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 = 3.8351994154141771E-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) -1.42266 1.77876 -12.12724 force_rgl> df(natom) 0.45175 -1.65088 -0.40801 preparo> THERMALIZATION PROCESS AT 1272.8990331907296 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -174.94180311578958 16.663340782813023 -191.60514389860259 7.2004329441739841E-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) 0.78110 -0.10388 3.02082 force_rgl> df(natom) 2.93885 -2.34218 -2.17844 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -174.9368498 -188.8601369 13.9232871 -174.9381128 3.4193 1311.8214 10.0000 -174.9421922 -189.7909885 14.8487963 -174.9383003 3.4193 1325.8301 15.0000 -174.9309146 -188.9132742 13.9823595 -174.9382774 3.4193 1322.6903 20.0000 -174.9382423 -188.0965651 13.1583228 -174.9381392 3.4193 1305.9263 25.0000 -174.9367243 -186.7354417 11.7987174 -174.9387571 3.4193 1333.5108 30.0000 -174.9456062 -189.1002672 14.1546611 -174.9383066 3.4193 1310.6929 35.0000 -174.9328259 -188.0278498 13.0950238 -174.9385787 3.4193 1312.7320 40.0000 -174.9334208 -190.3900938 15.4566730 -174.9382442 3.4193 1307.2694 45.0000 -174.9406184 -187.8225780 12.8819596 -174.9388267 3.4193 1318.6510 50.0000 -174.9379294 -188.1342889 13.1963595 -174.9386957 3.4193 1313.2355 55.0000 -208.1774656 -208.1830907 0.0056251 -206.7130975 1.7220 25.4620 60.0000 -208.4420052 -208.4420345 0.0000293 -208.3686451 1.6336 0.4604 65.0000 -208.4426480 -208.4426490 0.0000011 -208.4424866 1.6296 0.0010 70.0000 -208.4426657 -208.4426657 0.0000000 -208.4426614 1.6296 0.0000 75.0000 -208.4426662 -208.4426662 0.0000000 -208.4426661 1.6296 0.0000 75.000000000000000 QUENCHING END FOR TPAR