Fw: [CPMD-list] slow MD!
Nichols A. Romero
naromero at gmail.com
Tue Feb 13 19:15:01 CET 2007
Unfortunately, not many of us have access to a BG/L :^(
However, I noticed in the 3.11 version of CPMD that it has also been ported
over to the cray xt3. Do any benchmark exist?
On 2/13/07, Alessandro Curioni <cur at zurich.ibm.com> wrote:
>
>
> This is somewhat a too hard statement -
>
> this is RELATIVE to the amount of computer power you have or you would
> like to dedicate to the project -
> On a single BG/L rack you can go to < 1 sec per step on this system -
> :-)
>
>
> Best regards
>
> Alessandro
>
>
> Alessandro CURIONI, PhD
> Research Staff Member
> Computational Biochemistry and Material Science group
> IBM Research Division - Zurich Research Laboratory
> Saumerstrasse 4
> 8003 Rueschlikon - Switzerland
> e-mail: cur at zurich.ibm.com
> www: www.zurich.ibm.com
> Tel: +41-1-7248633
> Fax: +41-1-7248958
>
>
>
> *"Nichols A. Romero" <naromero at gmail.com>*
> Sent by: cpmd-list-bounces at cpmd.org
>
> 02/13/2007 06:45 PM
> To
> cpmd-list at cpmd.org cc
>
> Subject
> Re: Fw: [CPMD-list] slow MD!
>
>
>
>
>
>
> Also, the amount you want to run is somewhat unrealistic for ab initio MD.
>
> An it looks like your input file is using 5 fs time step... you can
> probably get away with that at your low temperatures
> 1 ps = 200 time steps
>
> You want to run
> 100 ps = 20,000 steps
>
> So you are talking about a simulation that would take 4.5 years using your
> estimate of 120 seconds per step.
>
> On 2/13/07, *Alessandro Curioni* <*cur at zurich.ibm.com*<cur at zurich.ibm.com>>
> wrote:
>
>
> Tangfei,
>
> the scaling with respect of system size is between N2logN and N3 -
> depending on the fact FFT or orthogonalization is dominating the calculation
> - so from
> 32 to 512 atoms you can expect a factor between 256 to 4096 running
> on the same hdw and number of processors - you are using 4 times the number
> of nodes - so supposing an ideal
> scaling you should have something between 64 to 1024 slower.
> Therefore something between 32 to 512 sec per step............. so your
> time is reasonable ( given the fact that in your system linear algebra
> just start to dominate).
>
> If you want to save some time - and you really want to do only silicon (
> MT) - you could reduce the cutoff to 20Ry - Silicon should be already
> converged at that cutoff ....
>
>
> Alessandro
>
>
>
> Alessandro CURIONI, PhD
> Research Staff Member
> Computational Biochemistry and Material Science group
> IBM Research Division - Zurich Research Laboratory
> Saumerstrasse 4
> 8003 Rueschlikon - Switzerland
> e-mail: *cur at zurich.ibm.com* <cur at zurich.ibm.com>
> www: *www.zurich.ibm.com* <http://www.zurich.ibm.com/>
> Tel: +41-1-7248633
> Fax: +41-1-7248958
>
>
> *"Tengfei Luo" <**luotengf at msu.edu* <luotengf at msu.edu>*>*
> Sent by: *cpmd-list-bounces at cpmd.org* <cpmd-list-bounces at cpmd.org>
>
> 02/13/2007 06:02 PM
>
> To
> <*cpmd-list at cpmd.org* <cpmd-list at cpmd.org>> cc
>
> Subject
> [CPMD-list] slow MD!
>
>
>
>
>
>
>
>
> Dear all:
> I'm running a CP-MD on 512 Si atoms in a rectangular supercell at 150K (I
> just want to let the lattice vibrate around its equilirium position and I
> want to run it for several hundred picosecond, it that possible? If not, how
> long would be possible.). I first did a geometry optimization and then
> started the MD steps. However, the MD steps are very slow, which take SGI 16
> CPUs (with 40Gb memory) 120-130sec/step. When I ran MD for 32 Si atoms using
> 4 CPUs, it only took 0.5sec/step. Is that normal? Will BOMD be quicker?
> Will changing another PP affect the speed? What parameters can be changed to
> increase the speed?
>
> Any advice would be greatly appreciated!
>
> I attach my input file for geometry optimization and CPMD below:
> for geometry optimization:
>
> --------------------------------------------------------------------------------
> &INFO
> Gamma-point calculation with 512 atoms
> Wave function optimization
> &END
>
> &CPMD
> OPTIMIZE GEOMETRY XYZ
> CONVERGENCE ORBITALS
> 1.0e-7
> MAXSTEP
> 1000
> RHOOUT
> &END
>
>
> &DFT
> FUNCTIONAL LDA
> &END
>
> &SYSTEM
> SYMMETRY
> 6
> SCALE
> CELL
> 20.526204 1.0 8.0 0 0 0
> CUTOFF
> 30.0
> &END
>
> &ATOMS
> *SI_MT_LDA KLEINMAN-BYLANDER
> LMAX=P
> 512
> 0.2500000 0.5000000 3.1250000E-02
> 0.5000000 0.2500000 3.1250000E-02
> 0.2500000 0.2500000 0.0000000E+00
> 0.5000000 0.5000000 0.0000000E+00
> ```````
> &END
>
> &BASIS
> PSEUDO AO 2
> 0 1
> &END
>
> ---------------------------------------------------------------------------------------
>
> for CPMD:
> &INFO
> Gamma-point calculation with 512 atoms (conventional cell)
> CPMD
> &END
>
> &CPMD
> MOLECULAR DYNAMICS CP
> RESTART WAVEFUNCTION COORDINATES RESTART
> TRAJECTORY XYZ
> TEMPERATURE
> 300.0D0
> PRINT FORCES ON
> MAXSTEP
> 200
> TIMESTEP
> 5.0
> RESTFILE
> 2
> STORE
> 100
> &END
>
>
> &DFT
> FUNCTIONAL LDA
> &END
>
> &SYSTEM
> SYMMETRY
> 6
> SCALE
> CELL
> 20.526204 1.0 8.0 0 0 0
> CUTOFF
> 30.0
> &END
>
> &ATOMS
> *SI_MT_LDA KLEINMAN-BYLANDER
> LMAX=P
> 512
> `````````````
> &END
>
> &BASIS
> PSEUDO AO 2
> 0 1
> &END
>
> -------------------------------------------------------------------------------
>
> Also output:
>
> PROGRAM CPMD STARTED AT: Mon Feb 12 22:02:42 2007
>
>
>
> ****** ****** **** **** ******
> ******* ******* ********** *******
> *** ** *** ** **** ** ** ***
> ** ** *** ** ** ** ** **
> ** ******* ** ** ** **
> *** ****** ** ** ** ***
> ******* ** ** ** *******
> ****** ** ** ** ******
>
> VERSION 3.11.1
>
> COPYRIGHT
> IBM RESEARCH DIVISION
> MPI FESTKOERPERFORSCHUNG STUTTGART
>
> The CPMD consortium
> WWW: *http://www.cpmd.org* <http://www.cpmd.org/>
> Mailinglist: *cpmd-list at cpmd.org* <cpmd-list at cpmd.org>
> E-mail: *cpmd at cpmd.org* <cpmd at cpmd.org>
>
>
> *** Nov 24 2006 -- 21:47:39 ***
>
> THE INPUT FILE IS: si512-gamma-cpmd.inp
> THIS JOB RUNS ON: green
> THE CURRENT DIRECTORY IS:
> /mnt/home/luotengf
> THE TEMPORARY DIRECTORY IS:
> /tmp/pbs.142071.hpc
> THE PROCESS ID IS: 24080
>
>
>
> ******************************************************************************
> * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO -
> INFO *
>
> ******************************************************************************
> * Bulk Silicon.
> *
> * Gamma-point calculation with 512 atoms (conventional cell)
> *
> * CPMD
> *
>
> ******************************************************************************
>
> CAR-PARRINELLO MOLECULAR DYNAMICS
>
> PATH TO THE RESTART FILES: ./
> RESTART WITH OLD ORBITALS
> RESTART WITH OLD ION POSITIONS
> ITERATIVE ORTHOGONALIZATION
> MAXIT: 30
> EPS: 1.00E-06
> MAXIMUM NUMBER OF STEPS: 200 STEPS
> PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
> STORE INTERMEDIATE RESULTS EVERY 100 STEPS
> STORE INTERMEDIATE RESULTS EVERY 201 SELF-CONSISTENT STEPS
> NUMBER OF DISTINCT RESTART FILES: 2
> TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
> FICTITIOUS ELECTRON MASS: 400.0000
> TIME STEP FOR ELECTRONS: 5.0000
> TIME STEP FOR IONS: 5.0000
> TRAJECTORIES ARE SAVED ON FILE
> TRAJEC.xyz IS SAVED ON FILE
> ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
> ION DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
> SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
> NUMBER OF SPLINE POINTS: 5000
>
> EXCHANGE CORRELATION FUNCTIONALS
> LDA EXCHANGE: NONE
> LDA XC THROUGH PADE APPROXIMATION
> S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
>
> *** DETSP| SIZE OF THE PROGRAM IS 20560/145205440 kBYTES ***
>
> ***************************** ATOMS ****************************
> NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
> 1 Si 5.131551 10.263102 5.131551 3
> 2 Si 10.263102 5.131551 5.131551 3
> 3 Si 5.131551 5.131551 0.000000 3
> 4 Si 10.263102 10.263102 0.000000 3
> 5 Si 7.697327 2.565775 7.697326 3
> 6 Si 2.565775 2.565775 2.565776 3
> 7 Si 2.565775 7.697327 7.697326 3
> 8 Si 7.697327 7.697327 2.565776 3
> 9 Si 5.131551 10.263102 15.394653 3
> 10 Si 10.263102 5.131551 15.394653 3
> 11 Si 5.131551 5.131551 10.263102 3
> 12 Si 10.263102 10.263102 10.263102 3
> 13 Si 7.697327 2.565775 17.960428 3
> `````````````````
> 509 Si 17.960428 12.828878 161.643856 3
> 510 Si 12.828878 12.828878 156.512306 3
> 511 Si 12.828878 17.960428 161.643856 3
> 512 Si 17.960428 17.960428 156.512306 3
> ****************************************************************
>
> NUMBER OF STATES: 1024
> NUMBER OF ELECTRONS: 2048.00000
> CHARGE: 0.00000
> ELECTRON TEMPERATURE(KELVIN): 0.00000
> OCCUPATION
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
>
> ============================================================
> | Pseudopotential Report Fri Dec 1 09:27:49 1995 |
> ------------------------------------------------------------
> | Atomic Symbol : SI |
> | Atomic Number : 14 |
> | Number of core states : 3 |
> | Number of valence states : 2 |
> | Exchange-Correlation Functional : |
> | Slater exchange : .6667 |
> | LDA correlation : Ceperley-Alder |
> | Electron Configuration : N L Occupation |
> | 1 S 2.0000 |
> | 2 S 2.0000 |
> | 2 P 6.0000 |
> | 3 S 2.0000 |
> | 3 P 2.0000 |
> | Full Potential Total Energy -288.192200 |
> | Trouiller-Martins normconserving PP |
> | n l rc energy |
> | 3 S 1.9000 -.39831 |
> | 3 P 2.1000 -.15353 |
> | 3 D 2.1000 -.15353 |
> | Number of Mesh Points : 664 |
> | Pseudoatom Total Energy -3.745869 |
> ============================================================
>
> ****************************************************************
> * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
> * Si 28.0860 1.2000 NO KLEINMAN S NONLOCAL *
> * P LOCAL *
> ****************************************************************
>
>
> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
> NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
> 0 6003 47991 4 502 2010 64 1
> 1 6003 47995 5 502 2010 64 1
> 2 6005 47995 4 502 2010 64 1
> 3 6005 47995 5 502 2010 64 1
> 4 6003 47999 4 502 2010 64 1
> 5 5999 47995 5 502 2010 64 1
> 6 5998 47972 4 501 2009 64 1
> 7 5997 47993 5 502 2010 64 1
> 8 5999 47997 4 502 2010 64 1
> 9 5995 47987 5 502 2010 64 1
> 10 5993 48003 4 502 2010 64 1
> 11 5991 47991 5 502 2010 64 1
> 12 5993 48002 4 502 2012 64 1
> 13 5990 47994 5 500 2012 64 1
> 14 5990 47996 4 500 2012 64 1
> 15 5990 47998 5 500 2012 64 1
> G=0 COMPONENT ON PROCESSOR : 6
> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
>
> *** LOADPA| SIZE OF THE PROGRAM IS 24944/145207792 kBYTES ***
>
> OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
> NUMBER OF CPUS PER TASK 1
> OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
>
> *** RGGEN| SIZE OF THE PROGRAM IS 25952/145208736 kBYTES ***
>
> ************************** SUPERCELL ***************************
> SYMMETRY: TETRAGONAL
> LATTICE CONSTANT(a.u.): 20.52620
> CELL DIMENSION: 20.5262 1.0000 8.0000 0.0000 0.0000 0.0000
> VOLUME(OMEGA IN BOHR^3): 69185.63152
> LATTICE VECTOR A1(BOHR): 20.5262 0.0000 0.0000
> LATTICE VECTOR A2(BOHR): 0.0000 20.5262 0.0000
> LATTICE VECTOR A3(BOHR): 0.0000 0.0000 164.2096
> RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0487 0.0000 0.0000
> RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0487 0.0000
> RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0061
> REAL SPACE MESH: 72 72 576
> WAVEFUNCTION CUTOFF(RYDBERG): 30.00000
> DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 120.00000
> NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 95954
> NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 767903
> ****************************************************************
>
> *** RINFORCE| SIZE OF THE PROGRAM IS 27680/145211120 kBYTES ***
> *** FFTPRP| SIZE OF THE PROGRAM IS 34640/145217696 kBYTES ***
>
> GENERATE ATOMIC BASIS SET
> Si PSEUDO ATOMIC ORBITALS
> L VALUE=S OCCUPATION= 2.00
> L VALUE=P OCCUPATION= 2.00
>
>
> INITIALIZATION TIME: 7.31 SECONDS
>
> *** MDPT| SIZE OF THE PROGRAM IS 38928/145532976 kBYTES ***
> RV30| WARNING! NO WAVEFUNCTION VELOCITIES
>
> RESTART INFORMATION READ ON FILE ./RESTART
> *** PHFAC| SIZE OF THE PROGRAM IS 147312/145709904 kBYTES ***
>
> ****************************************************************
> * ATOMIC COORDINATES *
> ****************************************************************
> 1 Si 5.131551 10.263102 5.131551
> 2 Si 10.263102 5.131551 5.131551
> 3 Si 5.131551 5.131551 0.000000
> 4 Si 10.263102 10.263102 0.000000
> 5 Si 7.697327 2.565775 7.697326
> 6 Si 2.565775 2.565775 2.565776
> 7 Si 2.565775 7.697327 7.697326
> ``````````````````
> 508 Si 20.526204 20.526204 153.946530
> 509 Si 17.960428 12.828878 161.643856
> 510 Si 12.828878 12.828878 156.512306
> 511 Si 12.828878 17.960428 161.643856
> 512 Si 17.960428 17.960428 156.512306
> ****************************************************************
>
>
> DEGREES OF FREEDOM FOR SYSTEM: 1533
>
> ================================================================
> == FORCES INITIALIZATION ==
> ================================================================
> EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
>
> ****************************************************************
> * ATOMIC COORDINATES *
> ****************************************************************
> 1 Si 5.131551 10.263102 5.131551
> 2 Si 10.263102 5.131551 5.131551
> 3 Si 5.131551 5.131551 0.000000
> 4 Si 10.263102 10.263102 0.000000
> 5 Si 7.697327 2.565775 7.697326
> ``````````````````````````````
> 509 Si 17.960428 12.828878 161.643856
> 510 Si 12.828878 12.828878 156.512306
> 511 Si 12.828878 17.960428 161.643856
> 512 Si 17.960428 17.960428 156.512306
> ****************************************************************
>
> FILE ENERGIES EXISTS, NEW DATA WILL BE APPENDED
> ================================================================
> == END OF FORCES INITIALIZATION ==
> ================================================================
>
> CPU TIME FOR INITIALIZATION: 109.48 SECONDS
>
> EIGENVALUES (EV) AND OCCUPATION:
> 1 -9.9040333 2.000 2 -9.8861740 2.000
> 3 -9.8861739 2.000 4 -9.8348232 2.000
> 5 -9.8348232 2.000 6 -9.7495175 2.000
> 7 -9.7495175 2.000 8 -9.6296618 2.000
> 9 -9.6296618 2.000 10 -9.4768164 2.000
> 11 -9.4768164 2.000 12 -9.2898130 2.000
> 13 -9.2898130 2.000 14 -9.0701764 2.000
> 15 -9.0701764 2.000 16 -8.8170142 2.000
> 17 -8.8170142 2.000 18 -8.8169543 2.000
> 19 -8.8169543 2.000 20 -8.8169543 2.000
> ``````````````````
> 991 0.9279783 2.000 992 0.9304946 2.000
> 993 0.9304946 2.000 994 0.9304946 2.000
> 995 0.9304946 2.000 996 1.0860267 2.000
> 997 1.0860267 2.000 998 1.0860267 2.000
> 999 1.0860267 2.000 *** 1.3950353 2.000
> *** 1.3950353 2.000 *** 1.4042618 2.000
> *** 1.4042618 2.000 *** 1.4042618 2.000
> *** 1.4042618 2.000 *** 1.7191894 2.000
> *** 1.7191894 2.000 *** 1.7191894 2.000
> *** 1.7191894 2.000 *** 1.8429919 2.000
> *** 1.8429920 2.000 *** 2.0056298 2.000
> *** 2.0056298 2.000 *** 2.0056298 2.000
> *** 2.0056298 2.000 *** 2.1720357 2.000
> *** 2.1720357 2.000 *** 2.2195871 2.000
> *** 2.2195871 2.000 *** 2.2195872 2.000
> *** 2.2195872 2.000 *** 2.2980935 2.000
> *** 2.3017434 2.000 *** 2.3017434 2.000
>
> ATOM COORDINATES GRADIENTS (-FORCES)
> 1 Si 5.1312 10.2641 5.1318 5.203E-04 -1.368E-03 -4.621E-04
> 2 Si 10.2644 5.1311 5.1312 -1.805E-03 6.032E-04 7.115E-04
> 3 Si 5.1305 5.1317 0.0004 1.545E-03 -1.126E-04 1.766E-04
> 4 Si 10.2636 10.2623 0.0004 -1.092E-03 1.859E-03 -3.675E-04
> 5 Si 7.6977 2.5649 7.6967 -7.767E-04 2.135E-03 1.046E-03
> 6 Si 2.5659 2.5644 2.5655 3.776E-04 2.123E-03 8.176E-04
> 7 Si 2.5663 7.6968 7.6962 -6.712E-04 8.459E-04 1.089E-03
> 8 Si 7.6979 7.6964 2.5662 -1.014E-03 1.299E-03 -6.098E-05
> 9 Si 5.1310 10.2633 15.3948 8.830E-04 -5.999E-04 -3.861E-04
> 10 Si 10.2638 5.1301 15.3952 -1.611E-03 2.711E-03 -1.106E-03
> 11 Si 5.1315 5.1327 10.2628 8.277E-04 -1.447E-03 6.122E-04
> 12 Si 10.2637 10.2636 10.2636 -9.471E-04 -1.216E-03 -4.777E-04
> 13 Si 7.6980 2.5653 17.9594 -1.815E-03 1.049E-03 1.546E-03
> 14 Si 2.5668 2.5661 12.8280 -1.099E-03 9.802E-06 1.939E-03
> ``````````````````
> 508 Si 20.5256 20.5250153.9460 7.144E-04 1.975E-03 1.085E-03
> 509 Si 17.9613 12.8299161.6430 -9.586E-04 -2.209E-03 1.400E-03
> 510 Si 12.8282 12.8285156.5131 3.544E-04 5.435E-04 -1.142E-03
> 511 Si 12.8292 17.9608161.6434 -9.442E-04 -3.343E-04 1.269E-03
> 512 Si 17.9599 17.9605156.5125 8.174E-04 5.330E-04 1.584E-04
>
> TOTAL INTEGRATED ELECTRONIC DENSITY
> IN G-SPACE = 2048.000000
> IN R-SPACE = 2048.000000
>
> (K+E1+L+N+X) TOTAL ENERGY = -2023.07277385 A.U.
> (K) KINETIC ENERGY = 772.79314442 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -2255.93405437 A.U.
> (S) ESELF = 2723.44596754 A.U.
> (R) ESR = 0.78435524 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = 15.24168318 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 56.30681781 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -611.48036488 A.U.
>
> NFI EKINC TEMPP EKS ECLASSIC EHAM
> DIS TCPU
> 1 0.00004 299.8 -2023.07277 -2022.34518 -2022.34514
> 0.139E-05 121.99
> FILE TRAJECTORY EXISTS, NEW DATA WILL BE APPENDED
> FILE TRAJEC.xyz EXISTS, NEW DATA WILL BE APPENDED
> 2 0.00046 299.1 -2023.07160 -2022.34554 -2022.34509
> 0.555E-05 121.70
> 3 0.00163 298.2 -2023.07061 -2022.34670 -2022.34507
> 0.125E-04 122.13
> 4 0.00342 297.3 -2023.07010 -2022.34850 -2022.34508
> 0.221E-04 122.12
> 5 0.00526 296.4 -2023.06982 -2022.35036 -2022.34510
> 0.346E-04 121.75
> 6 0.00667 295.7 -2023.06952 -2022.35178 -2022.34511
> 0.497E-04 122.20
> 7 0.00746 295.2 -2023.06906 -2022.35258 -2022.34512
> 0.675E-04 121.50
> 8 0.00756 294.8 -2023.06831 -2022.35268 -2022.34512
> 0.881E-04 124.14
> 9 0.00712 294.6 -2023.06724 -2022.35223 -2022.34511
> 0.111E-03 124.58
> 10 0.00645 294.4 -2023.06602 -2022.35154 -2022.34510
> 0.137E-03 124.31
> 11 0.00583 294.1 -2023.06484 -2022.35093 -2022.34509
> 0.166E-03 123.75
> 12 0.00542 293.9 -2023.06378 -2022.35052 -2022.34510
> 0.198E-03 124.30
> 13 0.00521 293.5 -2023.06277 -2022.35031 -2022.34511
> 0.232E-03 124.96
> 14 0.00513 293.1 -2023.06166 -2022.35024 -2022.34511
> 0.269E-03 124.70
> 15 0.00513 292.6 -2023.06034 -2022.35025 -2022.34512
> 0.308E-03 124.63
> 16 0.00520 291.9 -2023.05875 -2022.35031 -2022.34511
> 0.350E-03 124.55
> 17 0.00536 291.1 -2023.05695 -2022.35046 -2022.34511
> 0.395E-03 124.52
> 18 0.00565 290.2 -2023.05505 -2022.35075 -2022.34510
> 0.443E-03 124.31
> 19 0.00608 289.2 -2023.05313 -2022.35118 -2022.34510
> 0.493E-03 123.49
> 20 0.00657 288.2 -2023.05124 -2022.35167 -2022.34510
> 0.545E-03 123.59
> 21 0.00698 287.3 -2023.04933 -2022.35208 -2022.34511
> 0.601E-03 123.18
> 22 0.00717 286.3 -2023.04730 -2022.35228 -2022.34511
> 0.658E-03 124.00
> 23 0.00707 285.5 -2023.04509 -2022.35218 -2022.34511
> 0.719E-03 124.21
> 24 0.00668 284.7 -2023.04269 -2022.35179 -2022.34511
> 0.782E-03 123.84
> 25 0.00610 283.8 -2023.04016 -2022.35120 -2022.34510
> 0.847E-03 123.72
> 26 0.00548 283.0 -2023.03757 -2022.35058 -2022.34510
> 0.915E-03 123.66
> 27 0.00494 282.2 -2023.03496 -2022.35004 -2022.34510
> 0.986E-03 123.82
> 28 0.00453 281.3 -2023.03235 -2022.34963 -2022.34510
> 0.106E-02 123.80
> 29 0.00426 280.3 -2023.02967 -2022.34936 -2022.34511
> 0.113E-02 123.81
> 30 0.00410 279.2 -2023.02687 -2022.34921 -2022.34511
> 0.121E-02 123.82
> 31 0.00405 278.0 -2023.02393 -2022.34915 -2022.34511
> 0.129E-02 123.82
> 32 0.00410 276.7 -2023.02087 -2022.34921 -2022.34510
> 0.138E-02 124.07
> 33 0.00427 275.4 -2023.01773 -2022.34938 -2022.34510
> 0.146E-02 124.03
> 34 0.00453 273.9 -2023.01455 -2022.34963 -2022.34510
> 0.155E-02 125.39
> 35 0.00481 272.5 -2023.01131 -2022.34991 -2022.34510
> 0.164E-02 124.26
> 36 0.00505 271.0 -2023.00799 -2022.35015 -2022.34511
> 0.173E-02 124.72
> 37 0.00519 269.6 -2023.00459 -2022.35030 -2022.34510
> 0.182E-02 124.54
> 38 0.00522 268.1 -2023.00110 -2022.35033 -2022.34510
> 0.192E-02 124.12
> 39 0.00514 266.7 -2022.99753 -2022.35024 -2022.34510
> 0.202E-02 124.42
> 40 0.00496 265.3 -2022.99389 -2022.35006 -2022.34510
> 0.212E-02 124.83
> 41 0.00472 263.8 -2022.99018 -2022.34982 -2022.34510
> 0.222E-02 124.67
> 42 0.00447 262.4 -2022.98641 -2022.34957 -2022.34510
> 0.233E-02 124.50
> 43 0.00423 260.9 -2022.98257 -2022.34934 -2022.34510
> 0.244E-02 124.47
> 44 0.00406 259.4 -2022.97866 -2022.34916 -2022.34510
> 0.254E-02 124.53
> 45 0.00396 257.8 -2022.97470 -2022.34907 -2022.34510
> 0.266E-02 124.02
> 46 0.00397 256.1 -2022.97069 -2022.34908 -2022.34510
> 0.277E-02 124.87
> 47 0.00408 254.4 -2022.96662 -2022.34918 -2022.34510
> 0.289E-02 124.73
> 48 0.00425 252.6 -2022.96249 -2022.34935 -2022.34510
> 0.300E-02 123.82
> 49 0.00443 250.8 -2022.95827 -2022.34953 -2022.34510
> 0.312E-02 123.68
> 50 0.00459 249.0 -2022.95398 -2022.34970 -2022.34510
> 0.324E-02 123.49
> 51 0.00473 247.1 -2022.94964 -2022.34983 -2022.34510
> 0.337E-02 123.26
> 52 0.00484 245.3 -2022.94528 -2022.34994 -2022.34510
> 0.349E-02 123.45
> 53 0.00489 243.4 -2022.94088 -2022.34999 -2022.34510
> 0.362E-02 123.62
> 54 0.00486 241.6 -2022.93643 -2022.34997 -2022.34510
> 0.375E-02 123.32
> 55 0.00477 239.8 -2022.93193 -2022.34987 -2022.34510
> 0.388E-02 124.00
> 56 0.00463 238.0 -2022.92738 -2022.34973 -2022.34510
> 0.401E-02 123.36
> 57 0.00446 236.2 -2022.92276 -2022.34956 -2022.34510
> 0.414E-02 123.42
> 58 0.00428 234.3 -2022.91809 -2022.34939 -2022.34510
> 0.428E-02 123.68
> 59 0.00414 232.4 -2022.91338 -2022.34924 -2022.34510
> 0.441E-02 123.39
> 60 0.00406 230.5 -2022.90865 -2022.34916 -2022.34510
> 0.455E-02 123.34
> 61 0.00404 228.6 -2022.90389 -2022.34914 -2022.34510
> 0.469E-02 124.06
> 62 0.00407 226.6 -2022.89912 -2022.34917 -2022.34510
> 0.483E-02 125.17
> 63 0.00412 224.6 -2022.89431 -2022.34922 -2022.34510
> 0.498E-02 125.19
> 64 0.00417 222.6 -2022.88945 -2022.34927 -2022.34510
> 0.512E-02 124.08
> This is what I have got up to now!
>
> Thanks in advance!
>
> Regards!
>
> T.Luo_______________________________________________
> CPMD-list mailing list*
> **CPMD-list at cpmd.org* <CPMD-list at cpmd.org>*
> **http://cpmd.org/mailman/listinfo/cpmd-list*<http://cpmd.org/mailman/listinfo/cpmd-list>
>
>
> _______________________________________________
> CPMD-list mailing list*
> **CPMD-list at cpmd.org* <CPMD-list at cpmd.org>*
> **http://cpmd.org/mailman/listinfo/cpmd-list*<http://cpmd.org/mailman/listinfo/cpmd-list>
>
>
>
>
> --
> Nichols A. Romero, Ph.D.
> 1613 Denise Dr. Apt. D
> Forest Hill, MD 21050
> 443-567-8328 (C)
> 410-306-0709 (O)_______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://cpmd.org/mailman/listinfo/cpmd-list
>
>
--
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)
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