Abinit 7.2.1 MPI Same input file different output file
Posted: Thu Jul 11, 2013 5:13 pm
Hi,
I compiled Abinit 7.2.1 with MPI succesfully and wanted to make a benchmark test. I created a input file and ran it on the same machine with a different count of processors. I chose 16 and 64 processors. Now, the results are completely different.
Input file:
The difference between the input file for 16 and 64 processors are npfft and npband. (64 procs = npfft 8 , npband 8 )
The main difference in the output files are:
And the end:
I do not know why this problem occurs. Is it a problem with the input file? Or could this be a bug of abinit ?
Chris
I compiled Abinit 7.2.1 with MPI succesfully and wanted to make a benchmark test. I created a input file and ran it on the same machine with a different count of processors. I chose 16 and 64 processors. Now, the results are completely different.
Input file:
Code: Select all
########################## Definition of cell #################################
acell 1.9118357528E+01 1.9118357528E+01 1.9612307652E+01 Bohr
rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
########################### Definition of atoms ################################
ntypat 2
znucl 8.00000 40.00000
natom 96
xred 1.2500000000E-01 -5.2909066017E-17 1.2500000000E-01
1.2500000000E-01 2.5000000000E-01 3.7500000000E-01
3.7500000000E-01 2.5000000000E-01 1.2500000000E-01
3.7500000000E-01 -5.2909066017E-17 3.7500000000E-01
6.2500000000E-01 -5.2909066017E-17 1.2500000000E-01
6.2500000000E-01 2.5000000000E-01 3.7500000000E-01
8.7500000000E-01 2.5000000000E-01 1.2500000000E-01
8.7500000000E-01 -5.2909066017E-17 3.7500000000E-01
1.2500000000E-01 5.0000000000E-01 1.2500000000E-01
1.2500000000E-01 7.5000000000E-01 3.7500000000E-01
3.7500000000E-01 7.5000000000E-01 1.2500000000E-01
3.7500000000E-01 5.0000000000E-01 3.7500000000E-01
1.2500000000E-01 -5.2909066017E-17 6.2500000000E-01
1.2500000000E-01 2.5000000000E-01 8.7500000000E-01
3.7500000000E-01 2.5000000000E-01 6.2500000000E-01
3.7500000000E-01 -5.2909066017E-17 8.7500000000E-01
6.2500000000E-01 5.0000000000E-01 1.2500000000E-01
6.2500000000E-01 7.5000000000E-01 3.7500000000E-01
8.7500000000E-01 7.5000000000E-01 1.2500000000E-01
8.7500000000E-01 5.0000000000E-01 3.7500000000E-01
6.2500000000E-01 -5.2909066017E-17 6.2500000000E-01
6.2500000000E-01 2.5000000000E-01 8.7500000000E-01
8.7500000000E-01 2.5000000000E-01 6.2500000000E-01
8.7500000000E-01 -5.2909066017E-17 8.7500000000E-01
1.2500000000E-01 5.0000000000E-01 6.2500000000E-01
1.2500000000E-01 7.5000000000E-01 8.7500000000E-01
3.7500000000E-01 7.5000000000E-01 6.2500000000E-01
3.7500000000E-01 5.0000000000E-01 8.7500000000E-01
6.2500000000E-01 5.0000000000E-01 6.2500000000E-01
6.2500000000E-01 7.5000000000E-01 8.7500000000E-01
8.7500000000E-01 7.5000000000E-01 6.2500000000E-01
8.7500000000E-01 5.0000000000E-01 8.7500000000E-01
-7.2858385991E-17 1.2500000000E-01 4.7496459713E-01
-7.2858385991E-17 1.2500000000E-01 2.2496459713E-01
-7.2858385991E-17 3.7500000000E-01 2.7503540287E-01
-7.2858385991E-17 3.7500000000E-01 2.5035402873E-02
2.5000000000E-01 1.2500000000E-01 2.7503540287E-01
2.5000000000E-01 1.2500000000E-01 2.5035402873E-02
2.5000000000E-01 3.7500000000E-01 4.7496459713E-01
2.5000000000E-01 3.7500000000E-01 2.2496459713E-01
5.0000000000E-01 1.2500000000E-01 4.7496459713E-01
5.0000000000E-01 1.2500000000E-01 2.2496459713E-01
5.0000000000E-01 3.7500000000E-01 2.7503540287E-01
5.0000000000E-01 3.7500000000E-01 2.5035402873E-02
7.5000000000E-01 1.2500000000E-01 2.7503540287E-01
7.5000000000E-01 1.2500000000E-01 2.5035402873E-02
7.5000000000E-01 3.7500000000E-01 4.7496459713E-01
7.5000000000E-01 3.7500000000E-01 2.2496459713E-01
-7.2858385991E-17 6.2500000000E-01 4.7496459713E-01
-7.2858385991E-17 6.2500000000E-01 2.2496459713E-01
-7.2858385991E-17 8.7500000000E-01 2.7503540287E-01
-7.2858385991E-17 8.7500000000E-01 2.5035402873E-02
2.5000000000E-01 6.2500000000E-01 2.7503540287E-01
2.5000000000E-01 6.2500000000E-01 2.5035402873E-02
2.5000000000E-01 8.7500000000E-01 4.7496459713E-01
2.5000000000E-01 8.7500000000E-01 2.2496459713E-01
-7.2858385991E-17 1.2500000000E-01 9.7496459713E-01
-7.2858385991E-17 1.2500000000E-01 7.2496459713E-01
-7.2858385991E-17 3.7500000000E-01 7.7503540287E-01
-7.2858385991E-17 3.7500000000E-01 5.2503540287E-01
2.5000000000E-01 1.2500000000E-01 7.7503540287E-01
2.5000000000E-01 1.2500000000E-01 5.2503540287E-01
2.5000000000E-01 3.7500000000E-01 9.7496459713E-01
2.5000000000E-01 3.7500000000E-01 7.2496459713E-01
5.0000000000E-01 6.2500000000E-01 4.7496459713E-01
5.0000000000E-01 6.2500000000E-01 2.2496459713E-01
5.0000000000E-01 8.7500000000E-01 2.7503540287E-01
5.0000000000E-01 8.7500000000E-01 2.5035402873E-02
7.5000000000E-01 6.2500000000E-01 2.7503540287E-01
7.5000000000E-01 6.2500000000E-01 2.5035402873E-02
7.5000000000E-01 8.7500000000E-01 4.7496459713E-01
7.5000000000E-01 8.7500000000E-01 2.2496459713E-01
5.0000000000E-01 1.2500000000E-01 9.7496459713E-01
5.0000000000E-01 1.2500000000E-01 7.2496459713E-01
5.0000000000E-01 3.7500000000E-01 7.7503540287E-01
5.0000000000E-01 3.7500000000E-01 5.2503540287E-01
7.5000000000E-01 1.2500000000E-01 7.7503540287E-01
7.5000000000E-01 1.2500000000E-01 5.2503540287E-01
7.5000000000E-01 3.7500000000E-01 9.7496459713E-01
7.5000000000E-01 3.7500000000E-01 7.2496459713E-01
-7.2858385991E-17 6.2500000000E-01 9.7496459713E-01
-7.2858385991E-17 6.2500000000E-01 7.2496459713E-01
-7.2858385991E-17 8.7500000000E-01 7.7503540287E-01
-7.2858385991E-17 8.7500000000E-01 5.2503540287E-01
2.5000000000E-01 6.2500000000E-01 7.7503540287E-01
2.5000000000E-01 6.2500000000E-01 5.2503540287E-01
2.5000000000E-01 8.7500000000E-01 9.7496459713E-01
2.5000000000E-01 8.7500000000E-01 7.2496459713E-01
5.0000000000E-01 6.2500000000E-01 9.7496459713E-01
5.0000000000E-01 6.2500000000E-01 7.2496459713E-01
5.0000000000E-01 8.7500000000E-01 7.7503540287E-01
5.0000000000E-01 8.7500000000E-01 5.2503540287E-01
7.5000000000E-01 6.2500000000E-01 7.7503540287E-01
7.5000000000E-01 6.2500000000E-01 5.2503540287E-01
7.5000000000E-01 8.7500000000E-01 9.7496459713E-01
7.5000000000E-01 8.7500000000E-01 7.2496459713E-01
typat 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
chkprim 0 # dos not check for primitive unit-cells
########################## Definition of k-Points ##########################
kptopt 0 # read k-Points from nkpt
nkpt 1 # number of k-Points
nband 400 # number of Bands
##################### Definition of the planewave basis set #####################
ecut 10.0 # Maximal kinetic energy cut-off. in Hartree
######################## Exchange-correlation functional ########################
ixc 7 # LDA Perdew-Wang 92 functional
########################## Optimization of latice ##########################
ionmov 2 # optimization of atom positions with the Broyden-Fletcher-Goldfarb-Shanno Minimization-Method
optcell 2 # optimize cell
tolmxf 1e-5 # max gradient on ion or stress in cell optimization
strfact 20 # stopping criterion for cell optimization
iscf 7 # Self-consistent calculation, using algorithm 7
ntime 500 # Max. number of ion/cell optimization steps
ecutsm 0.5 # needed for variable cell
dilatmx 1.1 # needed for variable cell
######################## definition of the SCF procedure ########################
toldff 1.0d-8 # SCF stopping criterion
nstep 250 # Maximal number of SCF cycles
diemac 5.0 # Dielectric constant
######################## parallelisation parameters for Abinit ########################
# autoparal 0 # 0 The number of processors per parallelization level is determined by mean
# of a simple (but relatively efficient) heuristic. A scaling factor is attributed
# to each level and an simple speedup factor is computed.
# 1 Same as 0 but make small benchmark
#
#
paral_kgb= 1 # 0: only k-Point parallelisation (default)
# 1: all parallelisation Methods are used
# -X: calculates options for parallelisation with up to X Processors
npimage 1
npkpt 1 # Number of Processors at the k-Point level, npkpt should be a divisor or equal to with
# the number of k-point/spin-components (nkpt*nsppol
npspinor 1 # Number of Processors at the SPINOR level, can be 1 or 2
npfft 4 # Number of Processors at the FFT level
npband 4 # Number of Processors at the BAND level, npband has to be a divisor or equal to nband
bandpp 1
# nproc 16
######################## Timinganalysis of Abinit ########################
timopt 2 # short analysis, appropriate for parallel execution
The difference between the input file for 16 and 64 processors are npfft and npband. (64 procs = npfft 8 , npband 8 )
The main difference in the output files are:
Code: Select all
< P mgfft = 64 mkmem = 1 mpssoang= 4 mpw = 450
< mqgrid = 3072 natom = 96 nfft = 57600 nkpt = 1
---
> P mgfft = 64 mkmem = 1 mpssoang= 4 mpw = 110
> mqgrid = 3072 natom = 96 nfft = 32768 nkpt = 1
36c36
< P This job should need less than 33.529 Mbytes of memory.
---
> P This job should need less than 25.857 Mbytes of memory.
38c38
< _ WF disk file : 10.988 Mbytes ; DEN or POT disk file : 0.441 Mbytes.
---
> _ WF disk file : 5.373 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
69c69
< ngfft 60 60 64
---
> ngfft 64 64 64
71,72c71,72
< npband 4
< npfft 4
---
> npband 8
> npfft 8
710c710
< - nproc = 16
---
> - nproc = 64
724,725c724,725
< getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 60 60 64
< ecut(hartree)= 12.100 => boxcut(ratio)= 2.00421
---
> getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
> ecut(hartree)= 12.100 => boxcut(ratio)= 2.08398
757c757
< P newkpt: treating 400 bands with npw= 450 for ikpt= 1 by node 0
---
> P newkpt: treating 400 bands with npw= 110 for ikpt= 1 by node 0
759c759
< _setup2: Arith. and geom. avg. npw (full set) are 899.000 899.000
---
> _setup2: Arith. and geom. avg. npw (full set) are 219.000 219.000
772,787c772,787
< ETOT 1 -2368.4820676398 -2.368E+03 1.368E-02 5.108E+04 2.374E-02 2.374E-02
< ETOT 2 -2391.2668184971 -2.278E+01 2.150E-03 5.675E+04 4.297E-02 6.671E-02
< ETOT 3 -2457.2501362477 -6.598E+01 4.649E-03 4.297E+03 2.801E-02 3.870E-02
< ETOT 4 -2460.0211630895 -2.771E+00 5.189E-04 1.790E+03 2.185E-02 1.685E-02
< ETOT 5 -2461.9018370195 -1.881E+00 1.543E-03 2.858E+02 1.261E-02 4.246E-03
< ETOT 6 -2462.3311794299 -4.293E-01 3.722E-04 5.256E+01 6.649E-03 1.089E-02
< ETOT 7 -2462.4101563396 -7.898E-02 1.325E-03 5.065E-01 2.273E-03 8.621E-03
< ETOT 8 -2462.4112664867 -1.110E-03 7.629E-04 9.312E-02 2.808E-05 8.649E-03
< ETOT 9 -2462.4113995269 -1.330E-04 3.805E-04 5.110E-03 3.897E-05 8.688E-03
< ETOT 10 -2462.4114077514 -8.224E-06 4.988E-04 1.067E-05 3.995E-05 8.728E-03
< ETOT 11 -2462.4114077989 -4.751E-08 6.692E-05 1.857E-06 9.352E-06 8.719E-03
< ETOT 12 -2462.4114078035 -4.654E-09 6.397E-05 2.361E-07 1.990E-06 8.721E-03
< ETOT 13 -2462.4114078038 -2.597E-10 2.520E-05 2.093E-08 2.863E-07 8.721E-03
< ETOT 14 -2462.4114078038 -8.640E-12 5.826E-05 6.588E-11 6.879E-08 8.721E-03
< ETOT 15 -2462.4114078037 8.322E-11 3.389E-05 1.100E-11 4.445E-09 8.721E-03
< ETOT 16 -2462.4114078038 -3.593E-11 5.722E-05 1.324E-12 8.314E-09 8.721E-03
---
> ETOT 1 -2367.2721415410 -2.367E+03 6.702E-03 5.885E+04 2.177E-02 2.177E-02
> ETOT 2 -2390.3825555488 -2.311E+01 2.384E-03 6.550E+04 4.532E-02 6.709E-02
> ETOT 3 -2457.1229146450 -6.674E+01 4.312E-03 5.023E+03 2.814E-02 3.895E-02
> ETOT 4 -2459.9690730673 -2.846E+00 4.784E-04 2.088E+03 2.201E-02 1.694E-02
> ETOT 5 -2461.9267385418 -1.958E+00 6.100E-04 3.081E+02 1.273E-02 4.216E-03
> ETOT 6 -2462.3274491405 -4.007E-01 4.322E-04 6.312E+01 6.787E-03 1.100E-02
> ETOT 7 -2462.4105384131 -8.309E-02 1.239E-03 6.928E-01 2.405E-03 8.599E-03
> ETOT 8 -2462.4118347978 -1.296E-03 1.187E-03 1.022E-01 4.807E-05 8.647E-03
> ETOT 9 -2462.4119644214 -1.296E-04 3.547E-04 5.515E-03 4.022E-05 8.687E-03
> ETOT 10 -2462.4119723249 -7.904E-06 2.410E-04 1.986E-05 4.044E-05 8.727E-03
> ETOT 11 -2462.4119723848 -5.992E-08 5.000E-05 1.278E-06 8.589E-06 8.719E-03
> ETOT 12 -2462.4119723881 -3.261E-09 5.128E-05 2.386E-07 1.746E-06 8.721E-03
> ETOT 13 -2462.4119723883 -2.260E-10 2.665E-05 1.158E-08 2.341E-07 8.720E-03
> ETOT 14 -2462.4119723883 1.410E-11 5.714E-05 3.477E-10 8.439E-08 8.720E-03
> ETOT 15 -2462.4119723882 6.048E-11 2.976E-05 8.458E-12 3.422E-09 8.720E-03
> ETOT 16 -2462.4119723883 -2.547E-11 5.082E-05 4.609E-13 5.691E-09 8.720E-03
790c790
< for the second time, max diff in force= 8.314E-09 < toldff= 1.000E-08
---
> for the second time, max diff in force= 5.691E-09 < toldff= 1.000E-08
793,795c793,795
< sigma(1 1)= -1.95972962E-03 sigma(3 2)= 0.00000000E+00
< sigma(2 2)= -1.95972962E-03 sigma(3 1)= 0.00000000E+00
< sigma(3 3)= -4.02807783E-04 sigma(2 1)= 0.00000000E+00
---
> sigma(1 1)= -1.96003380E-03 sigma(3 2)= 0.00000000E+00
> sigma(2 2)= -1.96003380E-03 sigma(3 1)= 0.00000000E+00
> sigma(3 3)= -4.02834615E-04 sigma(2 1)= 0.00000000E+00And the end:
Code: Select all
< Kinetic energy = 9.93690167645823E+02
< Hartree energy = 3.93717696421584E+02
< XC energy = -3.91751742048772E+02
< Ewald energy = -2.08525423378056E+03
< PspCore energy = 1.75110024949479E+02
< Loc. psp. energy= -1.40544743655025E+03
< NL psp energy= -1.42757589113189E+02
< >>>>>>>>> Etotal= -2.46269311247589E+03
---
> Kinetic energy = 9.92681913601260E+02
> Hartree energy = 3.97516902571849E+02
> XC energy = -3.91413261787718E+02
> Ewald energy = -2.07591361589307E+03
> PspCore energy = 1.73187834946967E+02
> Loc. psp. energy= -1.41623621628367E+03
> NL psp energy= -1.42628729430565E+02
> >>>>>>>>> Etotal= -2.46280517227495E+03
11455c7955
< Total energy(eV)= -6.70132876129595E+04 ; Band energy (Ha)= -2.8028492323E+02
---
> Total energy(eV)= -6.70163369151671E+04 ; Band energy (Ha)= -2.8390950347E+02
I do not know why this problem occurs. Is it a problem with the input file? Or could this be a bug of abinit ?
Chris