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> 9.8133097474589509E-002 -5.1577780582913804E-002 -0.13696106232239888 initial drift of cluster / NP1 for coalescence init> 0.34634073541281052 0.35752499049388042 0.32278408918578527 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9385250317672565E-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) 0.64832 0.76847 -0.13283 force_rgl> df(natom) -0.29884 -1.18277 1.53698 preparo> THERMALIZATION PROCESS AT 325.86476580352974 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -204.19844877301446 3.7667787390761949 -207.96522751209065 3.9193870052107663E-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) 0.98287 1.40779 2.43194 force_rgl> df(natom) 2.28382 1.07982 -0.58750 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -204.1995082 -207.8846596 3.6851515 -204.1997306 1.8562 366.6377 10.0000 -204.1994770 -208.0887528 3.8892758 -204.1998612 1.8562 367.1608 15.0000 -204.1994004 -207.9516891 3.7522887 -204.1997530 1.8562 364.7626 20.0000 -204.2002125 -208.0703375 3.8701250 -204.1997495 1.8562 365.8791 25.0000 -204.1989703 -207.5974296 3.3984593 -204.1996660 1.8562 362.7537 30.0000 -204.1981039 -207.6627323 3.4646284 -204.1996634 1.8562 362.4421 35.0000 -204.2011955 -208.1838063 3.9826108 -204.1998599 1.8562 366.2241 40.0000 -204.2002675 -207.8677277 3.6674602 -204.1998136 1.8562 366.0810 45.0000 -204.1993044 -207.6716757 3.4723712 -204.1997998 1.8562 365.0818 50.0000 -204.1997603 -207.8761946 3.6764343 -204.1996933 1.8562 364.6211 55.0000 -212.0952455 -212.0952455 0.0000000 -211.9996809 1.4396 4.2193 60.0000 -212.0952455 -212.0952455 0.0000000 -212.0952455 1.4345 0.0000 60.000000000000000 QUENCHING END FOR TPAR