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_82.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 = 82 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: 82 8200 main_MD> Size of nv and nvoiz: 82 8200 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 = 82 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> 9.4443659336075486E-002 -4.8591266014613534E-002 -0.12732562697764982 initial drift of cluster / NP1 for coalescence init> 0.34321963616378787 0.35388739044479933 0.32636786861116129 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8842476033571040E-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) -0.24966 -0.32325 0.01108 force_rgl> df(natom) -1.82733 -1.22858 -0.05927 preparo> THERMALIZATION PROCESS AT 308.56647763519226 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -206.36797098217576 3.7445826152297630 -210.11255359740554 3.9728162650670327E-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) 2.07133 1.90543 2.94325 force_rgl> df(natom) -0.98183 -0.83826 -1.15569 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -206.3673481 -210.0300217 3.6626737 -206.3680708 1.8825 386.7080 10.0000 -206.3681939 -210.5827916 4.2145977 -206.3681968 1.8825 385.8173 15.0000 -206.3669584 -210.3995874 4.0326290 -206.3680318 1.8825 387.2620 20.0000 -206.3676200 -210.3983603 4.0307403 -206.3680859 1.8825 384.3293 25.0000 -206.3686254 -210.3080381 3.9394127 -206.3681133 1.8825 384.1112 30.0000 -206.3695236 -210.6366560 4.2671324 -206.3680715 1.8825 385.4123 35.0000 -206.3674147 -210.3252945 3.9578798 -206.3681874 1.8825 388.3915 40.0000 -206.3692445 -210.5234790 4.1542344 -206.3681303 1.8825 385.4245 45.0000 -206.3673782 -210.4859173 4.1185391 -206.3680878 1.8825 382.5084 50.0000 -206.3685888 -210.5318777 4.1632889 -206.3679377 1.8825 386.9482 55.0000 -214.9261151 -214.9262389 0.0001238 -214.7895653 1.4364 4.3842 60.0000 -214.9326346 -214.9326418 0.0000072 -214.9301556 1.4289 0.0091 65.0000 -214.9327115 -214.9327115 0.0000000 -214.9327017 1.4288 0.0001 70.0000 -214.9327115 -214.9327115 0.0000000 -214.9327115 1.4288 0.0000 70.000000000000000 QUENCHING END FOR TPAR