[CPMD-list] PROCESSOR GROUPS AND CPMD
Axel Kohlmeyer
axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Sun Aug 8 18:24:02 CEST 2004
On Sun, 8 Aug 2004, A.Alaka wrote:
AA> I am trying a PIMD calculation . I perform a geometry optimisation
AA> using the path integrals method. I then try a molecular dynamics run
AA> (again with Path integrals) but (I think) the calculation hangs (see
AA> below). The calculation gets split into 4 processor groups (Trotter
AA> dimension 4) a file called PITEMP is created but I am not sure if it
AA> should be taking this much time to print information about the run. My
AA> question is this:
can you successfully do a regular CP-MD run with the same system?
AA>
AA> Is the information concerning the calculation printed on the fly or
AA> close to the end of the run?
depending on your setup, you may have run into a race-condition that
exists in your version of cpmd. the last version that was fully tested
with path-integrals was cpmd v3.5.4 (or our local version thereof), IIRC.
AA> I am using OPENMP parallelisation. Could this be affecting the calculation?
AA> Has anyone had this problem before? i.e getting PIMD calculations to
AA> wrok on OPENMP machines.
in general, the MPI parallelization in cpmd is much better than OpenMP on
most machines (including SMP machines) and should be only used, if MPI
does not give good scaling anymore. path-integrals are trivially
parallelizable with distributed memory (each bead is a mostly independent
separate cpmd run) so there is even less need to use OpenMP.
btw, according to your quoted output, you are _not_ using
OpenMP but MPI parallelization only.
axel.
AA>
AA>
AA> Thank you in advance.
AA>
AA>
AA>
AA>
AA> >>>>>>>>>>>>>>>>>>> PATH-INTEGRAL PARAMETERS <<<<<<<<<<<<<<<<<<<
AA> >>>> TROTTER DIMENSION : 4
AA> >>>> USE NORMAL MODE VARIABLES
AA> >>>> SCALING FACTOR FACMASS : 1.00000
AA> >>>> MASS DISPARITY FACSTAGE: 1.00000
AA> >>>> PRINT LEVEL : 1
AA> >>>>
AA> >>>> PC_GROUP PROCESSORS TROTTER INDICES
AA> >>>> 1 0 - 1 1 - 1
AA> >>>> 2 2 - 3 2 - 2
AA> >>>> 3 4 - 5 3 - 3
AA> >>>> 4 6 - 7 4 - 4
AA> >>>>
AA>
AA> ****************** FINAL MASS SETTINGS IN AMU ******************
AA> PRIMITIVE MASSES
AA> TYPE REAL MASS FICTITIOUS MASS
AA> Fe 55.8470 55.8470
AA> O 15.9994 15.9994
AA> MODE TRANSFORMED MASSES
AA> TYPE REAL MASS FICTITIOUS MASS FOR IP
AA> Fe 55.8470 55.8470 1
AA> Fe 446.7760 446.7760 2
AA> Fe 446.7760 446.7760 3
AA> Fe 893.5520 893.5520 4
AA> MODE TRANSFORMED MASSES
AA> TYPE REAL MASS FICTITIOUS MASS FOR IP
AA> O 15.9994 15.9994 1
AA> O 127.9952 127.9952 2
AA> O 127.9952 127.9952 3
AA> O 255.9904 255.9904 4
AA> FICTITIOUS ELECTRON MASS: 0.2194
AA> ****************************************************************
AA>
AA> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
AA> NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
AA> 0 683 5561 20 126 520 71 1
AA> 1 684 5549 20 127 519 72 1
AA> G=0 COMPONENT ON PROCESSOR : 1
AA> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
AA>
AA> *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 84795 kBYTES ***
AA>
AA> OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
AA> NUMBER OF CPUS PER TASK 1
AA> OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
AA>
AA> *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 84910 kBYTES ***
AA>
AA> ************************** SUPERCELL ***************************
AA> SYMMETRY: TRICLINIC
AA> LATTICE CONSTANT(a.u.): 11.21067
AA> CELL DIMENSION: 11.2107 1.0000 1.0000 0.5000 0.5000 0.5000
AA> VOLUME(OMEGA IN BOHR^3): 996.27684
AA> LATTICE VECTOR A1(BOHR): 0.0000 7.9271 7.9271
AA> LATTICE VECTOR A2(BOHR): 7.9271 0.0000 7.9271
AA> LATTICE VECTOR A3(BOHR): 7.9271 7.9271 0.0000
AA> RECIP. LAT. VEC. B1(2Pi/BOHR): -0.0631 0.0631 0.0631
AA> RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0631 -0.0631 0.0631
AA> RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0631 0.0631 -0.0631
AA> REAL SPACE MESH: 40 40 40
AA> WAVEFUNCTION CUTOFF(RYDBERG): 30.00000
AA> DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 120.00000
AA> NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 1367
AA> NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 11110
AA> ****************************************************************
AA>
AA> *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 91291 kBYTES ***
AA> *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 91291 kBYTES ***
AA> *** NOSALLOC| THE NEW SIZE OF THE PROGRAM IS 91291 kBYTES ***
AA> 90488 90488 90488 90488 90488 90488
AA> GENERATE ATOMIC BASIS SET
AA> Fe SLATER ORBITALS
AA> 3S ALPHA= 4.9167 OCCUPATION= 2.00
AA> 3P ALPHA= 4.9167 OCCUPATION= 6.00
AA> 3D ALPHA= 4.7500 OCCUPATION= 6.00
AA> 4S ALPHA= 1.0135 OCCUPATION= 2.00
AA> O SLATER ORBITALS
AA> 2S ALPHA= 2.2458 OCCUPATION= 2.00
AA> 2P ALPHA= 2.2266 OCCUPATION= 4.00
AA>
AA>
AA> INITIALIZATION TIME: 89.05 SECONDS
AA>
AA> *** PI_MDPT| THE NEW SIZE OF THE PROGRAM IS 90488 90488 91291
AA> kBYTES ***
AA> 90488 NOSEPA| TOTAL # OF ELECTRONIC DEGREES OF FREEDOM: 370370
AA> NOSEPA| USED # OF ELECTRONIC DEGREES OF FREEDOM : 858
AA>
AA> ****************************************************************
AA> THERMOSTATS: CHANGE IONIC NOSE FREQUENCIES IN PATH INTEGRAL CASE
AA> FOR STAGING OR NORMAL MODE PROPAGATOR
AA> CHARACTERISTIC FREQUENCY FOR IP=1 : 3000.00 CM**-1
AA> CHARACTERISTIC FREQUENCY FOR IP>1 : 2617.18 CM**-1
AA> ****************************************************************
AA>
AA> RV30| WARNING! NO WAVEFUNCTION VELOCITIES
AA> RESTART INFORMATION READ ON FILE ./RESTART_1.1
AA>
AA> DEGREES OF FREEDOM FOR SYSTEM: 42
AA>
AA> QMDOF| NUMBER OF QUANTUM DEGREES OF FREEDOM FOR IP=1 : 42
AA> QMDOF| NUMBER OF QUANTUM DEGREES OF FREEDOM FOR IP>1 : 42
AA> *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 91291 kBYTES ***
AA> 90488 90488 90488 EWALD| SUM IN REAL SPACE OVER
AA> 3* 3* 3 CELLS
AA>
AA> ***************************************************************
AA> * CHARACTERISTIC RADII *
AA> ***************************************************************
AA> SPECIES R OF GYRATION FREE PARTICLE (IN ANGSTROM)
AA> 1 Fe 0.02064 0.02690
AA> 2 O 0.03385 0.05027
AA> R OF SUSCEPTIBILITY
AA> 1 Fe 0.04308 0.03805
AA> 2 O 0.07807 0.07109
AA> R OF CORRELATION
AA> 1 Fe 0.03657 0.04660
AA> 2 O 0.05530 0.08706
AA> ***************************************************************
AA> FILE ENERGIES EXISTS, NEW DATA WILL BE APPENDED
AA> *** PI_MD| THE NEW SIZE OF THE PROGRAM IS 91357 kBYTES ***
AA>
AA>
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AA> http://cpmd.org/mailman/listinfo/cpmd-list
AA>
AA>
--
=======================================================================
Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045
D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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