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Dear QE community,<br>
<br>
I've built 5.0.1 version and checked it works good on simple (small)
cases like solid H2O2 optimization.<br>
<br>
But than I tried to re-run older calculation with dithioamide of
1,3-benzenedicarboxylic acid (80 atoms in unit cell) which
successufully had run on 4.3.2 version, and got the following:<br>
<br>
============================================================================================================<br>
per-process dynamical memory: 1004.6 Mb<br>
<br>
Self-consistent Calculation<br>
<br>
iteration # 1 ecut= 80.00 Ry beta=0.70<br>
Davidson diagonalization with overlap<br>
ethr = 1.00E-02, avg # of iterations = 2.0<br>
<br>
total cpu time spent up to now is 369.0 secs<br>
<br>
total energy = -719.76545197 Ry<br>
Harris-Foulkes estimate = -727.66856314 Ry<br>
estimated scf accuracy < 11.99096252 Ry<br>
<br>
iteration # 2 ecut= 80.00 Ry beta=0.70<br>
Davidson diagonalization with overlap<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine cegterg (5014):<br>
cannot allocate spsi<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
============================================================================================================<br>
<br>
The input: <br>
<br>
============================================================================================================<br>
&control<br>
prefix='mthio_bench_80Ry',<br>
pseudo_dir='/home/igic402/Calculations/QE/pseudo'<br>
outdir = '/home/igic402/Calculations/QE/large',<br>
/<br>
&system <br>
ibrav= -12, A=4.2779,B=14.0489,C=14.9941,cosBC=0,cosAC=-0.09454
,cosAB=0, <br>
nat= 80, ntyp= 4,<br>
ecutwfc = 80.0, <br>
/<br>
&electrons<br>
/<br>
ATOMIC_SPECIES<br>
H 1.00794 H.pbe-van_bm.UPF<br>
C 12.0107 C.pbe-van_bm.UPF<br>
N 14.0067 N.pbe-van_bm.UPF<br>
S 32.065 S.pbe-van_bm.UPF<br>
ATOMIC_POSITIONS crystal<br>
S 0.26905 0.35534 0.00191<br>
C 0.7727 0.40508 0.61574<br>
C 0.6512 0.34759 0.68773<br>
C 0.6731 0.24877 0.68971<br>
H 0.7663 0.2166 0.6449<br>
C 0.5556 0.1986 0.75861<br>
H 0.5699 0.1326 0.7597<br>
C 0.4174 0.24538 0.82583<br>
H 0.3410 0.2107 0.8719<br>
C 0.3922 0.34398 0.82485<br>
C 0.5107 0.39426 0.75566<br>
H 0.4961 0.4603 0.7547<br>
C 0.2476 0.39673 0.89688<br>
N 0.1121 0.47841 0.87309<br>
H 0.1110 0.4982 0.8188<br>
H 0.0249 0.5119 0.9119<br>
N 0.7712 0.36497 0.53606<br>
H 0.7017 0.3079 0.5278<br>
H 0.8398 0.3959 0.4924<br>
S 0.90835 0.51583 0.63582<br>
H 0.9751 0.0119 0.5881<br>
S 0.09165 0.01583 0.86418<br>
H 0.1602 0.8959 0.0076<br>
C 0.2273 0.90508 0.88426<br>
C 0.3488 0.84759 0.81227<br>
C 0.3269 0.74877 0.81029<br>
H 0.2337 0.7166 0.8551<br>
C 0.4444 0.6986 0.74139<br>
H 0.4301 0.6326 0.7403<br>
C 0.5826 0.74538 0.67417<br>
H 0.6590 0.7107 0.6281<br>
C 0.6078 0.84398 0.67515<br>
C 0.4893 0.89426 0.74434<br>
H 0.5039 0.9603 0.7453<br>
C 0.7524 0.89673 0.60312<br>
N 0.8879 0.97841 0.62691<br>
H 0.8890 0.9982 0.6812<br>
N 0.2288 0.86497 0.96394<br>
H 0.2983 0.8079 0.9722<br>
S 0.73095 0.85534 0.49809<br>
C 0.2273 0.59492 0.38426<br>
C 0.3488 0.65241 0.31227<br>
C 0.3269 0.75123 0.31029<br>
H 0.2337 0.7834 0.3551<br>
C 0.4444 0.8014 0.24139<br>
H 0.4301 0.8674 0.2403<br>
C 0.5826 0.75462 0.17417<br>
H 0.6590 0.7893 0.1281<br>
C 0.6078 0.65602 0.17515<br>
C 0.4893 0.60574 0.24434<br>
H 0.5039 0.5397 0.2453<br>
C 0.7524 0.60327 0.10312<br>
N 0.8879 0.52159 0.12691<br>
H 0.8890 0.5018 0.1812<br>
H 0.9751 0.4881 0.0881<br>
N 0.2288 0.63503 0.46394<br>
H 0.2983 0.6921 0.4722<br>
H 0.1602 0.6041 0.5076<br>
S 0.09165 0.48417 0.36418<br>
S 0.73095 0.64466 0.99809<br>
C 0.7727 0.09492 0.11574<br>
C 0.6512 0.15241 0.18773<br>
C 0.6731 0.25123 0.18971<br>
H 0.7663 0.2834 0.1449<br>
C 0.5556 0.3014 0.25861<br>
H 0.5699 0.3674 0.2597<br>
C 0.4174 0.25462 0.32583<br>
H 0.3410 0.2893 0.3719<br>
C 0.3922 0.15602 0.32485<br>
C 0.5107 0.10574 0.25566<br>
H 0.4961 0.0397 0.2547<br>
C 0.2476 0.10327 0.39688<br>
N 0.1121 0.02159 0.37309<br>
H 0.1110 0.0018 0.3188<br>
N 0.7712 0.13503 0.03606<br>
H 0.7017 0.1921 0.0278<br>
S 0.26905 0.14466 0.50191<br>
H 0.8398 0.1041 0.9924<br>
H 0.0249 0.9881 0.4119<br>
S 0.90835 0.98417 0.13582<br>
<br>
K_POINTS automatic<br>
4 2 2 1 1 1<br>
============================================================================================================<br>
<br>
When I reduce k-point grid to gamma point only, the calculation runs
successfully.<br>
<br>
The problem persists when turning on/off OpenMP and CUDA; both with
GNU (4.4.6) and Intel (13.0.1) compilers, MKL and reference BLAS.<br>
<br>
System: Intel(R) Core(TM) i7-2600K CPU @ 3.40GHz; 4 cores; 16 Gb of
RAM; 32-bit CentOS 6.2 (PAE kernel 2.6.32-220.13.1.el6.i686).<br>
<br>
<br>
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