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_93.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 = 93 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: 93 9300 main_MD> Size of nv and nvoiz: 93 9300 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 = 93 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> 0.15700122195148547 6.5855049506501215E-002 -6.5085707886741867E-002 initial drift of cluster / NP1 for coalescence init> 0.31351261545548498 0.33625768309568183 0.30279226166067563 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.8346534378327240E-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) -0.58918 -0.90740 -0.25700 force_rgl> df(natom) 1.30206 0.14446 -0.20127 preparo> THERMALIZATION PROCESS AT 292.89870026250924 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -238.79323114234126 3.6211433030958613 -242.41437444543712 3.6435360061965751E-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) -1.16474 2.37133 0.00119 force_rgl> df(natom) -0.28588 0.06484 -0.08052 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -238.7913519 -241.8746411 3.0832892 -238.7916575 1.7323 254.6808 10.0000 -238.7926308 -242.2564530 3.4638222 -238.7915835 1.7323 253.7900 15.0000 -238.7918126 -242.2842859 3.4924733 -238.7916055 1.7323 253.7751 20.0000 -238.7904767 -241.6915043 2.9010276 -238.7916617 1.7323 254.3790 25.0000 -238.7920068 -241.9367092 3.1447025 -238.7917331 1.7323 254.7823 30.0000 -238.7906436 -241.6655228 2.8748792 -238.7917671 1.7323 254.0460 35.0000 -238.7921408 -241.8932515 3.1011108 -238.7917407 1.7323 255.3517 40.0000 -238.7904901 -241.6423230 2.8518329 -238.7916512 1.7323 253.3673 45.0000 -238.7914611 -241.8051428 3.0136816 -238.7916515 1.7323 254.1163 50.0000 -238.7923115 -242.2171591 3.4248476 -238.7917425 1.7323 254.7952 55.0000 -245.0062917 -245.0062917 0.0000000 -244.9449747 1.4325 2.4047 60.0000 -245.0062917 -245.0062917 0.0000000 -245.0062917 1.4295 0.0000 60.000000000000000 QUENCHING END FOR TPAR