main_MD> Reading input file read_input> Process type: quenching read_input> Input for metadynamics has been read read_input> Metadynamics has not been chosen. read_input> Reading initial positions fromtoQuench_38.xyz read_input> Finish reading initial positions read_input> Validating positions read_input> Initializing random number generator read_input> Checking program read_rgl> START READING FILE ../pot.pot read_rgl>> END READING FILE ../pot.pot READ_RGL>> atomic speciesAgAg imet1 4 imet2 4 READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999 read_rgl> PARAMETERS SELECTION FOR IMET1 :: Ag 4 ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999 p :: 10.850000000000000 q :: 3.1800000000000002 ATOMIC RADIUS :: 1.4450000999999999 choice_pot> values: frac = 0.12062503764379931 arete = 4.0870774781009569 choice_pot> mass is== 108.00000000000000 for elem1= read_input> ntipo1 = 38 ntipo2 = 0 read_input> Finish reading input main_MD> Allocating global variables main_MD> Number of outputs that will be created: 50 main_MD> Size of nv and nvoiz: 38 3800 main_MD> Size of nv and nvoiz: 38 3800 main_MD> Number of time-steps (npas) = 50000 main_MD> Number of CVs (num_cv) = 1 main_MD> Max allowed number of atoms = 2900 main_MD> Max number of atoms = 38 main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance main_MD> collvar_wanted = F main_MD> INPUT AND POTENTIAL FILE READING IS DONE main_MD> THERMALIZATION IS STARTING init> 0.16536113997543522 -2.5722826389541802E-002 -0.20301905425214153 initial drift of cluster / NP1 for coalescence init> 0.37568818929269715 0.32067522386841185 0.24214375178572048 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8252045161057679E-003 preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084 preparo> END t=0 TIME STEP force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) -1.12878 0.68486 1.22829 force_rgl> df(natom) 3.12123 -3.65402 2.21670 preparo> THERMALIZATION PROCESS AT 289.13632077065574 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -93.313880489871323 1.3067276755982102 -94.620608165469534 3.6403211529118532E-004 preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE main_MD> Time-loop is starting for quenching main_MD> Now the computation of EXECUTION TIME starts force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205 force_rgl> df(1) 0.73699 -0.35756 -0.26582 force_rgl> df(natom) 1.49921 0.74412 1.32836 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -93.3138926 -94.5131581 1.1992656 -93.3140441 1.6621 251.5985 10.0000 -93.3142624 -94.5021682 1.1879058 -93.3141746 1.6620 251.6500 15.0000 -93.3142669 -94.4665258 1.1522589 -93.3141350 1.6620 251.8078 20.0000 -93.3142478 -94.5935336 1.2792858 -93.3141335 1.6620 254.6858 25.0000 -93.3141952 -94.5423614 1.2281662 -93.3140798 1.6620 248.1488 30.0000 -93.3131373 -94.4706092 1.1574719 -93.3140864 1.6620 254.8200 35.0000 -93.3145823 -94.6088387 1.2942564 -93.3141125 1.6620 251.8196 40.0000 -93.3137007 -94.5049952 1.1912945 -93.3140898 1.6620 249.0956 45.0000 -93.3142049 -94.6979988 1.3837939 -93.3140894 1.6620 253.0107 50.0000 -93.3141282 -94.6143658 1.3002376 -93.3141451 1.6620 253.7646 55.0000 -95.9102213 -95.9102216 0.0000003 -95.8708556 1.4358 2.7590 60.0000 -95.9102239 -95.9102239 0.0000000 -95.9102236 1.4324 0.0000 60.000000000000000 QUENCHING END FOR TPAR