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_80.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 = 80 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: 80 8000 main_MD> Size of nv and nvoiz: 80 8000 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 = 80 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> 2.3874008151911142E-002 5.0653466366398451E-003 6.6513766743157982E-002 initial drift of cluster / NP1 for coalescence init> 0.26933123972995349 0.31299690344312320 0.31609641369084229 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.5802636312827966E-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) -0.69490 2.79665 2.69797 force_rgl> df(natom) 0.11612 -3.20675 3.80359 preparo> THERMALIZATION PROCESS AT 1110.3763344546217 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -178.34414651825384 10.160001554186517 -188.50414807244036 6.5632374144056422E-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) -1.31011 -2.59006 -2.63027 force_rgl> df(natom) 0.20731 0.37289 1.42824 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -178.3444674 -189.0842758 10.7398084 -178.3484476 3.1052 1106.8780 10.0000 -178.3434162 -189.9574100 11.6139938 -178.3490286 3.1051 1128.0119 15.0000 -178.3524160 -191.4119678 13.0595519 -178.3484464 3.1052 1114.9079 20.0000 -178.3473040 -190.3234215 11.9761175 -178.3488461 3.1051 1108.6399 25.0000 -178.3524267 -190.9745914 12.6221647 -178.3487681 3.1051 1121.5008 30.0000 -178.3480864 -190.7105122 12.3624258 -178.3488557 3.1051 1110.7169 35.0000 -178.3504583 -189.2605918 10.9101335 -178.3490521 3.1051 1116.7488 40.0000 -178.3519950 -190.0825549 11.7305599 -178.3490604 3.1051 1110.5913 45.0000 -178.3538852 -191.9705419 13.6166568 -178.3490238 3.1051 1142.6052 50.0000 -178.3493914 -189.4325312 11.0831398 -178.3490322 3.1051 1123.1731 55.0000 -205.9074286 -205.9231662 0.0157377 -204.8273790 1.6790 20.8123 60.0000 -206.3198287 -206.3201025 0.0002738 -206.2547082 1.6021 0.6719 65.0000 -206.3242644 -206.3242649 0.0000005 -206.3236220 1.5984 0.0063 70.0000 -206.3242728 -206.3242728 0.0000000 -206.3242710 1.5984 0.0000 75.0000 -206.3242730 -206.3242730 0.0000000 -206.3242729 1.5984 0.0000 75.000000000000000 QUENCHING END FOR TPAR