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_61.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 = 61 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: 61 6100 main_MD> Size of nv and nvoiz: 61 6100 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 = 61 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> 3.3158719255183773E-002 -1.6498015112050596E-002 1.6734272517569884E-002 initial drift of cluster / NP1 for coalescence init> 0.28586517651777954 0.28618998081561053 0.29141933009145093 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6912320798597304E-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) 1.51188 3.03910 2.12450 force_rgl> df(natom) 1.27973 -0.71319 2.03752 preparo> THERMALIZATION PROCESS AT 1178.2876099270729 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -131.91606204694176 10.929826083318364 -142.84588813026014 6.6293285342812827E-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) 1.24087 0.44657 0.50954 force_rgl> df(natom) 1.22095 1.78362 0.89241 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -131.9062982 -141.4189797 9.5126816 -131.9096216 3.1002 1233.6460 10.0000 -131.9048526 -141.7852243 9.8803717 -131.9096049 3.1002 1270.4157 15.0000 -131.9142092 -141.6323994 9.7181902 -131.9095710 3.1002 1229.0530 20.0000 -131.9060677 -141.3566962 9.4506284 -131.9091966 3.1002 1223.8584 25.0000 -131.9089819 -141.5734567 9.6644748 -131.9097673 3.1002 1245.1535 30.0000 -131.9089522 -141.1409491 9.2319969 -131.9093749 3.1002 1227.0906 35.0000 -131.9075784 -140.8428763 8.9352978 -131.9096007 3.1002 1228.0576 40.0000 -131.9107795 -140.8604345 8.9496549 -131.9092917 3.1002 1226.3890 45.0000 -131.9061275 -141.0878469 9.1817195 -131.9094407 3.1002 1243.1163 50.0000 -131.9099971 -141.3449960 9.4349989 -131.9095318 3.1002 1247.3793 55.0000 -154.7489252 -154.7872364 0.0383112 -153.5604696 1.7030 23.5649 60.0000 -155.6319363 -155.6378643 0.0059280 -155.1980338 1.5973 1.9075 65.0000 -156.0209077 -156.0211002 0.0001926 -155.8589771 1.5547 0.9388 70.0000 -156.0243431 -156.0243509 0.0000077 -156.0234408 1.5440 0.0073 75.0000 -156.0246137 -156.0246156 0.0000018 -156.0245180 1.5440 0.0006 80.0000 -156.0246801 -156.0246807 0.0000005 -156.0246526 1.5440 0.0002 85.0000 -156.0247071 -156.0247074 0.0000004 -156.0246949 1.5440 0.0001 90.0000 -156.0247248 -156.0247251 0.0000003 -156.0247162 1.5440 0.0000 95.0000 -156.0247412 -156.0247415 0.0000003 -156.0247328 1.5440 0.0000 100.0000 -156.0247656 -156.0247661 0.0000005 -156.0247519 1.5440 0.0001 105.0000 -156.0248248 -156.0248259 0.0000011 -156.0247911 1.5440 0.0001 110.0000 -156.0250110 -156.0250148 0.0000038 -156.0248963 1.5440 0.0004 115.0000 -156.0258045 -156.0258539 0.0000494 -156.0252827 1.5439 0.0019 120.0000 -156.1008896 -156.1010529 0.0001633 -156.0647139 1.5414 0.2090 125.0000 -156.1025320 -156.1025336 0.0000017 -156.1021948 1.5390 0.0032 130.0000 -156.1025564 -156.1025564 0.0000000 -156.1025507 1.5389 0.0001 135.0000 -156.1025569 -156.1025569 0.0000000 -156.1025568 1.5389 0.0000 135.00000000000000 QUENCHING END FOR TPAR