[Pw_forum] insufficient virtual memory - hyb_func calculation
Mohamad Moadeli
mohammad.moaddeli at gmail.com
Mon Jan 18 08:09:37 CET 2016
Dear all,
I am trying to do a 'relax' calculation, but it stops after the first step:
=====================================================
Program PWSCF v.5.2.0 starts on 14Jan2016 at 11:46:45
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 16 processors
R & G space division: proc/nbgrp/npool/nimage = 16
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
file Ni.pz-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D
renormalized
file Ag.pz-dn-rrkjus_psl.0.1.UPF: wavefunction(s) 4D
renormalized
Message from routine setup :
BEWARE: nonlinear core correction is not consistent with hybrid XC
Subspace diagonalization in iterative solution of the eigenvalue
problem:
scalapack distributed-memory algorithm (size of sub-group: 2* 2
procs)
EXX: setup a grid of 576 q-points centered on each k-point
(k+q)-points:
0.0000000 0.0000000 0.0000000 1 1
0.0000000 0.0481125 0.0000000 2 1
0.0000000 0.0962250 0.0000000 3 1
...
...
...
...
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 185 103 28 48942 20512 2994
Max 187 104 30 48953 20562 3011
Sum 2965 1663 463 783157 328587 47995
Generating pointlists ...
new r_m : 0.2062 (alat units) 1.9136 (a.u.) for type 1
new r_m : 0.1530 (alat units) 1.4200 (a.u.) for type 2
new r_m : 0.1191 (alat units) 1.1048 (a.u.) for type 3
bravais-lattice index = 4
lattice parameter (alat) = 9.2781 a.u.
unit-cell volume = 4150.1179 (a.u.)^3
number of atoms/cell = 35
number of atomic types = 3
number of electrons = 305.00
number of Kohn-Sham states= 184
kinetic-energy cutoff = 70.0000 Ry
charge density cutoff = 500.0000 Ry
cutoff for Fock operator = 280.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
nstep = 200
...
...
...
...
...
...
...
k = 0.3333 0.5774 0.0000 ( 41046 PWs) bands (ev):
-13.7390 -13.7374 -13.6665 -8.7990 -8.7989 -6.8913 -4.1802 -4.1356
-4.1349 -3.0028 -3.0010 -2.9976 -2.6931 -2.6925 -2.2757 -0.8834
-0.8829 -0.7277 -0.3895 -0.3827 -0.0203 -0.0169 -0.0159 0.4987
0.5280 0.5295 0.7637 0.9391 0.9477 1.0125 1.1622 1.3201
1.3216 1.3365 1.3463 1.4772 1.4787 1.5356 1.5400 2.1528
2.1539 2.1601 2.7881 2.7915 2.7945 3.1314 3.1322 3.1327
3.1586 3.1611 3.1886 3.2162 3.2219 3.2240 3.2543 3.2551
3.2632 3.4139 3.4174 3.4177 3.5232 3.5237 3.5240 3.6183
3.6369 3.6623 3.6897 3.6940 3.7141 3.7170 3.7302 3.8341
3.8346 3.8353 3.8854 3.8938 3.9006 4.0944 4.0957 4.1029
4.1112 4.1134 4.1612 4.2078 4.2082 4.2089 4.2502 4.2624
4.2630 4.2642 4.4515 4.4534 4.4617 4.6281 4.6304 4.6323
4.6453 4.6756 4.6946 4.7396 4.8586 4.8765 4.9131 4.9614
4.9709 4.9884 5.0486 5.0621 5.0765 5.1794 5.1842 5.2172
5.3731 5.3732 5.3826 5.4016 5.4035 5.4135 5.4162 5.4326
5.5095 5.5176 5.5181 5.5653 5.6231 5.6367 5.6651 5.6729
5.7701 5.7709 5.7741 5.8010 5.8017 5.8046 6.0434 6.0611
6.0645 6.0857 6.0867 6.1048 6.1829 6.1857 6.1867 6.2095
6.2538 6.2790 6.2794 6.2798 6.3012 6.3017 6.3017 6.3093
6.3477 6.3512 6.3533 6.3733 6.3864 6.4035 6.4043 6.4052
6.4157 6.6673 6.7062 6.7149 7.3837 7.4199 7.4200 8.5154
8.5282 8.5375 10.0392 10.0432 10.0697 10.6317 10.8588 10.8605
11.2834 11.3283 11.3356 11.5503 11.5730 11.5761 11.7724 11.8683
the Fermi energy is 6.3329 ev
convergence has been achieved in 222 iterations
forrtl: severe (41): insufficient virtual memory
Image PC Routine Line Source
pw.x 00000000004B38D3 Unknown Unknown Unknown
pw.x 0000000000480F26 Unknown Unknown Unknown
pw.x 0000000000407506 Unknown Unknown Unknown
pw.x 0000000000407378 Unknown Unknown Unknown
pw.x 00000000004072E6 Unknown Unknown Unknown
libc.so.6 000000374681ED1D Unknown Unknown Unknown
pw.x 00000000004071D9 Unknown Unknown Unknown
forrtl: severe (41): insufficient virtual memory
Image PC Routine Line Source
pw.x 00000000004B38D3 Unknown Unknown Unknown
pw.x 0000000000480F26 Unknown Unknown Unknown
pw.x 0000000000407506 Unknown Unknown Unknown
pw.x 0000000000407378 Unknown Unknown Unknown
pw.x 00000000004072E6 Unknown Unknown Unknown
libc.so.6 000000374681ED1D Unknown Unknown Unknown
pw.x 00000000004071D9 Unknown Unknown Unknown
forrtl: severe (41): insufficient virtual memory
Image PC Routine Line Source
pw.x 00000000004B38D3 Unknown Unknown Unknown
pw.x 0000000000480F26 Unknown Unknown Unknown
pw.x 0000000000407506 Unknown Unknown Unknown
pw.x 0000000000407378 Unknown Unknown Unknown
pw.x 00000000004072E6 Unknown Unknown Unknown
libc.so.6 000000374681ED1D Unknown Unknown Unknown
pw.x 00000000004071D9 Unknown Unknown Unknown
forrtl: severe (41): insufficient virtual memory
Image PC Routine Line Source
pw.x 00000000004B38D3 Unknown Unknown Unknown
pw.x 0000000000480F26 Unknown Unknown Unknown
pw.x 0000000000407506 Unknown Unknown Unknown
pw.x 0000000000407378 Unknown Unknown Unknown
pw.x 00000000004072E6 Unknown Unknown Unknown
libc.so.6 000000374681ED1D Unknown Unknown Unknown
pw.x 00000000004071D9 Unknown Unknown Unknown
==========================================================
Is the problem related to the hardware of the computational node?
RAM: 32 Gb
SWAP: 8 Gb
Best,
Mohammad Moaddeli,
Chahid Chamran University of Ahvaz, Ahvaz
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160118/812e5862/attachment.html>
More information about the users
mailing list