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_45.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 = 45 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: 45 4500 main_MD> Size of nv and nvoiz: 45 4500 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 = 45 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> 9.0019694251804727E-003 -0.13681648268562505 -8.1657386483292294E-002 initial drift of cluster / NP1 for coalescence init> 0.37548614395752494 0.34953590491505443 0.33714103386404565 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) -3.44722 1.60172 0.77791 force_rgl> df(natom) 3.92992 -0.64206 2.14804 preparo> THERMALIZATION PROCESS AT 320.49172943844769 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -110.25667261529476 2.0835154913101350 -112.34018810660490 3.8557593408411033E-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) -1.87892 -2.89819 -1.43528 force_rgl> df(natom) 1.65993 1.32852 2.28337 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -110.2570648 -112.4344020 2.1773372 -110.2564340 1.7779 360.5485 10.0000 -110.2554699 -112.2865018 2.0310319 -110.2564323 1.7779 373.8605 15.0000 -110.2577510 -112.7113451 2.4535940 -110.2565174 1.7779 374.3633 20.0000 -110.2554250 -112.1361745 1.8807495 -110.2564920 1.7779 374.7019 25.0000 -110.2562701 -112.3621636 2.1058934 -110.2565409 1.7779 377.3742 30.0000 -110.2575094 -112.5917810 2.3342716 -110.2564461 1.7779 370.9634 35.0000 -110.2564196 -112.4390227 2.1826031 -110.2565716 1.7779 371.7086 40.0000 -110.2573861 -112.5081141 2.2507280 -110.2565419 1.7779 371.4704 45.0000 -110.2567591 -112.5330515 2.2762923 -110.2564882 1.7779 369.7557 50.0000 -110.2554401 -112.2932998 2.0378597 -110.2564453 1.7779 370.4322 55.0000 -114.5096078 -114.5096434 0.0000357 -114.4599993 1.4457 3.7314 60.0000 -114.5104641 -114.5104645 0.0000003 -114.5102744 1.4417 0.0025 65.0000 -114.5104686 -114.5104686 0.0000000 -114.5104679 1.4417 0.0000 70.0000 -114.5104686 -114.5104686 0.0000000 -114.5104686 1.4417 0.0000 70.000000000000000 QUENCHING END FOR TPAR