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_72.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 = 72 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: 72 7200 main_MD> Size of nv and nvoiz: 72 7200 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 = 72 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> 0.14887381412578232 3.8914044846893127E-002 -6.9154874674153807E-002 initial drift of cluster / NP1 for coalescence init> 0.31743773098478956 0.33788624220762375 0.26834419055656678 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8781199526471401E-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) -0.33499 0.97991 -0.14817 force_rgl> df(natom) 2.71828 1.54346 -0.66181 preparo> THERMALIZATION PROCESS AT 306.16474669369671 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -181.93459907401629 2.5350296090170286 -184.46962868303331 3.7368818544456471E-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) 0.68448 0.18800 -0.67863 force_rgl> df(natom) 1.80748 2.83975 2.85528 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -181.9371121 -184.7329574 2.7958452 -181.9370315 1.7602 313.9138 10.0000 -181.9374636 -185.2183810 3.2809174 -181.9371825 1.7601 318.1233 15.0000 -181.9372734 -184.9716334 3.0343600 -181.9371099 1.7601 316.9935 20.0000 -181.9368217 -185.2061237 3.2693021 -181.9370691 1.7602 317.0822 25.0000 -181.9366073 -184.6308718 2.6942645 -181.9370702 1.7602 316.5946 30.0000 -181.9371874 -185.0824506 3.1452632 -181.9370813 1.7602 315.9187 35.0000 -181.9372674 -184.8581203 2.9208528 -181.9370882 1.7602 316.9149 40.0000 -181.9370728 -184.8444330 2.9073602 -181.9370634 1.7602 316.6440 45.0000 -181.9385449 -185.0494784 3.1109335 -181.9370696 1.7602 316.7261 50.0000 -181.9366564 -184.6826220 2.7459655 -181.9371543 1.7601 318.1362 55.0000 -187.8136161 -187.8136161 0.0000000 -187.7367666 1.4250 3.5294 60.0000 -187.8136161 -187.8136161 0.0000000 -187.8136161 1.4206 0.0000 60.000000000000000 QUENCHING END FOR TPAR