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_81.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 = 81 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: 81 8100 main_MD> Size of nv and nvoiz: 81 8100 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 = 81 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> 1.4092761011233017E-002 1.7347248475508713E-003 6.6793221974372749E-002 initial drift of cluster / NP1 for coalescence init> 0.27365998634641214 0.31002018746151278 0.31220023644856182 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8934018966124261E-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) 0.09707 0.14916 -0.71524 force_rgl> df(natom) 0.59370 1.98701 0.80877 preparo> THERMALIZATION PROCESS AT 310.24420009586015 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -204.82308248086741 4.0613628396981589 -208.88444532056556 3.8453943207708926E-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) 0.28131 -0.00205 0.20754 force_rgl> df(natom) -1.48143 -2.03088 -1.17338 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -204.8224213 -208.0059310 3.1835097 -204.8227661 1.8230 329.6291 10.0000 -204.8222830 -208.1134758 3.2911928 -204.8228932 1.8230 329.4295 15.0000 -204.8235836 -208.4240946 3.6005110 -204.8228922 1.8230 329.9546 20.0000 -204.8224569 -208.2654972 3.4430402 -204.8229293 1.8230 330.3784 25.0000 -204.8228674 -208.1849576 3.3620902 -204.8228757 1.8230 330.4781 30.0000 -204.8236807 -208.3911092 3.5674285 -204.8227490 1.8230 327.3297 35.0000 -204.8234263 -208.5214225 3.6979961 -204.8228308 1.8230 325.1821 40.0000 -204.8215499 -207.7617412 2.9401913 -204.8227573 1.8230 328.6677 45.0000 -204.8237609 -208.9922663 4.1685054 -204.8227593 1.8230 327.8368 50.0000 -204.8224315 -208.0641932 3.2417617 -204.8227861 1.8230 327.8655 55.0000 -211.9907273 -211.9907278 0.0000005 -211.8947395 1.4452 3.8769 60.0000 -211.9907309 -211.9907309 0.0000000 -211.9907305 1.4401 0.0000 60.000000000000000 QUENCHING END FOR TPAR