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> 1.7656185356046940E-002 2.6661881588584502E-003 7.9289984272141734E-002 initial drift of cluster / NP1 for coalescence init> 0.27201024086830300 0.31985011111999068 0.30806572464588206 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.5705915821904349E-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) -1.20247 0.36516 0.08812 force_rgl> df(natom) 0.12943 0.26343 1.64923 preparo> THERMALIZATION PROCESS AT 1106.5244165025574 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -170.60082281581725 11.824874646455875 -182.42569746227312 6.6000866787742775E-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) 0.64728 -1.52745 -2.14884 force_rgl> df(natom) -2.51800 1.67465 -2.93427 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -170.6100559 -183.4190986 12.8090427 -170.6041873 3.1242 1165.8626 10.0000 -170.6063903 -183.5841659 12.9777756 -170.6043802 3.1242 1168.8976 15.0000 -170.6014531 -182.0910193 11.4895661 -170.6044135 3.1242 1172.1273 20.0000 -170.6007669 -181.6831836 11.0824166 -170.6043213 3.1242 1154.9691 25.0000 -170.6075368 -183.2169701 12.6094333 -170.6042541 3.1242 1147.4258 30.0000 -170.6046322 -182.8440810 12.2394488 -170.6044346 3.1242 1168.8793 35.0000 -170.6041956 -181.3457716 10.7415760 -170.6045702 3.1242 1182.4693 40.0000 -170.6078775 -182.2206977 11.6128202 -170.6039607 3.1242 1145.5258 45.0000 -170.6060735 -182.9007950 12.2947215 -170.6040660 3.1242 1136.3846 50.0000 -170.5984524 -180.4031093 9.8046569 -170.6040365 3.1242 1126.0107 55.0000 -197.0712473 -197.0797482 0.0085010 -195.4090450 1.7537 20.3295 60.0000 -197.6351011 -197.6433855 0.0082843 -197.2395973 1.6526 1.0405 65.0000 -197.7085722 -197.7086515 0.0000794 -197.6954578 1.6274 0.1012 70.0000 -197.8456023 -197.8463715 0.0007693 -197.7568342 1.6240 0.2375 75.0000 -197.8514332 -197.8514377 0.0000044 -197.8505690 1.6188 0.0079 80.0000 -197.8517096 -197.8517139 0.0000042 -197.8515598 1.6188 0.0004 85.0000 -197.9893651 -197.9920475 0.0026824 -197.8809930 1.6171 0.2861 90.0000 -198.1113178 -198.1122061 0.0008883 -198.0792632 1.6062 0.1995 95.0000 -198.2496350 -198.2497467 0.0001117 -198.2173009 1.5986 0.2370 100.0000 -198.2521805 -198.2521854 0.0000049 -198.2514440 1.5967 0.0040 105.0000 -198.2523074 -198.2523078 0.0000004 -198.2522677 1.5966 0.0002 110.0000 -198.2523221 -198.2523221 0.0000001 -198.2523167 1.5966 0.0000 115.0000 -198.2523250 -198.2523251 0.0000000 -198.2523239 1.5966 0.0000 115.00000000000000 QUENCHING END FOR TPAR