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_58.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 = 58 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: 58 5800 main_MD> Size of nv and nvoiz: 58 5800 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 = 58 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> 4.5852472010595152E-003 -0.11834822111154583 -0.10324957095454751 initial drift of cluster / NP1 for coalescence init> 0.36603880881067730 0.34213114655775745 0.33860934028276152 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8688908061180978E-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) 0.05072 0.94676 -1.67379 force_rgl> df(natom) 1.20207 0.37777 -0.87154 preparo> THERMALIZATION PROCESS AT 302.27208679963502 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -145.14844681643203 2.0532094732584563 -147.20165628969048 3.7147158373769529E-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) -0.88698 -2.02562 -1.24447 force_rgl> df(natom) -0.34411 -0.75237 -0.25391 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -145.1492320 -147.5632396 2.4140076 -145.1484172 1.7320 315.8204 10.0000 -145.1482360 -147.3461035 2.1978675 -145.1483635 1.7320 316.4549 15.0000 -145.1484559 -147.5033481 2.3548922 -145.1484789 1.7320 317.1326 20.0000 -145.1492666 -147.7088167 2.5595501 -145.1485296 1.7320 318.4228 25.0000 -145.1493542 -147.5275132 2.3781590 -145.1485600 1.7320 315.5859 30.0000 -145.1479432 -147.4611130 2.3131699 -145.1484045 1.7320 317.0785 35.0000 -145.1488814 -147.5215529 2.3726714 -145.1485304 1.7320 317.1553 40.0000 -145.1486341 -147.3787776 2.2301434 -145.1484848 1.7320 318.5820 45.0000 -145.1485301 -147.5989487 2.4504186 -145.1484296 1.7320 316.3854 50.0000 -145.1487062 -147.6773314 2.5286252 -145.1484939 1.7320 317.9660 55.0000 -150.0506046 -150.0506046 0.0000000 -149.9956414 1.4085 3.4609 60.0000 -150.0506046 -150.0506046 0.0000000 -150.0506046 1.4048 0.0000 60.000000000000000 QUENCHING END FOR TPAR