From b176c93cc614c4023683d674c2d7099f288148c1 Mon Sep 17 00:00:00 2001 From: psd Date: Fri, 15 Mar 2019 11:59:58 +0100 Subject: [PATCH] Added surface energy --- .../Exercise-4-surface_energy/crystal_6x6.xyz | 866 + .../geoopt_bulk-pos-1.xyz | 866 + .../Exercise-4-surface_energy/geoopt_bulk.inp | 85 + .../Exercise-4-surface_energy/geoopt_bulk.out | 252 + .../geoopt_surf-pos-1.xyz | 31176 ++++++++++++++++ .../Exercise-4-surface_energy/geoopt_surf.inp | 85 + .../Exercise-4-surface_energy/geoopt_surf.out | 1376 + 7 files changed, 34706 insertions(+) create mode 100644 Exercises/Exercise-4/Exercise-4-surface_energy/crystal_6x6.xyz create mode 100644 Exercises/Exercise-4/Exercise-4-surface_energy/geoopt_bulk-pos-1.xyz create mode 100644 Exercises/Exercise-4/Exercise-4-surface_energy/geoopt_bulk.inp create mode 100644 Exercises/Exercise-4/Exercise-4-surface_energy/geoopt_bulk.out create mode 100644 Exercises/Exercise-4/Exercise-4-surface_energy/geoopt_surf-pos-1.xyz create mode 100644 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+&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 diff --git a/Exercises/Exercise-4/Exercise-4-surface_energy/geoopt_bulk.out b/Exercises/Exercise-4/Exercise-4-surface_energy/geoopt_bulk.out new file mode 100644 index 0000000..33dc2ee --- /dev/null +++ b/Exercises/Exercise-4/Exercise-4-surface_energy/geoopt_bulk.out @@ -0,0 +1,252 @@ + 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 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