Dear Minho Lee,
As you mentioned, we looked at the quota of 'swap' memory through the 'file'
command.
The SWAP memory was allocated at 32 GB, but the actual memory was only 3 GB.
While checking the SCF's log file, I found something different from the
previous one.
Processes (MPI) and Threads (openMP) used in the calculation are the same as 8
and 4 respectively,
Successful calculations before reinstalling the computer include the following:
Parallel version (MPI & OpenMP), running on 32 processor cores
Number of MPI processes: 8
Threads / MPI process: 4
R & G space division: proc / nbgrp / npool / nimage = 32
Reading input from espresso.in
However, in the current log file, there are four nodes separated as follows.
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 1
Threads / MPI process: 4
MPI processes distributed on 1 nodes
This seems to be the cause of exceeding the memory of my computer .. Do you
know why this happens?
Thank you!
-------------------------------------
Moon TaeHwan
Chung-Ang University
[email protected]
-------------------------------------
________________________________
보낸 사람: Minho Lee <[email protected]> 대신 users
<[email protected]>
보낸 날짜: 2018년 9월 7일 금요일 오전 10:29:00
받는 사람: Quantum Espresso users Forum
제목: Re: [QE-users] (no subject)
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]
-------------------------------------
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