[CPMD-list] PROCESSOR GROUPS AND CPMD
A.Alaka
aoa101 at york.ac.uk
Sun Aug 8 15:03:25 CEST 2004
I am trying a PIMD calculation . I perform a geometry optimisation
using the path integrals method. I then try a molecular dynamics run
(again with Path integrals) but (I think) the calculation hangs (see
below). The calculation gets split into 4 processor groups (Trotter
dimension 4) a file called PITEMP is created but I am not sure if it
should be taking this much time to print information about the run. My
question is this:
Is the information concerning the calculation printed on the fly or
close to the end of the run?
I am using OPENMP parallelisation. Could this be affecting the calculation?
Has anyone had this problem before? i.e getting PIMD calculations to
wrok on OPENMP machines.
Thank you in advance.
>>>>>>>>>>>>>>>>>>> PATH-INTEGRAL PARAMETERS <<<<<<<<<<<<<<<<<<<
>>>> TROTTER DIMENSION : 4
>>>> USE NORMAL MODE VARIABLES
>>>> SCALING FACTOR FACMASS : 1.00000
>>>> MASS DISPARITY FACSTAGE: 1.00000
>>>> PRINT LEVEL : 1
>>>>
>>>> PC_GROUP PROCESSORS TROTTER INDICES
>>>> 1 0 - 1 1 - 1
>>>> 2 2 - 3 2 - 2
>>>> 3 4 - 5 3 - 3
>>>> 4 6 - 7 4 - 4
>>>>
****************** FINAL MASS SETTINGS IN AMU ******************
PRIMITIVE MASSES
TYPE REAL MASS FICTITIOUS MASS
Fe 55.8470 55.8470
O 15.9994 15.9994
MODE TRANSFORMED MASSES
TYPE REAL MASS FICTITIOUS MASS FOR IP
Fe 55.8470 55.8470 1
Fe 446.7760 446.7760 2
Fe 446.7760 446.7760 3
Fe 893.5520 893.5520 4
MODE TRANSFORMED MASSES
TYPE REAL MASS FICTITIOUS MASS FOR IP
O 15.9994 15.9994 1
O 127.9952 127.9952 2
O 127.9952 127.9952 3
O 255.9904 255.9904 4
FICTITIOUS ELECTRON MASS: 0.2194
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 683 5561 20 126 520 71 1
1 684 5549 20 127 519 72 1
G=0 COMPONENT ON PROCESSOR : 1
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| THE NEW SIZE OF THE PROGRAM IS 84795 kBYTES ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 84910 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: TRICLINIC
LATTICE CONSTANT(a.u.): 11.21067
CELL DIMENSION: 11.2107 1.0000 1.0000 0.5000 0.5000 0.5000
VOLUME(OMEGA IN BOHR^3): 996.27684
LATTICE VECTOR A1(BOHR): 0.0000 7.9271 7.9271
LATTICE VECTOR A2(BOHR): 7.9271 0.0000 7.9271
LATTICE VECTOR A3(BOHR): 7.9271 7.9271 0.0000
RECIP. LAT. VEC. B1(2Pi/BOHR): -0.0631 0.0631 0.0631
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0631 -0.0631 0.0631
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0631 0.0631 -0.0631
REAL SPACE MESH: 40 40 40
WAVEFUNCTION CUTOFF(RYDBERG): 30.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 120.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 1367
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 11110
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 91291 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 91291 kBYTES ***
*** NOSALLOC| THE NEW SIZE OF THE PROGRAM IS 91291 kBYTES ***
90488 90488 90488 90488 90488 90488
GENERATE ATOMIC BASIS SET
Fe SLATER ORBITALS
3S ALPHA= 4.9167 OCCUPATION= 2.00
3P ALPHA= 4.9167 OCCUPATION= 6.00
3D ALPHA= 4.7500 OCCUPATION= 6.00
4S ALPHA= 1.0135 OCCUPATION= 2.00
O SLATER ORBITALS
2S ALPHA= 2.2458 OCCUPATION= 2.00
2P ALPHA= 2.2266 OCCUPATION= 4.00
INITIALIZATION TIME: 89.05 SECONDS
*** PI_MDPT| THE NEW SIZE OF THE PROGRAM IS 90488 90488 91291
kBYTES ***
90488 NOSEPA| TOTAL # OF ELECTRONIC DEGREES OF FREEDOM: 370370
NOSEPA| USED # OF ELECTRONIC DEGREES OF FREEDOM : 858
****************************************************************
THERMOSTATS: CHANGE IONIC NOSE FREQUENCIES IN PATH INTEGRAL CASE
FOR STAGING OR NORMAL MODE PROPAGATOR
CHARACTERISTIC FREQUENCY FOR IP=1 : 3000.00 CM**-1
CHARACTERISTIC FREQUENCY FOR IP>1 : 2617.18 CM**-1
****************************************************************
RV30| WARNING! NO WAVEFUNCTION VELOCITIES
RESTART INFORMATION READ ON FILE ./RESTART_1.1
DEGREES OF FREEDOM FOR SYSTEM: 42
QMDOF| NUMBER OF QUANTUM DEGREES OF FREEDOM FOR IP=1 : 42
QMDOF| NUMBER OF QUANTUM DEGREES OF FREEDOM FOR IP>1 : 42
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 91291 kBYTES ***
90488 90488 90488 EWALD| SUM IN REAL SPACE OVER
3* 3* 3 CELLS
***************************************************************
* CHARACTERISTIC RADII *
***************************************************************
SPECIES R OF GYRATION FREE PARTICLE (IN ANGSTROM)
1 Fe 0.02064 0.02690
2 O 0.03385 0.05027
R OF SUSCEPTIBILITY
1 Fe 0.04308 0.03805
2 O 0.07807 0.07109
R OF CORRELATION
1 Fe 0.03657 0.04660
2 O 0.05530 0.08706
***************************************************************
FILE ENERGIES EXISTS, NEW DATA WILL BE APPENDED
*** PI_MD| THE NEW SIZE OF THE PROGRAM IS 91357 kBYTES ***
More information about the CPMD-list
mailing list