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_24.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 = 24 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: 24 2400 main_MD> Size of nv and nvoiz: 24 2400 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 = 24 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> 6.5472760600459409E-002 -3.8695755641548146E-002 -0.24831735227653220 initial drift of cluster / NP1 for coalescence init> 0.47836809802865687 0.38177804536958865 0.27211873597583175 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7772065071117030E-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) 0.03492 -1.31055 -0.95470 force_rgl> df(natom) 1.06021 -0.53489 -0.57999 preparo> THERMALIZATION PROCESS AT 274.47001014829647 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -56.614270217848215 0.93107576808840853 -57.545345985936621 3.8831688097018459E-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) -0.47330 -1.48855 -0.43696 force_rgl> df(natom) -3.04863 -2.60324 -1.89380 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -56.6154486 -57.8254054 1.2099568 -56.6148159 1.7049 334.5182 10.0000 -56.6149148 -57.5573001 0.9423853 -56.6147911 1.7049 330.3466 15.0000 -56.6156363 -57.7834686 1.1678323 -56.6148210 1.7049 331.4970 20.0000 -56.6151245 -57.7195253 1.1044008 -56.6148928 1.7049 336.8665 25.0000 -56.6147132 -57.6084193 0.9937061 -56.6148996 1.7049 338.9463 30.0000 -56.6144803 -57.5958577 0.9813775 -56.6148966 1.7049 335.8717 35.0000 -56.6146459 -57.5761383 0.9614924 -56.6148236 1.7049 331.4277 40.0000 -56.6149492 -57.6224973 1.0075481 -56.6148264 1.7049 339.7810 45.0000 -56.6149891 -57.4855650 0.8705759 -56.6148391 1.7049 335.2558 50.0000 -56.6147626 -57.4912378 0.8764752 -56.6148246 1.7049 330.1919 55.0000 -58.7568911 -58.7568949 0.0000037 -58.7098073 1.4531 4.2517 60.0000 -58.7571874 -58.7572049 0.0000175 -58.7570148 1.4474 0.0017 65.0000 -58.7634695 -58.7634785 0.0000089 -58.7598943 1.4471 0.0340 70.0000 -58.7635510 -58.7635510 0.0000000 -58.7635435 1.4466 0.0003 75.0000 -58.7635510 -58.7635510 0.0000000 -58.7635510 1.4466 0.0000 75.000000000000000 QUENCHING END FOR TPAR