[Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg
Антон Литвиненко
tenebrosus.scriptor at gmail.com
Sat Jan 19 15:05:13 CET 2013
Am 19.01.2013 15:42, schrieb Filippo Spiga:
> and if I correctly guess you are running the serial calculation using
> OpenMP.
I tried to run serial calculation both with OpenMP turned on or turned off.
> Since you running with lot K point I can say that before the
> ortho-diagonalization step due to some additional allocations
> the required memory blows up. I believe that if you can share also the
> upper part of the output is much better to understand your problem
> because in a specific point QE prints the memory required for some
> data structures allocated during the execution.
The whole output on OpenMP and CUDA-enabled (phiGEMM+MAGMA) version
built by Intel compilers follows.
============================================================================================================
*******************************************************************
GPU-accelerated Quantum ESPRESSO (v 5.0, build 8)
parallel : yes (GPUs per node = 1, GPUs per process = 1)
pinned memory : no
MAGMA : yes
USE_3D_FFT : no
*******************************************************************
Program PWSCF v.5.0.1 starts on 19Jan2013 at 8:54:58
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.php
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 1
Threads/MPI process: 4
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
Waiting for input...
Reading input from standard input
Subspace diagonalization in iterative solution of the eigenvalue
problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 5453 5453 1445 584977 584977 80909
bravais-lattice index = -12
lattice parameter (alat) = 8.0841 a.u.
unit-cell volume = 6053.9721 (a.u.)^3
number of atoms/cell = 80
number of atomic types = 4
number of electrons = 248.00
number of Kohn-Sham states= 124
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 8.084059 celldm(2)= 3.284065 celldm(3)= 3.505014
celldm(4)= 0.000000 celldm(5)= -0.094540 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 3.284065 0.000000 )
a(3) = ( -0.331364 0.000000 3.489315 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.094965 )
b(2) = ( 0.000000 0.304501 0.000000 )
b(3) = ( 0.000000 0.000000 0.286589 )
PseudoPot. # 1 for H read from file:
/home/igic402/Calculations/QE/pseudo/H.pbe-van_bm.UPF
MD5 check sum: b5ee9d7bfd3a09ee7748110bda690ff7
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 615 points, 1 beta functions with:
l(1) = 0
Q(r) pseudized with 8 coefficients, rinner = 0.800
PseudoPot. # 2 for C read from file:
/home/igic402/Calculations/QE/pseudo/C.pbe-van_bm.UPF
MD5 check sum: 1a69bf6b8db32088f5b2163dbdb77a27
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 721 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800
0.800
PseudoPot. # 3 for N read from file:
/home/igic402/Calculations/QE/pseudo/N.pbe-van_bm.UPF
MD5 check sum: 90d10febe142ad51ac9d5be1deb811c4
Pseudo is Ultrasoft, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 729 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800
0.800
PseudoPot. # 4 for S read from file:
/home/igic402/Calculations/QE/pseudo/S.pbe-van_bm.UPF
MD5 check sum: 5981569f150ce26f656387b858196b6a
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 811 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100
1.100
1.100 1.100
atomic species valence mass pseudopotential
H 1.00 1.00794 H ( 1.00)
C 4.00 12.01070 C ( 1.00)
N 5.00 14.00670 N ( 1.00)
S 6.00 32.06500 S ( 1.00)
4 Sym. Ops., with inversion, found ( 2 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 S tau( 1) = ( 0.2684171 1.1669595
0.0066646 )
2 C tau( 2) = ( 0.5686659 1.3303089
2.1485111 )
3 C tau( 3) = ( 0.4233110 1.1415080
2.3997069 )
4 C tau( 4) = ( 0.4445549 0.8169768
2.4066157 )
5 H tau( 5) = ( 0.5526033 0.7113284
2.2502595 )
6 C tau( 6) = ( 0.3042239 0.6522152
2.6470296 )
7 H tau( 7) = ( 0.3181627 0.4354670
2.6508329 )
8 C tau( 8) = ( 0.1437496 0.8058438
2.8815813 )
9 H tau( 9) = ( 0.0520837 0.6919524
3.0423341 )
10 C tau( 10) = ( 0.1188744 1.1296525
2.8781618 )
11 C tau( 11) = ( 0.2603015 1.2947753
2.6367361 )
12 H tau( 12) = ( 0.2460196 1.5116549
2.6333863 )
13 C tau( 13) = ( -0.0495938 1.3028870
3.1294972 )
14 N tau( 14) = ( -0.1772106 1.5711294
3.0464864 )
15 H tau( 15) = ( -0.1603209 1.6361210
2.8570515 )
16 H tau( 16) = ( -0.2772709 1.6811127
3.1819067 )
17 N tau( 17) = ( 0.5935690 1.1985851
1.8704824 )
18 H tau( 18) = ( 0.5268061 1.0111635
1.8416607 )
19 H tau( 19) = ( 0.6766363 1.3001612
1.7181389 )
20 S tau( 20) = ( 0.6976621 1.6940190
2.2185765 )
21 H tau( 21) = ( 0.7802248 0.0390804
2.0520664 )
22 S tau( 22) = ( -0.1947082 0.0519867
3.0153966 )
23 H tau( 23) = ( 0.1576816 2.9421935
0.0265188 )
24 C tau( 24) = ( -0.0657120 2.9723412
3.0854620 )
25 C tau( 25) = ( 0.0796429 2.7835403
2.8342662 )
26 C tau( 26) = ( 0.0583990 2.4590091
2.8273574 )
27 H tau( 27) = ( -0.0496494 2.3533607
2.9837136 )
28 C tau( 28) = ( 0.1987300 2.2942475
2.5869436 )
29 H tau( 29) = ( 0.1847912 2.0774993
2.5831402 )
30 C tau( 30) = ( 0.3592043 2.4478761
2.3523918 )
31 H tau( 31) = ( 0.4508702 2.3339847
2.1916390 )
32 C tau( 32) = ( 0.3840796 2.7716849
2.3558113 )
33 C tau( 33) = ( 0.2426525 2.9368076
2.5972370 )
34 H tau( 34) = ( 0.2569344 3.1536872
2.6005868 )
35 C tau( 35) = ( 0.5525477 2.9449193
2.1044759 )
36 N tau( 36) = ( 0.6801646 3.2131617
2.1874867 )
37 H tau( 37) = ( 0.6632748 3.2781533
2.3769217 )
38 N tau( 38) = ( -0.0906150 2.8406174
3.3634907 )
39 H tau( 39) = ( -0.0238521 2.6531958
3.3923124 )
40 S tau( 40) = ( 0.5659009 2.8089918
1.7379931 )
41 C tau( 41) = ( 0.0999701 1.9537557
1.3408043 )
42 C tau( 42) = ( 0.2453250 2.1425566
1.0896085 )
43 C tau( 43) = ( 0.2240811 2.4670879
1.0826997 )
44 H tau( 44) = ( 0.1160326 2.5727362
1.2390559 )
45 C tau( 45) = ( 0.3644120 2.6318494
0.8422858 )
46 H tau( 46) = ( 0.3504732 2.8485976
0.8384825 )
47 C tau( 47) = ( 0.5248863 2.4782208
0.6077341 )
48 H tau( 48) = ( 0.6165523 2.5921122
0.4469813 )
49 C tau( 49) = ( 0.5497616 2.1544121
0.6111536 )
50 C tau( 50) = ( 0.4083345 1.9892893
0.8525793 )
51 H tau( 51) = ( 0.4226164 1.7724097
0.8559291 )
52 C tau( 52) = ( 0.7182297 1.9811777
0.3598182 )
53 N tau( 53) = ( 0.8458466 1.7129353
0.4428290 )
54 H tau( 54) = ( 0.8289568 1.6479436
0.6322640 )
55 H tau( 55) = ( 0.9459068 1.6029519
0.3074087 )
56 N tau( 56) = ( 0.0750670 2.0854796
1.6188330 )
57 H tau( 57) = ( 0.1418299 2.2729011
1.6476547 )
58 H tau( 58) = ( -0.0080004 1.9839034
1.7711765 )
59 S tau( 59) = ( -0.0290262 1.5900456
1.2707389 )
60 S tau( 60) = ( 0.4002189 2.1171051
3.4826508 )
61 C tau( 61) = ( 0.7343479 0.3117234
0.4038534 )
62 C tau( 62) = ( 0.5889930 0.5005243
0.6550492 )
63 C tau( 63) = ( 0.6102369 0.8250556
0.6619580 )
64 H tau( 64) = ( 0.7182854 0.9307039
0.5056018 )
65 C tau( 65) = ( 0.4699059 0.9898171
0.9023719 )
66 H tau( 66) = ( 0.4838448 1.2065653
0.9061752 )
67 C tau( 67) = ( 0.3094317 0.8361885
1.1369236 )
68 H tau( 68) = ( 0.2177657 0.9500799
1.2976764 )
69 C tau( 69) = ( 0.2845564 0.5123798
1.1335041 )
70 C tau( 70) = ( 0.4259835 0.3472570
0.8920784 )
71 H tau( 71) = ( 0.4117016 0.1303774
0.8887286 )
72 C tau( 72) = ( 0.1160882 0.3391454
1.3848395 )
73 N tau( 73) = ( -0.0115286 0.0709030
1.3018287 )
74 H tau( 74) = ( 0.0053611 0.0059113
1.1123938 )
75 N tau( 75) = ( 0.7592510 0.4434472
0.1258247 )
76 H tau( 76) = ( 0.6924881 0.6308688
0.0970030 )
77 S tau( 77) = ( 0.1027351 0.4750728
1.7513223 )
78 H tau( 78) = ( 0.5109543 0.3418711
3.4627966 )
79 H tau( 79) = ( -0.1115888 3.2449842
1.4372490 )
80 S tau( 80) = ( 0.8633441 3.2320779
0.4739188 )
number of k points= 4
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.0761252 0.0835180), wk = 0.5000000
k( 2) = ( 0.1250000 0.0761252 -0.0597766), wk = 0.5000000
k( 3) = ( 0.3750000 0.0761252 0.1072593), wk = 0.5000000
k( 4) = ( 0.3750000 0.0761252 -0.0360353), wk = 0.5000000
Dense grid: 584977 G-vectors FFT dimensions: ( 48, 160, 162)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 138.54 Mb ( 73221, 124)
NL pseudopotentials 554.16 Mb ( 73221, 496)
Each V/rho on FFT grid 18.98 Mb (1244160)
Each G-vector array 4.46 Mb ( 584977)
G-vector shells 1.13 Mb ( 147725)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 554.16 Mb ( 73221, 496)
Each subspace H/S matrix 3.75 Mb ( 496, 496)
Each <psi_i|beta_j> matrix 0.94 Mb ( 496, 124)
Arrays for rho mixing 151.88 Mb (1244160, 8)
Initial potential from superposition of free atoms
starting charge 247.99812, renormalised to 248.00000
Starting wfc are 224 randomized atomic wfcs
total cpu time spent up to now is 67.0 secs
per-process dynamical memory: 1167.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cegterg (41):
cannot allocate hpsi
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
============================================================================================================
> Btw, are you trying also QE-GPU?
Yes, I tried both GPU-enabled and CPU-only version.
> (please mention name and institution if it is possible ;-)
Sorry, I forgot this. :(((
Thanks a lot!
Anton S. Lytvynenko,
L.V.Pisarzhevskii Institute of Physical Chemistry of the National
Academy of Sciences of Ukraine (PhD student).
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