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_39.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 = 39 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: 39 3900 main_MD> Size of nv and nvoiz: 39 3900 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 = 39 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> -1.8654262265989256E-002 -4.0937866785814875E-002 -8.5983939859792854E-003 initial drift of cluster / NP1 for coalescence init> 0.32410599883613972 0.31642251710354607 0.29680981695958625 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9709588800960725E-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) -0.21500 -2.72799 -0.09693 force_rgl> df(natom) 0.58424 -0.02187 -1.56403 preparo> THERMALIZATION PROCESS AT 339.35689453258425 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -95.499871063168555 1.2417020852112566 -96.741573148379814 3.7275400042610521E-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) -3.15359 -2.15090 -4.13194 force_rgl> df(natom) 3.43678 2.29193 1.21956 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -95.4998059 -96.7616151 1.2618091 -95.5010539 1.6999 305.6692 10.0000 -95.5007658 -96.8331553 1.3323894 -95.5010837 1.6999 311.6288 15.0000 -95.5011228 -96.9540788 1.4529560 -95.5010074 1.6999 307.1149 20.0000 -95.5002495 -96.9655080 1.4652585 -95.5010195 1.6999 306.2336 25.0000 -95.5006237 -96.8833648 1.3827411 -95.5011523 1.6999 311.2186 30.0000 -95.5008665 -96.9420431 1.4411766 -95.5010906 1.6999 311.5795 35.0000 -95.5006942 -96.9775635 1.4768693 -95.5011327 1.6999 308.9162 40.0000 -95.5009550 -96.9731676 1.4722125 -95.5010707 1.6999 305.3178 45.0000 -95.5015798 -97.0973861 1.5958063 -95.5010365 1.6999 300.9521 50.0000 -95.5015495 -97.2162140 1.7146645 -95.5011667 1.6999 310.5733 55.0000 -98.6577219 -98.6577227 0.0000009 -98.6262741 1.4281 3.0401 60.0000 -98.6577275 -98.6577275 0.0000000 -98.6577260 1.4254 0.0000 65.0000 -98.6577278 -98.6577278 0.0000000 -98.6577277 1.4254 0.0000 65.000000000000000 QUENCHING END FOR TPAR