Dear TaeHwan Moon, I’m sorry for the typo(ion_positions->atomic_positions )
Did you check your output? In the standard output, you can find “estimated …..RAM ….” lines. and you can check real memory usage of your computer via linux command “free” If physical memory of your computer is not enough, “Swap” will be increased Sincerly, Minho Lee ------------------------ Minho Lee CEO/Developer T. 02-3293-0204 | C. 010-2770-4080 E. [email protected] | H. http://www.virtuallab.co.kr On-demand Materials Simulation https://www.materialssquare.com On 7 Sep 2018, 9:51 AM +0900, 문태환 <[email protected]>, wrote: > Dear Minho Lee, > > Thank you for your kind reply. > > If you are talking about ATOMIC_POSITIONS, I thought I took a lot of text, so > I excluded it when I wrote! > > I have run the calculations by reducing the Processes (MPI) to 4, but the > calculations are still going smoothly without exceeding the memory. > > But my PC does not use CPU well and calculation speed is slow. > > Like the Gaussian program, > > Do you know how to control the memory while allocating a lot of CPU in the > calculation? > > > ------------------------------------- > Moon TaeHwan > Chung-Ang University > [email protected] > ------------------------------------- > > 보낸 사람: Minho Lee <[email protected]> 대신 users > <[email protected]> > 보낸 날짜: 2018년 9월 6일 목요일 오후 8:17:16 > 받는 사람: [email protected]; Quantum Espresso users Forum > 제목: Re: [QE-users] (no subject) > > Dear Taehwan Moon, > > I can’t find the &ION namelist in your script, > > I think you need to set ion_positions > > Sincerely, > > Minho Lee > ------------------------ > Minho Lee > CEO/Developer > T. 02-3293-0204 | C. 010-2770-4080 > E. [email protected] | H. http://www.virtuallab.co.kr > > On-demand Materials Simulation > https://www.materialssquare.com > On 2018년 9월 6일 PM 7:48 +0900, 문태환 <[email protected]>, wrote: > > Hello! Quantum espresso users. > > I am a beginner user of QE and Linux, and I am having a lot of computation > > difficulties. > > I need to calculate the SCF, DOS, and Band structure using a CIF file with > > zero-dimensional organic-inorganic hybrid materials. > > However, when the SCF calculation starts and after an hour or so has > > elapsed, the memory problem causes an error. > > My computer has 32 core CPU and 64GB of memory. In the case of the CPU, > > there is room for using 8 cores when executing calculations. > > (Processes (MPI) and Threads (openMP) use 8 and 4, respectively.) > > > > The input file looks like this: > > > > Can you give me advice to solve this problem? > > Please help me .. Thank you. > > > > > > &CONTROL > > calculation = "scf" > > max_seconds = 8.64000e+04 > > pseudo_dir = "/home/user/.burai/.pseudopot" > > restart_mode = "from_scratch" > > tprnfor = .FALSE. > > tstress = .FALSE. > > / > > > > &SYSTEM > > a = 1.19962e+01 > > b = 1.46765e+01 > > c = 1.38899e+01 > > constrained_magnetization = "none" > > cosac = -5.92053e-02 > > degauss = 1.00000e-02 > > ecutrho = 5.06000e+02 > > ecutwfc = 5.62066e+01 > > ibrav = -12 > > lda_plus_u = .FALSE. > > nat = 192 > > nosym = .FALSE. > > nspin = 1 > > ntyp = 5 > > occupations = "smearing" > > smearing = "guassian" > > starting_magnetization(1) = 0.00000e+00 > > / > > > > &ELECTRONS > > conv_thr = 1.00000e-06 > > diago_david_ndim = 4 > > diagonalization = "david" > > electron_maxstep = 100 > > mixing_beta = 7.00000e-01 > > mixing_mode = "plain" > > mixing_ndim = 8 > > startingpot = "atomic" > > startingwfc = "atomic+random" > > / > > > > K_POINTS {automatic} > > 3 3 3 0 0 0 > > > > ATOMIC_SPECIES > > Bi 208.98038 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF > > Br 79.90400 Br.pbe-dn-kjpaw_psl.1.0.0.UPF > > N 14.00674 N.pbe-n-kjpaw_psl.1.0.0.UPF > > H 1.00794 H.pbe-kjpaw_psl.1.0.0.UPF > > C 12.01070 C.pbe-n-kjpaw_psl.1.0.0.UPF > > > > > > > > ------------------------------------- > > Moon TaeHwan > > Chung-Ang University > > [email protected] > > ------------------------------------- > > > > _______________________________________________ > > users mailing list > > [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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