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 = 3.6693068756654479E-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) -1.76227 -1.06066 -3.14547 force_rgl> df(natom) -3.11097 2.61927 -2.67288 preparo> THERMALIZATION PROCESS AT 1176.1687027123442 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -84.866197122611055 4.3035846751535534 -89.169781797764614 5.7624388156706874E-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) -3.32066 -2.91060 -3.88407 force_rgl> df(natom) 0.67049 1.82162 -0.27846 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -84.8698117 -89.0849439 4.2151322 -84.8678158 2.6245 1019.0638 10.0000 -84.8694211 -89.8526476 4.9832264 -84.8678142 2.6245 1022.5715 15.0000 -84.8679263 -90.5662579 5.6983316 -84.8682446 2.6244 1074.4661 20.0000 -84.8685821 -90.8606304 5.9920483 -84.8682751 2.6244 1054.1779 25.0000 -84.8663162 -89.8198785 4.9535624 -84.8681090 2.6244 1039.6013 30.0000 -84.8656719 -90.1110897 5.2454178 -84.8681664 2.6244 1092.6097 35.0000 -84.8672726 -90.2467969 5.3795244 -84.8683512 2.6244 1071.0820 40.0000 -84.8693113 -89.5679906 4.6986793 -84.8684272 2.6244 1055.3943 45.0000 -84.8694185 -89.6858485 4.8164300 -84.8679241 2.6245 1012.5528 50.0000 -84.8734651 -90.8415029 5.9680378 -84.8680903 2.6244 1019.7984 55.0000 -97.5193257 -97.5203232 0.0009975 -96.9503171 1.5738 17.5612 60.0000 -97.5502183 -97.5502196 0.0000013 -97.5408599 1.5225 0.1108 65.0000 -97.5502455 -97.5502455 0.0000000 -97.5502413 1.5217 0.0001 70.0000 -97.5502456 -97.5502456 0.0000000 -97.5502456 1.5217 0.0000 70.000000000000000 QUENCHING END FOR TPAR