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_77.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 = 77 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: 77 7700 main_MD> Size of nv and nvoiz: 77 7700 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 = 77 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> 0.13783406060539397 2.4275941602212376E-002 -7.5426107224273842E-002 initial drift of cluster / NP1 for coalescence init> 0.32346616858696309 0.35073440356292140 0.28323313328670424 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.9474241988141118E-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) 2.64606 1.06464 3.33277 force_rgl> df(natom) 0.99977 1.76479 2.10827 preparo> THERMALIZATION PROCESS AT 328.28007221694656 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -193.80391775676662 4.2205377925037677 -198.02445554927039 3.8907866583182409E-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) -0.70832 -0.93134 -1.13138 force_rgl> df(natom) 1.17899 1.66988 0.85611 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -193.8042667 -197.8286180 4.0243514 -193.8037961 1.8424 382.4918 10.0000 -193.8022342 -197.0550698 3.2528356 -193.8037264 1.8424 382.5727 15.0000 -193.8028374 -197.4961763 3.6933388 -193.8036200 1.8424 382.0865 20.0000 -193.8032164 -197.5738326 3.7706161 -193.8037157 1.8424 381.7278 25.0000 -193.8035295 -197.7448394 3.9413099 -193.8035649 1.8424 379.4544 30.0000 -193.8036827 -197.7878600 3.9841773 -193.8036124 1.8424 380.1918 35.0000 -193.8026764 -197.5540576 3.7513812 -193.8035835 1.8424 382.0578 40.0000 -193.8052094 -198.0490973 4.2438879 -193.8035838 1.8424 381.0855 45.0000 -193.8029335 -197.2473277 3.4443943 -193.8036090 1.8424 381.1986 50.0000 -193.8030671 -197.4049332 3.6018661 -193.8035593 1.8424 379.3108 55.0000 -201.7086308 -201.7086308 0.0000000 -201.5965208 1.4119 4.5219 60.0000 -201.7086308 -201.7086308 0.0000000 -201.7086308 1.4057 0.0000 60.000000000000000 QUENCHING END FOR TPAR