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Commit b176c93c authored by psd's avatar psd
Browse files

Added surface energy

parent a580102f
This diff is collapsed.
@SET TEMP 20
&GLOBAL
PRINT_LEVEL LOW
PROJECT geoopt_bulk
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEO_OPT
OPTIMIZER BFGS
MAX_ITER 500
MAX_DR 0.001
RMS_DR 0.0003
MAX_FORCE 0.0001
RMS_FORCE 0.00003
&BFGS
USE_MODEL_HESSIAN yes
&END BFGS
&END GEO_OPT
&PRINT
&RESTART_HISTORY OFF
&END
&TRAJECTORY on
FORMAT xyz
&EACH
MD 1000
&END EACH
&END TRAJECTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD Fist
STRESS_TENSOR ANALYTICAL
&MM
&FORCEFIELD
&CHARGE
ATOM Ar
CHARGE 0.0
&END
&NONBONDED
&LENNARD-JONES
atoms Ar Ar
EPSILON 119.8
SIGMA 3.405
RCUT 8.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
PERIODIC NONE
&EWALD
EWALD_TYPE none
&END EWALD
&END POISSON
&PRINT
&FF_INFO OFF
SPLINE_DATA
SPLINE_INFO
&END FF_INFO
&END PRINT
&END MM
&PRINT
&FORCES off
&END FORCES
&GRID_INFORMATION
&END GRID_INFORMATION
&END PRINT
&SUBSYS
&CELL
ABC 31.614 31.614 31.614
&END CELL
&TOPOLOGY
COORD_FILE_NAME crystal_6x6.xyz
COORDINATE xyz
&CENTER_COORDINATES
&END
&END
&END SUBSYS
&END FORCE_EVAL
DBCSR| Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2019-03-14 14:29:17.679
***** ** *** *** ** PROGRAM STARTED ON eu-login-04-ng
** **** ****** PROGRAM STARTED BY danielep
***** ** ** ** ** PROGRAM PROCESS ID 7676
**** ** ******* ** PROGRAM STARTED IN /cluster/scratch/danielep/Exercise-4-
surface_energy
CP2K| version string: CP2K version 6.1
CP2K| source code revision number: svn:18464
CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack xsmm plumed2
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Tue Jan 8 14:38:34 CET 2019
CP2K| Program compiled on eu-login-00-ng
CP2K| Program compiled for brutus-ivybridge-gfortran
CP2K| Data directory path /cluster/apps/cp2k/6.1/x86_64/gcc_6.3.0/openmpi_3.
CP2K| Input file name geoopt_bulk.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_SET
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name crystal_6x6.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name geoopt_bulk
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type GEO_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 1
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E3-1284L v4 @ 2.90GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 32872624 32872624 32872624 32872624
MEMORY| MemFree 1124500 1124500 1124500 1124500
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 25767516 25767516 25767516 25767516
MEMORY| Slab 4066852 4066852 4066852 4066852
MEMORY| SReclaimable 611696 611696 611696 611696
MEMORY| MemLikelyFree 27503712 27503712 27503712 27503712
************* ******** ***********
************* **********************
**** **** **** ***********
******** **** ******* ****
******* **** ******* ****
**** **** **** ****
**** **** ********** ****
**** **** ******** ****
FRONTIERS IN SIMULATION TECHNOLOGY
C.J. Mundy, S. Balasubramanian,
Ken Bagchi, J. Hutter, Ari Seitsonen
IFW Kuo, T. Laino, J. VandeVondele
Version 1.0
EWALD| not used
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CHARGE_INFO| Total Charge of the Classical System: 0.000000
FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
FORCEFIELD| All missing parameters will not contribute to the potential energy!
FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters
SPLINE_INFO| Generating 1 splines for NONBONDED14 interactions
Due to 1 different atomic kinds
...1
SPLINE_INFO| Number of unique splines computed: 1
SPLINE_INFO| Done
SPLINE_INFO| Generating 1 splines for NONBONDED interactions
Due to 1 different atomic kinds
...1
SPLINE_INFO| Number of unique splines computed: 1
SPLINE_INFO| Done
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: YES
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -2.429146990211645
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -2.4291469902
Used time = 11.112
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -2.429146990211645
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -2.4291469902
Real energy change = 0.0000000000
Predicted change in energy = -0.0000000000
Scaling factor = 0.0000000000
Step size = 0.0000000000
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 10.017
Convergence check :
Max. step size = 0.0000000000
Conv. limit for step size = 0.0010000000
Convergence in step size = YES
RMS step size = 0.0000000000
Conv. limit for RMS step = 0.0003000000
Convergence in RMS step = YES
Max. gradient = 0.0000000000
Conv. limit for gradients = 0.0001000000
Conv. in gradients = YES
RMS gradient = 0.0000000000
Conv. limit for RMS grad. = 0.0000300000
Conv. in RMS gradients = YES
---------------------------------------------------
*******************************************************************************
*** GEOMETRY OPTIMIZATION COMPLETED ***
*******************************************************************************
Reevaluating energy at the minimum
ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -2.429146990211645
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 257
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 2 8.
MP_Allreduce 65 1928.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 6.1, the CP2K developers group (2018).
CP2K is freely available from https://www.cp2k.org/ .
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
http://dx.doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
http://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
http://dx.doi.org/10.1002/wcms.1159
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
http://dx.doi.org/10.1109/JPROC.2004.840301
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.003 0.003 21.460 21.460
cp_geo_opt 1 2.0 0.000 0.000 21.398 21.398
geoopt_bfgs 1 3.0 0.549 0.549 21.398 21.398
cp_fm_syevd 2 4.0 0.000 0.000 13.150 13.150
cp_fm_syevd_base 2 5.0 13.150 13.150 13.150 13.150
cp_gemm 2 4.0 0.000 0.000 7.252 7.252
cp_gemm_fm_gemm 2 5.0 0.000 0.000 7.252 7.252
cp_fm_gemm 2 6.0 7.252 7.252 7.252 7.252
-------------------------------------------------------------------------------
The number of warnings for this run is : 0
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2019-03-14 14:29:39.354
***** ** *** *** ** PROGRAM RAN ON eu-login-04-ng
** **** ****** PROGRAM RAN BY danielep
***** ** ** ** ** PROGRAM PROCESS ID 7676
**** ** ******* ** PROGRAM STOPPED IN /cluster/scratch/danielep/Exercise-4-
surface_energy
@SET TEMP 20
&GLOBAL
PRINT_LEVEL LOW
PROJECT geoopt_surf
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEO_OPT
OPTIMIZER BFGS
MAX_ITER 500
MAX_DR 0.001
RMS_DR 0.0003
MAX_FORCE 0.0001
RMS_FORCE 0.00003
&BFGS
USE_MODEL_HESSIAN yes
&END BFGS
&END GEO_OPT
&PRINT
&RESTART_HISTORY OFF
&END
&TRAJECTORY on
FORMAT xyz
&EACH
MD 1000
&END EACH
&END TRAJECTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD Fist
STRESS_TENSOR ANALYTICAL
&MM
&FORCEFIELD
&CHARGE
ATOM Ar
CHARGE 0.0
&END
&NONBONDED
&LENNARD-JONES
atoms Ar Ar
EPSILON 119.8
SIGMA 3.405
RCUT 8.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
PERIODIC NONE
&EWALD
EWALD_TYPE none
&END EWALD
&END POISSON
&PRINT
&FF_INFO OFF
SPLINE_DATA
SPLINE_INFO
&END FF_INFO
&END PRINT
&END MM
&PRINT
&FORCES off
&END FORCES
&GRID_INFORMATION
&END GRID_INFORMATION
&END PRINT
&SUBSYS
&CELL
ABC 31.614 31.614 61.614
&END CELL
&TOPOLOGY
COORD_FILE_NAME crystal_6x6.xyz
COORDINATE xyz
&CENTER_COORDINATES
&END
&END
&END SUBSYS
&END FORCE_EVAL
This diff is collapsed.
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