d0 0.0721747909d0 0.2042197767d0 1 1 > 1 > N 0.5000000000d0 0.2886731828d0 0.2042197767d0 1 1 > 1 > Ti 0.7500000000d0 0.0000000000d0 0.1021361444d0 0 0 > 0 > Ti 0.8750000000d0 0.2165113823d0 0.1021361444d0 0 0 > 0 > Ti 0.7500000000d0 0.1443365914d0 0.3062508969d0 1 1 > 1 > Ti 0.8750000000d0 0.3608479737d0 0.3062508969d0 1 1 > 1 > N 0.7500000000d0 0.1443365914d0 0.0001050243d0 0 0 > 0 > N 0.8750000000d0 0.3608479737d0 0.0001050243d0 0 0 > 0 > N 0.8750000000d0 0.0721747909d0 0.2042197767d0 1 1 > 1 > N 0.7500000000d0 0.2886731828d0 0.2042197767d0 1 1 > 1 > Ti 0.0000000000d0 0.4330097742d0 0.1021361444d0 0 0 > 0 > Ti 0.1250000000d0 0.6495211565d0 0.1021361444d0 0 0 > 0 > Ti 0.0000000000d0 0.5773463656d0 0.3062508969d0 1 1 > 1 > Ti 0.1250000000d0 0.7938577479d0 0.3062508969d0 1 1 > 1 > N 0.0000000000d0 0.5773463656d0 0.0001050243d0 0 0 > 0 > N 0.1250000000d0 0.7938577479d0 0.0001050243d0 0 0 > 0 > N 0.1250000000d0 0.5051845651d0 0.2042197767d0 1 1 > 1 > N 0.0000000000d0 0.7216959474d0 0.2042197767d0 1 1 > 1 > Ti 0.2500000000d0 0.4330097742d0 0.1021361444d0 0 0 > 0 > Ti 0.3750000000d0 0.6495211565d0 0.1021361444d0 0 0 > 0 > Ti 0.2500000000d0 0.5773463656d0 0.3062508969d0 1 1 > 1 > Ti 0.3750000000d0 0.7938577479d0 0.3062508969d0 1 1 > 1 > N 0.2500000000d0 0.5773463656d0 0.0001050243d0 0 0 > 0 > N 0.3750000000d0 0.7938577479d0 0.0001050243d0 0 0 > 0 > N 0.3750000000d0 0.5051845651d0 0.2042197767d0 1 1 > 1 > N 0.2500000000d0 0.7216959474d0 0.2042197767d0 1 1 > 1 > Ti 0.5000000000d0 0.4330097742d0 0.1021361444d0 0 0 > 0 > Ti 0.6250000000d0 0.6495211565d0 0.1021361444d0 0 0 > 0 > Ti 0.5000000000d0 0.5773463656d0 0.3062508969d0 1 1 > 1 > Ti 0.6250000000d0 0.7938577479d0 0.3062508969d0 1 1 > 1 > N 0.5000000000d0 0.5773463656d0 0.0001050243d0 0 0 > 0 > N 0.6250000000d0 0.7938577479d0 0.0001050243d0 0 0 > 0 > N 0.6250000000d0 0.5051845651d0 0.2042197767d0 1 1 > 1 > N 0.5000000000d0 0.7216959474d0 0.2042197767d0 1 1 > 1 > Ti 0.7500000000d0 0.4330097742d0 0.1021361444d0 0 0 > 0 > Ti 0.8750000000d0 0.6495211565d0 0.1021361444d0 0 0 > 0 > Ti 0.7500000000d0 0.5773463656d0 0.3062508969d0 1 1 > 1 > Ti 0.8750000000d0 0.7938577479d0 0.3062508969d0 1 1 > 1 > N 0.7500000000d0 0.5773463656d0 0.0001050243d0 0 0 > 0 > N 0.8750000000d0 0.7938577479d0 0.0001050243d0 0 0 > 0 > N 0.8750000000d0 0.5051845651d0 0.2042197767d0 1 1 > 1 > N 0.7500000000d0 0.7216959474d0 0.2042197767d0 1 1 > 1 > Ti 0.0000000000d0 0.8660325388d0 0.1021361444d0 0 0 > 0 > Ti 0.1250000000d0 1.0825309307d0 0.1021361444d0 0 0 > 0 > Ti 0.0000000000d0 1.0103691302d0 0.3062508969d0 1 1 > 1 > Ti 0.1250000000d0 1.2268675220d0 0.3062508969d0 1 1 > 1 > N 0.0000000000d0 1.0103691302d0 0.0001050243d0 0 0 > 0 > N 0.1250000000d0 1.2268675220d0 0.0001050243d0 0 0 > 0 > N 0.1250000000d0 0.9381943393d0 0.2042197767d0 1 1 > 1 > N 0.0000000000d0 1.1547057216d0 0.2042197767d0 1 1 > 1 > Ti 0.2500000000d0 0.8660325388d0 0.1021361444d0 0 0 > 0 > Ti 0.3750000000d0 1.0825309307d0 0.1021361444d0 0 0 > 0 > Ti 0.2500000000d0 1.0103691302d0 0.3062508969d0 1 1 > 1 > Ti 0.3750000000d0 1.2268675220d0 0.3062508969d0 1 1 > 1 > N 0.2500000000d0 1.0103691302d0 0.0001050243d0 0 0 > 0 > N 0.3750000000d0 1.2268675220d0 0.0001050243d0 0 0 > 0 > N 0.3750000000d0 0.9381943393d0 0.2042197767d0 1 1 > 1 > N 0.2500000000d0 1.1547057216d0 0.2042197767d0 1 1 > 1 > Ti 0.5000000000d0 0.8660325388d0 0.1021361444d0 0 0 > 0 > Ti 0.6250000000d0 1.0825309307d0 0.1021361444d0 0 0 > 0 > Ti 0.5000000000d0 1.0103691302d0 0.3062508969d0 1 1 > 1 > Ti 0.6250000000d0 1.2268675220d0 0.3062508969d0 1 1 > 1 > N 0.5000000000d0 1.0103691302d0 0.0001050243d0 0 0 > 0 > N 0.6250000000d0 1.2268675220d0 0.0001050243d0 0 0 > 0 > N 0.6250000000d0 0.9381943393d0 0.2042197767d0 1 1 > 1 > N 0.5000000000d0 1.1547057216d0 0.2042197767d0 1 1 > 1 > Ti 0.7500000000d0 0.8660325388d0 0.1021361444d0 0 0 > 0 > Ti 0.8750000000d0 1.0825309307d0 0.1021361444d0 0 0 > 0 > Ti 0.7500000000d0 1.0103691302d0 0.3062508969d0 1 1 > 1 > Ti 0.8750000000d0 1.2268675220d0 0.3062508969d0 1 1 > 1 > N 0.7500000000d0 1.0103691302d0 0.0001050243d0 0 0 > 0 > N 0.8750000000d0 1.2268675220d0 0.0001050243d0 0 0 > 0 > N 0.8750000000d0 0.9381943393d0 0.2042197767d0 1 1 > 1 > N 0.7500000000d0 1.1547057216d0 0.2042197767d0 1 1 > 1 > N 0.4062600000d0 0.9896104340d0 0.6937906120d0 1 1 > 1 > C 0.4092000000d0 0.9020160108d0 0.6045199459d0 1 1 > 1 > C 0.4577300000d0 0.7953906178d0 0.6618107087d0 1 1 > 1 > N 0.4939900000d0 0.8337513373d0 0.7754470154d0 1 1 > 1 > C 0.4605200000d0 0.9497168446d0 0.7956116835d0 1 1 > 1 > C 0.5499000000d0 0.7467544736d0 0.5886612747d0 1 1 > 1 > S 0.5127800000d0 0.7970274111d0 0.4537050324d0 1 1 > 1 > C 0.4869600000d0 0.9325824765d0 0.5090003332d0 1 1 > 1 > C 0.5593700000d0 0.6202537332d0 0.5940700268d0 1 1 > 1 > C 0.5857900000d0 0.5794118428d0 0.7112246480d0 1 1 > 1 > C 0.5913300000d0 0.4526253131d0 0.7064460418d0 1 1 > 1 > C 0.6159700000d0 0.4036254371d0 0.8208700308d0 1 1 > 1 > C 0.6181100000d0 0.2770987158d0 0.8104726238d0 1 1 > 1 > O 0.6709500000d0 0.2080416264d0 0.8994807291d0 1 1 > 1 > O 0.5738500000d0 0.2226038907d0 0.7076538214d0 1 1 > 1 > O 0.4792600000d0 1.0152795101d0 0.8997958021d0 1 1 > 1 > H 0.3676800000d0 1.0720216783d0 0.6843909360d0 1 1 > 1 > H 0.3244700000d0 0.8813742285d0 0.5695993618d0 1 1 > 1 > H 0.3864400000d0 0.7347123514d0 0.6695825079d0 1 1 > 1 > H 0.5416000000d0 0.7826340223d0 0.8344706794d0 1 1 > 1 > H 0.6311400000d0 0.7881549521d0 0.6112940141d0 1 1 > 1 > H 0.4487000000d0 0.9936374652d0 0.4486113532d0 1 1 > 1 > H 0.5677800000d0 0.9656950650d0 0.5436058444d0 1 1 > 1 > H 0.6272000000d0 0.5918826491d0 0.5355189723d0 1 1 > 1 > H 0.4775600000d0 0.5827503816d0 0.5669737540d0 1 1 > 1 > H 0.5177200000d0 0.6062890283d0 0.7701432876d0 1 1 > 1 > H 0.6681700000d0 0.6144340236d0 0.7398437733d0 1 1 > 1 > H 0.6588100000d0 0.4267094190d0 0.6464771590d0 1 1 > 1 > H 0.5087600000d0 0.4194737533d0 0.6762515517d0 1 1 > 1 > H 0.5487800000d0 0.4294374078d0 0.8812590108d0 1 1 > 1 > H 0.6993600000d0 0.4344257303d0 0.8513270816d0 1 1 > 1 > H 0.5063400000d0 0.2734743877d0 0.6728382616d0 1 1 > 1 > K_POINTS {automatic} > 4 4 1 0 0 0 > > <QE530-GPU memory error.png> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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