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_83.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 = 83 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: 83 8300 main_MD> Size of nv and nvoiz: 83 8300 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 = 83 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> 0.14570564032684169 5.2691744714566745E-002 -7.9621958266816298E-002 initial drift of cluster / NP1 for coalescence init> 0.32710545062577695 0.34857431363211649 0.29365652110492235 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8534067712265747E-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) 1.26309 0.25144 -2.06601 force_rgl> df(natom) -2.47313 2.89335 -4.21874 preparo> THERMALIZATION PROCESS AT 298.65283174388895 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -210.86606897438327 3.4510478928041088 -214.31711686718737 3.7646549049256788E-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) 0.41327 -0.19170 0.18065 force_rgl> df(natom) 0.50222 0.00152 0.10375 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -210.8650090 -214.0571860 3.1921770 -210.8650643 1.7861 302.4701 10.0000 -210.8634502 -213.5606694 2.6972191 -210.8650660 1.7861 303.9224 15.0000 -210.8647923 -214.0192555 3.1544633 -210.8651094 1.7861 302.4876 20.0000 -210.8650697 -214.0141224 3.1490527 -210.8651156 1.7861 303.1206 25.0000 -210.8677503 -214.6490550 3.7813047 -210.8651538 1.7861 302.8957 30.0000 -210.8648263 -213.6283811 2.7635548 -210.8649870 1.7861 301.6162 35.0000 -210.8657309 -214.3211962 3.4554652 -210.8651718 1.7861 303.8859 40.0000 -210.8650178 -214.2167093 3.3516915 -210.8651134 1.7861 302.6582 45.0000 -210.8646282 -213.9670549 3.1024266 -210.8651488 1.7861 302.9949 50.0000 -210.8662676 -214.3982196 3.5319520 -210.8651185 1.7861 302.6116 55.0000 -217.5878484 -217.5880416 0.0001932 -217.4820883 1.4383 3.1634 60.0000 -217.5902647 -217.5902659 0.0000012 -217.5897026 1.4327 0.0040 65.0000 -217.5903086 -217.5903086 0.0000000 -217.5902977 1.4326 0.0001 70.0000 -217.5903095 -217.5903095 0.0000000 -217.5903093 1.4326 0.0000 70.000000000000000 QUENCHING END FOR TPAR