******************************************************************************* * RESTART INFORMATION * ******************************************************************************* * * * RESTART FILE NAME: AIMD_ENERGY-MD.REST-1.restart * * * * RESTARTED QUANTITIES: * * CELL * * COORDINATES * * RANDOM NUMBER GENERATOR * * VELOCITIES * * MD COUNTERS * * GEO_OPT COUNTERS * * CELL_OPT COUNTERS * * MD AVERAGES * * PARTICLE THERMOSTAT * * CONSTRAINTS/RESTRAINTS * * REAL TIME PROPAGATION * * PINT BEAD POSITIONS * * PINT BEAD VELOCITIES * * PINT NOSE THERMOSTAT * * PINT GLE THERMOSTAT * * HELIUM BEAD POSITIONS * * HELIUM PERMUTATION STATE * * HELIUM FORCES ON SOLUTE * * HELIUM RNG STATE * ******************************************************************************* DBCSR| CPU Multiplication driver XSMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 30000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Multiplicative factor virtual images 1 DBCSR| Use multiplication densification F DBCSR| Multiplication size stacks 3 DBCSR| Use memory pool for CPU allocation F DBCSR| Number of 3D layers SINGLE DBCSR| Use MPI memory allocation F DBCSR| Use RMA algorithm F DBCSR| Use Communication thread T DBCSR| Communication thread load 53 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 3 DBCSR| OMP: Current number of threads 10 DBCSR| OMP: Max number of threads 10 DBCSR| ACC: Number of devices/node 3 DBCSR| ACC: Number of priority stack-buffers 40 DBCSR| ACC: Number of posterior stack-buffers 80 DBCSR| ACC: Number of priority streams 4 DBCSR| ACC: Number of posterior streams 4 DBCSR| ACC: Avoid driver after busy F DBCSR| ACC: Process inhomogeneous stacks T DBCSR| ACC: Min. flop for processing 0 DBCSR| ACC: Min. flop for sorting 4000 DBCSR| ACC: Number of binning bins 4096 DBCSR| ACC: Size of binning bins 16 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2021-04-22 15:50:51.368 ***** ** *** *** ** PROGRAM STARTED ON gpu4002 ** **** ****** PROGRAM STARTED BY lcarroll ***** ** ** ** ** PROGRAM PROCESS ID 383098 **** ** ******* ** PROGRAM STARTED IN /mnt/lustre/users/lcarroll/AIMD/Au111 /Heat/SLOW CP2K| version string: CP2K version 9.0 (Development Version) CP2K| source code revision number: git:122ed37 CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack acc pw_cuda xsm CP2K| m dbcsr_acc spglib sirius libvori libbqb grid_cuda CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Feb 26 17:22:46 SAST 2021 CP2K| Program compiled on gpu2003 CP2K| Program compiled for local_cuda CP2K| Data directory path /apps/chpc/chem/gpu/cp2k/8.1.0/data CP2K| Input file name gold50.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name ./BASIS_MOLOPT GLOBAL| Potential file name ./GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name ./gold.xyz GLOBAL| Method name CP2K GLOBAL| Project name AIMD_ENERGY GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type MD GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 3 GLOBAL| Number of threads for this process 10 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz GLOBAL| CPUID 1003 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 196690260 196690260 196690260 196690260 MEMORY| MemFree 191021892 191021892 191022132 191022052 MEMORY| Buffers 1552 1552 1552 1552 MEMORY| Cached 857236 857236 857264 857254 MEMORY| Slab 548640 548104 548640 548282 MEMORY| SReclaimable 66032 66032 66032 66032 MEMORY| MemLikelyFree 191946712 191946712 191946980 191946890 *** WARNING in atoms_input.F:123 :: Overwriting coordinates. Active *** *** coordinates read from &COORD section. Active coordinates READ from *** *** &COORD section *** GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2021) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 3 - Atoms: 153 - Shell sets: 153 - Shells: 1065 - Primitive Cartesian functions: 765 - Cartesian basis functions: 4542 - Spherical basis functions: 3789 Maximum angular momentum of- Orbital basis functions: 3 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 4 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 Au 79 1.475090 0.851650 0.000000 11.0000 196.9666 2 1 Au 79 2.950160 3.406530 0.000000 11.0000 196.9666 3 1 Au 79 4.425220 0.851650 0.000000 11.0000 196.9666 4 1 Au 79 5.900290 3.406530 0.000000 11.0000 196.9666 5 1 Au 79 7.375350 0.851650 0.000000 11.0000 196.9666 6 1 Au 79 8.850420 3.406530 0.000000 11.0000 196.9666 7 1 Au 79 10.325480 0.851650 0.000000 11.0000 196.9666 8 1 Au 79 11.800550 3.406530 0.000000 11.0000 196.9666 9 1 Au 79 13.275610 0.851650 0.000000 11.0000 196.9666 10 1 Au 79 14.750680 3.406530 0.000000 11.0000 196.9666 11 1 Au 79 4.425220 5.961420 0.000000 11.0000 196.9666 12 1 Au 79 5.900290 8.516310 0.000000 11.0000 196.9666 13 1 Au 79 7.375350 5.961420 0.000000 11.0000 196.9666 14 1 Au 79 8.850420 8.516310 0.000000 11.0000 196.9666 15 1 Au 79 10.325480 5.961420 0.000000 11.0000 196.9666 16 1 Au 79 11.800550 8.516310 0.000000 11.0000 196.9666 17 1 Au 79 13.275610 5.961420 0.000000 11.0000 196.9666 18 1 Au 79 14.750680 8.516310 0.000000 11.0000 196.9666 19 1 Au 79 16.225740 5.961420 0.000000 11.0000 196.9666 20 1 Au 79 17.700810 8.516310 0.000000 11.0000 196.9666 21 1 Au 79 7.375350 11.071200 0.000000 11.0000 196.9666 22 1 Au 79 10.325480 11.071200 0.000000 11.0000 196.9666 23 1 Au 79 13.275610 11.071200 0.000000 11.0000 196.9666 24 1 Au 79 16.225740 11.071200 0.000000 11.0000 196.9666 25 1 Au 79 19.175870 11.071200 0.000000 11.0000 196.9666 26 1 Au 79 2.950100 1.703240 2.408700 11.0000 196.9666 27 1 Au 79 4.425170 4.258130 2.408700 11.0000 196.9666 28 1 Au 79 5.900230 1.703240 2.408700 11.0000 196.9666 29 1 Au 79 7.375300 4.258130 2.408700 11.0000 196.9666 30 1 Au 79 8.850360 1.703240 2.408700 11.0000 196.9666 31 1 Au 79 10.325430 4.258130 2.408700 11.0000 196.9666 32 1 Au 79 11.800490 1.703240 2.408700 11.0000 196.9666 33 1 Au 79 13.275560 4.258130 2.408700 11.0000 196.9666 34 1 Au 79 14.750620 1.703240 2.408700 11.0000 196.9666 35 1 Au 79 16.225690 4.258130 2.408700 11.0000 196.9666 36 1 Au 79 5.900230 6.813020 2.408700 11.0000 196.9666 37 1 Au 79 7.375300 9.367900 2.408700 11.0000 196.9666 38 1 Au 79 8.850360 6.813020 2.408700 11.0000 196.9666 39 1 Au 79 10.325430 9.367900 2.408700 11.0000 196.9666 40 1 Au 79 11.800490 6.813020 2.408700 11.0000 196.9666 41 1 Au 79 13.275560 9.367900 2.408700 11.0000 196.9666 42 1 Au 79 14.750620 6.813020 2.408700 11.0000 196.9666 43 1 Au 79 16.225690 9.367900 2.408700 11.0000 196.9666 44 1 Au 79 17.700750 6.813020 2.408700 11.0000 196.9666 45 1 Au 79 19.175820 9.367900 2.408700 11.0000 196.9666 46 1 Au 79 8.850360 11.922790 2.408700 11.0000 196.9666 47 1 Au 79 11.800490 11.922790 2.408700 11.0000 196.9666 48 1 Au 79 14.750620 11.922790 2.408700 11.0000 196.9666 49 1 Au 79 17.700750 11.922790 2.408700 11.0000 196.9666 50 1 Au 79 20.650880 11.922790 2.408700 11.0000 196.9666 51 1 Au 79 0.000000 0.000000 4.817400 11.0000 196.9666 52 1 Au 79 1.475070 2.554890 4.817400 11.0000 196.9666 53 1 Au 79 2.950130 0.000000 4.817400 11.0000 196.9666 54 1 Au 79 4.425200 2.554890 4.817400 11.0000 196.9666 55 1 Au 79 5.900260 0.000000 4.817400 11.0000 196.9666 56 1 Au 79 7.375330 2.554890 4.817400 11.0000 196.9666 57 1 Au 79 8.850390 0.000000 4.817400 11.0000 196.9666 58 1 Au 79 10.325460 2.554890 4.817400 11.0000 196.9666 59 1 Au 79 11.800520 0.000000 4.817400 11.0000 196.9666 60 1 Au 79 13.275590 2.554890 4.817400 11.0000 196.9666 61 1 Au 79 2.950130 5.109780 4.817400 11.0000 196.9666 62 1 Au 79 4.425200 7.664660 4.817400 11.0000 196.9666 63 1 Au 79 5.900260 5.109780 4.817400 11.0000 196.9666 64 1 Au 79 7.375330 7.664660 4.817400 11.0000 196.9666 65 1 Au 79 8.850390 5.109780 4.817400 11.0000 196.9666 66 1 Au 79 10.325460 7.664660 4.817400 11.0000 196.9666 67 1 Au 79 11.800520 5.109780 4.817400 11.0000 196.9666 68 1 Au 79 13.275590 7.664660 4.817400 11.0000 196.9666 69 1 Au 79 14.750650 5.109780 4.817400 11.0000 196.9666 70 1 Au 79 16.225720 7.664660 4.817400 11.0000 196.9666 71 1 Au 79 5.900260 10.219550 4.817400 11.0000 196.9666 72 1 Au 79 8.850390 10.219550 4.817400 11.0000 196.9666 73 1 Au 79 11.800520 10.219550 4.817400 11.0000 196.9666 74 1 Au 79 14.750650 10.219550 4.817400 11.0000 196.9666 75 1 Au 79 17.700780 10.219550 4.817400 11.0000 196.9666 76 1 Au 79 1.475039 0.832004 7.208300 11.0000 196.9666 77 1 Au 79 2.941634 3.372982 7.239731 11.0000 196.9666 78 1 Au 79 4.465691 0.821652 7.251656 11.0000 196.9666 79 1 Au 79 5.929247 3.362749 7.262121 11.0000 196.9666 80 1 Au 79 7.366181 0.809330 7.303406 11.0000 196.9666 81 1 Au 79 8.834563 3.387629 7.286934 11.0000 196.9666 82 1 Au 79 10.269593 0.790832 7.268050 11.0000 196.9666 83 1 Au 79 11.705444 3.419587 7.234168 11.0000 196.9666 84 1 Au 79 13.238707 0.928470 7.222341 11.0000 196.9666 85 1 Au 79 14.714348 3.451881 7.204065 11.0000 196.9666 86 1 Au 79 4.419533 5.918290 7.291549 11.0000 196.9666 87 1 Au 79 5.867471 8.509041 7.228627 11.0000 196.9666 88 1 Au 79 7.354514 5.955842 7.297965 11.0000 196.9666 89 1 Au 79 8.804456 8.542285 7.260277 11.0000 196.9666 90 1 Au 79 10.301915 5.963555 7.261094 11.0000 196.9666 91 1 Au 79 11.765016 8.464093 7.264488 11.0000 196.9666 92 1 Au 79 13.252200 5.963915 7.238607 11.0000 196.9666 93 1 Au 79 14.763380 8.532816 7.253956 11.0000 196.9666 94 1 Au 79 16.197782 5.975585 7.247116 11.0000 196.9666 95 1 Au 79 17.700869 8.516169 7.319095 11.0000 196.9666 96 1 Au 79 7.321002 11.066235 7.229642 11.0000 196.9666 97 1 Au 79 10.321375 11.045187 7.223293 11.0000 196.9666 98 1 Au 79 13.187288 11.013947 7.247296 11.0000 196.9666 99 1 Au 79 16.167512 11.055369 7.248602 11.0000 196.9666 100 1 Au 79 19.171484 11.097161 7.293805 11.0000 196.9666 101 1 Au 79 2.892916 1.636961 9.665053 11.0000 196.9666 102 1 Au 79 4.377392 4.231469 9.709798 11.0000 196.9666 103 1 Au 79 5.809359 1.680412 9.711313 11.0000 196.9666 104 1 Au 79 7.280531 4.259939 9.735698 11.0000 196.9666 105 1 Au 79 8.825383 1.700318 9.706738 11.0000 196.9666 106 1 Au 79 10.247078 4.260505 9.768579 11.0000 196.9666 107 1 Au 79 11.820861 1.711331 9.682680 11.0000 196.9666 108 1 Au 79 13.213518 4.198641 9.640968 11.0000 196.9666 109 1 Au 79 14.772283 1.678593 9.656870 11.0000 196.9666 110 1 Au 79 16.154765 4.172386 9.654423 11.0000 196.9666 111 1 Au 79 5.813687 6.819906 9.709737 11.0000 196.9666 112 1 Au 79 7.307105 9.377354 9.704694 11.0000 196.9666 113 1 Au 79 8.770929 6.774026 9.742609 11.0000 196.9666 114 1 Au 79 10.218866 9.342286 9.681392 11.0000 196.9666 115 1 Au 79 11.739229 6.768600 9.672960 11.0000 196.9666 116 1 Au 79 13.195728 9.299521 9.654356 11.0000 196.9666 117 1 Au 79 14.670922 6.774859 9.665525 11.0000 196.9666 118 1 Au 79 16.191423 9.328580 9.749751 11.0000 196.9666 119 1 Au 79 17.566225 6.697143 9.690707 11.0000 196.9666 120 1 Au 79 19.103405 9.335251 9.705983 11.0000 196.9666 121 1 Au 79 8.820092 11.902292 9.598472 11.0000 196.9666 122 1 Au 79 11.747812 11.903909 9.688080 11.0000 196.9666 123 1 Au 79 14.666876 11.878720 9.676106 11.0000 196.9666 124 1 Au 79 17.659023 11.867017 9.751154 11.0000 196.9666 125 1 Au 79 20.642696 11.945592 9.664048 11.0000 196.9666 126 1 Au 79 0.012445 -0.027859 12.212749 11.0000 196.9666 127 1 Au 79 1.385405 2.555785 12.232521 11.0000 196.9666 128 1 Au 79 2.863660 -0.036240 12.192619 11.0000 196.9666 129 1 Au 79 4.278252 2.456689 12.104417 11.0000 196.9666 130 1 Au 79 5.818993 -0.064186 12.166963 11.0000 196.9666 131 1 Au 79 7.344012 2.438815 12.088490 11.0000 196.9666 132 1 Au 79 8.825857 -0.051663 12.173455 11.0000 196.9666 133 1 Au 79 10.341181 2.460689 12.202321 11.0000 196.9666 134 1 Au 79 11.805272 -0.024807 12.119955 11.0000 196.9666 135 1 Au 79 13.240156 2.536987 12.219348 11.0000 196.9666 136 1 Au 79 2.855688 5.029173 12.174158 11.0000 196.9666 137 1 Au 79 4.304582 7.579120 12.065541 11.0000 196.9666 138 1 Au 79 5.700822 4.908633 12.263734 11.0000 196.9666 139 1 Au 79 7.256662 7.830764 12.163691 11.0000 196.9666 140 1 Au 79 8.986279 4.941558 12.290449 11.0000 196.9666 141 1 Au 79 10.292752 7.665270 12.156004 11.0000 196.9666 142 1 Au 79 11.845391 5.109967 12.214701 11.0000 196.9666 143 1 Au 79 13.223781 7.639050 12.167527 11.0000 196.9666 144 1 Au 79 14.714965 5.092423 12.077011 11.0000 196.9666 145 1 Au 79 16.140016 7.596374 12.233331 11.0000 196.9666 146 1 Au 79 5.843083 10.272034 12.098669 11.0000 196.9666 147 1 Au 79 8.849694 10.207289 12.190899 11.0000 196.9666 148 1 Au 79 11.709038 10.226993 12.129150 11.0000 196.9666 149 1 Au 79 14.603205 10.169913 12.107143 11.0000 196.9666 150 1 Au 79 17.589852 10.126627 12.264515 11.0000 196.9666 151 2 C 6 17.653787 10.204184 14.333812 4.0000 12.0107 152 3 O 8 17.474648 10.115576 15.472094 6.0000 15.9994 153 3 O 8 7.329475 5.929701 13.229058 6.0000 15.9994 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 200 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 200 0 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 2300.0 Electronic temperature [a.u.]: 7.28E-03 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF KPOINTS| Number of kpoint groups 1 KPOINTS| Size of each kpoint group 3 KPOINTS| Number of kpoints per group 2 MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NVT MD_PAR| Number of time steps 10 MD_PAR| Time step [fs] 2.000000 MD_PAR| Temperature [K] 50.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Constraints activated MD_PAR| Tolerance for shake 0.000001 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 10 AIMD_ENERGY-MD.TRAJ-pos-1.xyz MD_PAR| Velocities 1 AIMD_ENERGY-vel-1.xyz MD_PAR| Energies 1 AIMD_ENERGY-1.ener MD_PAR| Dump 1 AIMD_ENERGY-MD.REST-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 4.98263649310E+09 7.12333681755E+09 8.74763993819E+09 ROT| x 0.858476230024 0.113870525886 -0.500052063108 ROT| y 0.495819884248 0.064924808344 0.865995041352 ROT| z -0.131077095133 0.991371914367 0.000722866262 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 153 DOF| Number of intramolecular constraints 225 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 231 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 THERMOSTAT| Thermostat information for PARTICLES THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 1000.000000 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.791703835822E-04 THERMOSTAT| End of thermostat information for PARTICLES MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 18.936624 MD_VEL| COM velocity 0.0000002610 0.0000000219 0.0000021821 Number of electrons: 1666 Number of occupied orbitals: 833 Number of molecular orbitals: 1033 Number of orbital functions: 3789 Number of independent orbital functions: 3789 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------