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_66.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 = 66 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: 66 6600 main_MD> Size of nv and nvoiz: 66 6600 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 = 66 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> 0.17314198768608519 5.3061632460242196E-002 -8.8857669345502710E-002 initial drift of cluster / NP1 for coalescence init> 0.31249212789215997 0.33482669597779885 0.26695723763833079 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9206029980480502E-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) 0.11559 -0.37703 -3.12743 force_rgl> df(natom) -1.45281 0.75855 -0.72666 preparo> THERMALIZATION PROCESS AT 321.22906861168752 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -165.62569621706567 2.1999534112600903 -167.82564962832575 3.7967165208374246E-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) 1.28721 0.68899 0.02806 force_rgl> df(natom) 1.81321 1.50654 2.41849 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -165.6277356 -168.5746176 2.9468820 -165.6266526 1.7802 318.2140 10.0000 -165.6269832 -168.4694682 2.8424850 -165.6268084 1.7802 323.5077 15.0000 -165.6254875 -168.3714987 2.7460112 -165.6268665 1.7802 324.1914 20.0000 -165.6267783 -168.2265967 2.5998184 -165.6268823 1.7802 321.9761 25.0000 -165.6266781 -168.3498157 2.7231376 -165.6267954 1.7802 322.3957 30.0000 -165.6287280 -168.6834160 3.0546880 -165.6267996 1.7802 320.3053 35.0000 -165.6258876 -168.2269605 2.6010729 -165.6268647 1.7802 323.8333 40.0000 -165.6263443 -168.1641752 2.5378308 -165.6268190 1.7802 322.0055 45.0000 -165.6258943 -168.1960403 2.5701460 -165.6268268 1.7802 322.7499 50.0000 -165.6265309 -168.4509725 2.8244416 -165.6267985 1.7802 321.9611 55.0000 -171.3127299 -171.3127306 0.0000007 -171.2432673 1.4363 3.7294 60.0000 -171.3127406 -171.3127406 0.0000000 -171.3127386 1.4320 0.0000 65.0000 -171.3127407 -171.3127407 0.0000000 -171.3127407 1.4320 0.0000 65.000000000000000 QUENCHING END FOR TPAR