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_52.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 = 52 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: 52 5200 main_MD> Size of nv and nvoiz: 52 5200 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 = 52 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> -8.2767422647380007E-003 -2.8263191410001279E-002 -2.4823772652865179E-002 initial drift of cluster / NP1 for coalescence init> 0.28996912465978320 0.30379666276382811 0.30499072739749916 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.5883037573553487E-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) -1.25933 -0.66955 -3.81127 force_rgl> df(natom) 0.35683 -0.95483 -4.06424 preparo> THERMALIZATION PROCESS AT 1115.4193038300198 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -113.05153510130022 7.5888603102370151 -120.64039541153723 6.2168812884806298E-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) 0.62031 1.43189 -0.21360 force_rgl> df(natom) 2.19590 -0.73680 -0.78065 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -113.0517486 -119.8309646 6.7792160 -113.0561959 2.8958 1184.0064 10.0000 -113.0611462 -122.4504532 9.3893070 -113.0565217 2.8958 1189.9091 15.0000 -113.0519949 -119.6122446 6.5602497 -113.0562649 2.8958 1226.3770 20.0000 -113.0569824 -121.2020568 8.1450743 -113.0566731 2.8958 1235.1006 25.0000 -113.0523617 -120.1697874 7.1174257 -113.0564039 2.8958 1222.1495 30.0000 -113.0554667 -120.1171415 7.0616748 -113.0565105 2.8958 1214.4662 35.0000 -113.0603782 -121.9355267 8.8751485 -113.0563456 2.8958 1204.9737 40.0000 -113.0538699 -120.5576826 7.5038127 -113.0562679 2.8958 1200.5722 45.0000 -113.0553303 -120.9280828 7.8727525 -113.0566166 2.8958 1218.7344 50.0000 -113.0551957 -121.5136746 8.4584789 -113.0561626 2.8958 1188.1989 55.0000 -131.7892860 -131.7931432 0.0038572 -130.8268664 1.6203 19.6579 60.0000 -131.8724186 -131.8814533 0.0090347 -131.8505575 1.5468 0.2084 65.0000 -132.1497975 -132.1497975 0.0000000 -132.1140672 1.5279 0.8266 70.0000 -132.1497978 -132.1497978 0.0000000 -132.1497977 1.5253 0.0000 70.000000000000000 QUENCHING END FOR TPAR