ZPOTRF, Sub-Space-Matrix not Hermitian error occur for large systems using MPI, but not serial
Posted: Mon Dec 17, 2012 7:49 pm
Hello All,
It has long been known in our little group that we cannot run certain large VASP problems in MPI (openMPI) because of the errors mentioned in the title. I have recently decided to run tests on a different linux (Intel Xeon) cluster than we usually use to see if things are different, but the same behavior occurs. Here is a description of the problem with one of the INCARs, and a POSCAR. Atoms have reasonable starting bond lengths and I am using the lapack_double supplied with VASP, along with intel mkl BLAS. (Same problem occurs using intel mkl's LAPACK).
-VASP version 5.3.2 (several older versions have shown same type of problem)
-Intel ifort 10.1 compiler (newer compiler on our usual cluster which displays the same type of problem)
-openmpi-1.4.3
-intel mkl 10.0.010 for BLAS (BLAS = -lmkl_em64t -lguide -lpthread; we also have a much newer mkl version on our usual cluster)
-optimization flags: -xT -O2 -ip
The ZPOTRF error often occurs before the results of the first non-self-consistent DAV step has been written to OSZICAR. When the INCAR is made more simple and with lower ENCUT, AMIX, AMIN, thousands of Sub-Space-Matrix not Hermitian errors appear instead.
The following INCAR is perhaps the simplest of dozens that I have tried in an attempt to circumvent the problem. This produces many Sub-Space-Matrix errors. Variants of AMIX, AMIN, ISMEAR, PREC, LASPH, LDAU (ultimately we need this), ALGO, NPAR, KPAR, ENCUT, EDIFF have been tried as well as dynamic library compilation vs. "-static -static-intel". In general, simpler INCARs with slower mixing cause Sub-Space errors while more accurate or default mixing INCARS exit with ZPOTRF errors. (I have been surprised by a few exceptions to this rule, with ZPOTRF errors on gentle INCARS.)
All tests start from random wavefunctions and initially run non-self consistent davidson electronic minimization method. Thus setting ICHARG=12 does not change anything.
The serial version works, the MPI version always fails. A supercell with fewer bulk unit cells in each slab (96 atoms, I believe) has no problem running in MPI, while this cell has 144 atoms. The following was tests on a single computer with 2 quad core processors, asking mpirun to use 8 processors and setting OMP_NUM_THREADS=1.
POTCAR: PAW_PBEs, default versions for Si, Zn, S
KPOINTS: Gamma centered: 6x6x1
INCAR:
SYSTEM = Si-ZnS
LWAVE=.FALSE.
LCHARG=.FALSE.
LVHAR=.FALSE.
ALGO = Normal
NSIM = 1
NPAR = 1
LREAL=Auto
#LASPH=.TRUE.
NELMDL=5
AMIX=0.04
AMIN=0.01
ENCUT = 280
PREC = normal
ISMEAR = 0
SIGMA = 0.03
EDIFF = 1e-5
EDIFFG = 1e-4
NSW = 0
IBRION = 2
ISIF = 1
POSCAR:
Si-ZnS test
5.468586
-1.0000000000000000 1.0000000000000000 0.0000000000000000
-1.0000000000000000 0.0000000000000000 1.0000000000000000
5.9443739999999989 5.9443739999999989 5.9443739999999989
Si S Zn
73 35 36
direct
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I can provide more info on compiler, openmpi etc, if needed
Thanks for your help.
David
<span class='smallblacktext'>[ Edited ]</span>
It has long been known in our little group that we cannot run certain large VASP problems in MPI (openMPI) because of the errors mentioned in the title. I have recently decided to run tests on a different linux (Intel Xeon) cluster than we usually use to see if things are different, but the same behavior occurs. Here is a description of the problem with one of the INCARs, and a POSCAR. Atoms have reasonable starting bond lengths and I am using the lapack_double supplied with VASP, along with intel mkl BLAS. (Same problem occurs using intel mkl's LAPACK).
-VASP version 5.3.2 (several older versions have shown same type of problem)
-Intel ifort 10.1 compiler (newer compiler on our usual cluster which displays the same type of problem)
-openmpi-1.4.3
-intel mkl 10.0.010 for BLAS (BLAS = -lmkl_em64t -lguide -lpthread; we also have a much newer mkl version on our usual cluster)
-optimization flags: -xT -O2 -ip
The ZPOTRF error often occurs before the results of the first non-self-consistent DAV step has been written to OSZICAR. When the INCAR is made more simple and with lower ENCUT, AMIX, AMIN, thousands of Sub-Space-Matrix not Hermitian errors appear instead.
The following INCAR is perhaps the simplest of dozens that I have tried in an attempt to circumvent the problem. This produces many Sub-Space-Matrix errors. Variants of AMIX, AMIN, ISMEAR, PREC, LASPH, LDAU (ultimately we need this), ALGO, NPAR, KPAR, ENCUT, EDIFF have been tried as well as dynamic library compilation vs. "-static -static-intel". In general, simpler INCARs with slower mixing cause Sub-Space errors while more accurate or default mixing INCARS exit with ZPOTRF errors. (I have been surprised by a few exceptions to this rule, with ZPOTRF errors on gentle INCARS.)
All tests start from random wavefunctions and initially run non-self consistent davidson electronic minimization method. Thus setting ICHARG=12 does not change anything.
The serial version works, the MPI version always fails. A supercell with fewer bulk unit cells in each slab (96 atoms, I believe) has no problem running in MPI, while this cell has 144 atoms. The following was tests on a single computer with 2 quad core processors, asking mpirun to use 8 processors and setting OMP_NUM_THREADS=1.
POTCAR: PAW_PBEs, default versions for Si, Zn, S
KPOINTS: Gamma centered: 6x6x1
INCAR:
SYSTEM = Si-ZnS
LWAVE=.FALSE.
LCHARG=.FALSE.
LVHAR=.FALSE.
ALGO = Normal
NSIM = 1
NPAR = 1
LREAL=Auto
#LASPH=.TRUE.
NELMDL=5
AMIX=0.04
AMIN=0.01
ENCUT = 280
PREC = normal
ISMEAR = 0
SIGMA = 0.03
EDIFF = 1e-5
EDIFFG = 1e-4
NSW = 0
IBRION = 2
ISIF = 1
POSCAR:
Si-ZnS test
5.468586
-1.0000000000000000 1.0000000000000000 0.0000000000000000
-1.0000000000000000 0.0000000000000000 1.0000000000000000
5.9443739999999989 5.9443739999999989 5.9443739999999989
Si S Zn
73 35 36
direct
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I can provide more info on compiler, openmpi etc, if needed
Thanks for your help.
David
<span class='smallblacktext'>[ Edited ]</span>