[Pw_forum] PWscf on ATHLON cluster
Sergei Lisenkov
proffess at yandex.ru
Fri Dec 19 13:31:02 CET 2003
Dear PWscf users,
I tried to perform some calculations on ATHLON cluster (8 dual nodes) for carbon systems. I checked
the diamond structure (8 atoms in unit cell). But I met the disconvergence adter 1 step:
Program PWSCF v.1.3.1 starts ...
Today is 19Dec2003 at 15:23: 4
Parallel version (MPI)
Number of processors in use: 13
R & G space division: nprocp = 13
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8
noncolin = F
gamma_only = F
Planes per process (thick) : nr3 = 45 npp = 4 ncplane = 2025
Planes per process (smooth): nr3s= 25 npps= 2 ncplanes= 625
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 4 98 2636 2 39 673 10 82
2 4 98 2636 2 39 669 10 82
3 4 98 2636 2 39 669 10 82
4 4 98 2636 2 39 669 10 80
5 4 100 2636 2 39 665 10 80
6 4 98 2636 2 39 665 10 80
7 3 98 2636 2 39 665 10 80
8 3 98 2636 2 39 661 10 80
9 3 98 2636 2 39 665 10 80
10 3 100 2636 2 40 678 10 80
11 3 99 2635 2 40 678 10 80
12 3 99 2635 2 39 677 9 79
13 3 99 2635 1 39 675 10 80
0 45 1281 34265 25 509 8709 129 1045
Title:
Calculation of C-diamond, 8 atoms in unit cell, LDA
bravais-lattice index = 1
lattice parameter (a_0) = 8.0000 a.u.
unit-cell volume = 512.0000 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 1
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 250.0000 Ry
convergence threshold = 1.0E-01
beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW GGX GGC (1422)
iswitch = 3 nstep = ****
celldm(1)= 8.00000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( 0.0000 1.0000 0.0000 )
a(3) = ( 0.0000 0.0000 1.0000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.0000 0.0000 )
b(2) = ( 0.0000 1.0000 0.0000 )
b(3) = ( 0.0000 0.0000 1.0000 )
PSEUDO 1 is C (US) zval = 4.0 lmax= 1 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 793 points
The pseudopotential has 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.600 0.600 0.600
atomic species valence mass pseudopotential
C 4.00 12.01100 C ( 1.00)
cell mass = 7.30181 UMA
No symmetry!
Cartesian axes
site n. atom positions (a_0 units)
1 C tau( 1) = ( -0.2102321 -0.2102321 -0.2102321 )
2 C tau( 2) = ( 0.2102321 -0.2102321 0.2102321 )
3 C tau( 3) = ( 0.2102321 0.2102321 -0.2102321 )
4 C tau( 4) = ( -0.2102321 0.2102321 0.2102321 )
5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 )
6 C tau( 6) = ( 0.0000000 0.4204642 0.4204642 )
7 C tau( 7) = ( 0.4204642 0.0000000 0.4204642 )
8 C tau( 8) = ( 0.4204642 0.4204642 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
G cutoff = 405.2847 ( 34265 G-vectors) FFT grid: ( 45, 45, 45)
G cutoff = 162.1139 ( 8709 G-vectors) smooth grid: ( 25, 25, 25)
nbndx = 32 nbnd = 16 natomwfc = 32 npwx = 82
nelec = 32.00 nkb = 64 ngl = 2636
Initial potential from superposition of free atoms
Starting wfc are atomic
total cpu time spent up to now is 1.52 secs
iteration # 1 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 2.8
total energy = -89.64033720 ryd
estimated scf accuracy < 0.39762556 ryd
total cpu time spent up to now is 2.22 secs
iteration # 2 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 1.24E-03, avg # of iterations = 4.8
total energy = -88.84743196 ryd
estimated scf accuracy < 1.32539489 ryd
total cpu time spent up to now is 3.21 secs
iteration # 3 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 1.24E-03, avg # of iterations = 4.1
total energy = -89.60469858 ryd
estimated scf accuracy < 0.24082707 ryd
total cpu time spent up to now is 4.15 secs
iteration # 4 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 7.53E-04, avg # of iterations = 3.5
! total energy = -89.76070592 ryd
estimated scf accuracy < 0.03414841 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.04841235 -0.01107637 0.10650106
atom 2 type 1 force = 0.14285280 0.01861693 0.03950076
atom 3 type 1 force = 0.14141795 0.11840410 0.10854035
atom 4 type 1 force = -0.01643065 0.11076508 0.03417804
atom 5 type 1 force = -0.03470170 -0.03612651 -0.03027343
atom 6 type 1 force = 0.11134529 -0.12320537 -0.14589637
atom 7 type 1 force = -0.12834744 0.09751990 -0.16098688
atom 8 type 1 force = -0.16772389 -0.17489775 0.04843647
Total force = 0.510769 Total SCF correction = 0.277674
entering subroutine stress ...
total stress (a.u.) (kbar) P= 71.14
0.00010302 -0.00000178 0.00056467 15.15 -0.26 83.07
-0.00000178 0.00039066 0.00074725 -0.26 57.47 109.92
0.00056467 0.00074725 0.00095718 83.07 109.92 140.81
Parrinello-Rahman Damped Cell-Dynamics Minimization
convergence thresholds: EPSE = 0.10E-03 EPSF = 0.10E-02 EPSP = 0.50E+00
Entering Dynamics; it = 1 time = 0.00000 pico-seconds
new lattice vectors (alat unit) :
1.000000083 -0.000000001 0.000000453
-0.000000001 1.000000313 0.000000599
0.000000453 0.000000599 1.000000767
new unit-cell volume = 512.0006 (a.u.)^3
new positions in cryst coord
C -0.210232484 -0.210232199 -0.210231304
C 0.210233203 -0.210231973 0.210232416
C 0.210233192 0.210233017 -0.210231289
C -0.210232240 0.210232958 0.210232375
C -0.000000264 -0.000000275 -0.000000230
C 0.000000848 0.420463292 0.420463120
C 0.420463253 0.000000742 0.420463005
C 0.420462953 0.420462899 0.000000369
new positions in cart coord (alat unit)
C -0.210232596 -0.210232391 -0.210231687
C 0.210233315 -0.210231914 0.210232546
C 0.210233114 0.210232956 -0.210231229
C -0.210232163 0.210233150 0.210232567
C -0.000000264 -0.000000275 -0.000000230
C 0.000001037 0.420463676 0.420463694
C 0.420463478 0.000000994 0.420463518
C 0.420462988 0.420463030 0.000000811
Ekin = 0.00000000 Ryd T = 0.0 K Etot = -89.76070592
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
0.0000000 0.0000000 0.0000000 2.0000000
total cpu time spent up to now is 7.11 secs
iteration # 1 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
warning : 2 eigenvectors not converged after 4 attemps
ethr = 7.53E-04, avg # of iterations = 68.3
integrated charge = 7970.93579446
total energy =*************** ryd
estimated scf accuracy <*************** ryd
total cpu time spent up to now is 13.69 secs
iteration # 2 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
warning : 3 eigenvectors not converged after 2 attemps
ethr = 1.00E-02, avg # of iterations = 31.8
integrated charge = 0.12451317
total energy =-68582.00853807 ryd
estimated scf accuracy <*************** ryd
total cpu time spent up to now is 17.14 secs
iteration # 3 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
warning : 4 eigenvectors not converged after 1 attemps
ethr = 1.00E-02, avg # of iterations = 16.4
integrated charge = 0.19686936
total energy =-62713.31117503 ryd
estimated scf accuracy <*************** ryd
total cpu time spent up to now is 19.27 secs
iteration # 4 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
warning : 1 eigenvectors not converged after 1 attemps
ethr = 1.00E-02, avg # of iterations = 9.1
integrated charge = 0.20961502
total energy =-61801.97633384 ryd
estimated scf accuracy <*************** ryd
total cpu time spent up to now is 20.68 secs
iteration # 5 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.3
integrated charge = 0.20978234
total energy =-61555.06003161 ryd
estimated scf accuracy <*************** ryd
total cpu time spent up to now is 21.55 secs
iteration # 6 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 9.8
integrated charge = 0.22364973
total energy =-60829.05367412 ryd
estimated scf accuracy <*************** ryd
total cpu time spent up to now is 23.05 secs
iteration # 7 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
warning : 3 eigenvectors not converged after 1 attemps
ethr = 1.00E-02, avg # of iterations = 15.9
integrated charge = 0.27674792
total energy =-57151.36271893 ryd
estimated scf accuracy <*************** ryd
total cpu time spent up to now is 25.13 secs
iteration # 8 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
warning : 2 eigenvectors not converged after 1 attemps
ethr = 1.00E-02, avg # of iterations = 14.9
integrated charge = 0.32040480
total energy =-54820.11646643 ryd
estimated scf accuracy <156960.66204163 ryd
total cpu time spent up to now is 27.17 secs
iteration # 9 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 5.2
integrated charge = 0.32198903
total energy =-54790.74751836 ryd
estimated scf accuracy <127278.85530751 ryd
total cpu time spent up to now is 28.26 secs
iteration # 10 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.0
integrated charge = 0.32181453
total energy =-54828.94883453 ryd
estimated scf accuracy <161904.22683110 ryd
total cpu time spent up to now is 29.11 secs
iteration # 11 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 5.6
integrated charge = 0.32589278
total energy =-54283.70923535 ryd
estimated scf accuracy < 0.13975491 ryd
total cpu time spent up to now is 30.21 secs
iteration # 12 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
warning : 2 eigenvectors not converged after 1 attemps
ethr = 4.37E-04, avg # of iterations = 12.7
integrated charge = 0.33026094
total energy =-54284.75510936 ryd
estimated scf accuracy < 0.16240115 ryd
total cpu time spent up to now is 32.02 secs
iteration # 13 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 4.37E-04, avg # of iterations = 3.1
integrated charge = 0.33024571
total energy =-54284.75980825 ryd
estimated scf accuracy < 0.16311350 ryd
total cpu time spent up to now is 32.88 secs
iteration # 14 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 4.37E-04, avg # of iterations = 3.0
integrated charge = 0.33023441
total energy =-54284.75675028 ryd
estimated scf accuracy < 0.15355886 ryd
total cpu time spent up to now is 33.78 secs
iteration # 15 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 4.37E-04, avg # of iterations = 3.0
integrated charge = 0.33023653
total energy =-54284.70372435 ryd
estimated scf accuracy < 0.15288852 ryd
total cpu time spent up to now is 34.63 secs
iteration # 16 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 4.37E-04, avg # of iterations = 3.0
integrated charge = 0.33022071
total energy =-54284.66090698 ryd
estimated scf accuracy < 0.26644347 ryd
total cpu time spent up to now is 35.47 secs
iteration # 17 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 4.37E-04, avg # of iterations = 3.0
integrated charge = 0.33022050
total energy =-54284.63327082 ryd
estimated scf accuracy < 0.34142825 ryd
total cpu time spent up to now is 36.38 secs
iteration # 18 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 4.37E-04, avg # of iterations = 3.0
integrated charge = 0.33020502
total energy =-54284.67953576 ryd
estimated scf accuracy < 0.19171106 ryd
total cpu time spent up to now is 37.26 secs
iteration # 19 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 4.37E-04, avg # of iterations = 3.0
integrated charge = 0.33020680
! total energy =-54284.74980760 ryd
estimated scf accuracy < 0.03935158 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = ******************************************
atom 2 type 1 force = ******************************************
atom 3 type 1 force = ******************************************
atom 4 type 1 force = ******************************************
atom 5 type 1 force = 39653.05856598****************************
atom 6 type 1 force = -4050.39023863****************************
atom 7 type 1 force = ******************************************
atom 8 type 1 force = ******************************************
Total force = ************ Total SCF correction = ************
entering subroutine stress ...
total stress (a.u.) (kbar) P=********
*************************************** ******************************
*************************************** ******************************
*************************************** ******************************
Entering Dynamics; it = 2 time = 0.00005 pico-seconds
new lattice vectors (alat unit) :
??????????????????????????????????????????
??????????????????????????????????????????
??????????????????????????????????????????
new unit-cell volume =???????????? (a.u.)^3
new positions in cryst coord
C ??????????????????????????????????????????
C ??????????????????????????????????????????
C ??????????????????????????????????????????
C ??????????????????????????????????????????
C ??????????????????????????????????????????
C ??????????????????????????????????????????
C ??????????????????????????????????????????
C ??????????????????????????????????????????
new positions in cart coord (alat unit)
C ??????????????????????????????????????????
C ??????????????????????????????????????????
C ??????????????????????????????????????????
C ??????????????????????????????????????????
C ??????????????????????????????????????????
C ??????????????????????????????????????????
C ??????????????????????????????????????????
C ??????????????????????????????????????????
Ekin = ?????????????? Ryd T = ?????? K Etot = ??????????????
NEW-OLD atomic charge density approx. for the potential
Warning: negative or imaginary starting charge ???????????????????????? 1
NEW K-POINTS
???????????????????????????????????? 2.0000000
Warning: negative or imaginary starting charge ???????????????????????? 1
total cpu time spent up to now is 40.39 secs
iteration # 1 ecut= 25.00 ryd beta=0.70
Conjugate-gradient style diagonalization
ethr = 4.37E-04, avg # of iterations = 3.0
! total energy =??????????????? ryd
estimated scf accuracy <??????????????? ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = ??????????????????????????????????????????
atom 2 type 1 force = ??????????????????????????????????????????
atom 3 type 1 force = ??????????????????????????????????????????
atom 4 type 1 force = ??????????????????????????????????????????
atom 5 type 1 force = ??????????????????????????????????????????
atom 6 type 1 force = ??????????????????????????????????????????
atom 7 type 1 force = ??????????????????????????????????????????
atom 8 type 1 force = ??????????????????????????????????????????
Total force = ???????????? Total SCF correction = ????????????
entering subroutine stress ...
On My another computer (HP workstation) it was done succesfully. I used Intel compiler (7.0) and
LAM-MPI 7.0.3 (with Myrinet). What is the reason of my crash calculation?
Thank you for help,
Best wishes,
Sergey
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