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_87.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 = 87 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: 87 8700 main_MD> Size of nv and nvoiz: 87 8700 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 = 87 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> 3.1543509637287456E-002 -2.8455727522984718E-002 7.2233094318372451E-002 initial drift of cluster / NP1 for coalescence init> 0.28011806529949268 0.31520954446817862 0.30618395667539278 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9055392125450796E-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) 1.79639 0.93158 0.00731 force_rgl> df(natom) -2.69831 -0.68942 0.88271 preparo> THERMALIZATION PROCESS AT 313.55232880956817 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -221.52507372875627 2.6817324135379419 -224.20680614229420 3.7702878903077969E-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) -1.53762 -0.89391 -1.16035 force_rgl> df(natom) 0.13292 0.00319 -0.38467 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -221.5265452 -225.0599564 3.5334112 -221.5267305 1.7889 304.7302 10.0000 -221.5262714 -224.7258659 3.1995945 -221.5267057 1.7889 304.4818 15.0000 -221.5275152 -225.2265555 3.6990403 -221.5267656 1.7889 303.0545 20.0000 -221.5254212 -224.8413284 3.3159072 -221.5266822 1.7889 306.6017 25.0000 -221.5263954 -225.0318319 3.5054364 -221.5267587 1.7889 306.0635 30.0000 -221.5261685 -224.6304989 3.1043303 -221.5267461 1.7889 305.8805 35.0000 -221.5275625 -225.2751979 3.7476354 -221.5265664 1.7889 302.2949 40.0000 -221.5280854 -225.2688050 3.7407196 -221.5267556 1.7889 304.6782 45.0000 -221.5273871 -225.0882451 3.5608580 -221.5269203 1.7889 305.6595 50.0000 -221.5261565 -224.8690080 3.3428515 -221.5267909 1.7889 305.5491 55.0000 -228.6006159 -228.6006160 0.0000000 -228.5133622 1.4330 3.5054 60.0000 -228.6006160 -228.6006160 0.0000000 -228.6006160 1.4286 0.0000 60.000000000000000 QUENCHING END FOR TPAR