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_49.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 = 49 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: 49 4900 main_MD> Size of nv and nvoiz: 49 4900 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 = 49 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> -1.4085214478458475E-002 -1.7188677337863258E-003 -2.9462380055169268E-002 initial drift of cluster / NP1 for coalescence init> 0.29985510704039520 0.30856574960280514 0.29721492632793717 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6314128458628044E-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) -2.37283 -3.11312 -1.56937 force_rgl> df(natom) -0.34903 0.96405 -2.20831 preparo> THERMALIZATION PROCESS AT 1135.8483973501216 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -108.15307988123760 4.5796566420901534 -112.73273652332776 5.9029692031686918E-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) -0.34811 1.38756 0.22150 force_rgl> df(natom) 0.19447 0.23082 -2.71139 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -108.1581489 -116.2703231 8.1121742 -108.1559350 2.7179 1106.8436 10.0000 -108.1545527 -114.2023490 6.0477962 -108.1562833 2.7179 1113.1462 15.0000 -108.1552070 -115.5531981 7.3979911 -108.1559398 2.7179 1081.0014 20.0000 -108.1579494 -114.6852169 6.5272675 -108.1561293 2.7179 1084.2123 25.0000 -108.1607124 -116.7208713 8.5601588 -108.1560506 2.7179 1108.4471 30.0000 -108.1569669 -115.6633659 7.5063990 -108.1562264 2.7179 1121.2544 35.0000 -108.1585100 -115.5350378 7.3765278 -108.1562214 2.7179 1073.0994 40.0000 -108.1526217 -114.3616204 6.2089987 -108.1559041 2.7179 1085.1527 45.0000 -108.1563390 -114.5339389 6.3775999 -108.1561444 2.7179 1098.9570 50.0000 -108.1589252 -115.1802190 7.0212938 -108.1559403 2.7179 1102.9169 55.0000 -122.8972959 -122.9011561 0.0038602 -121.9171057 1.6902 16.6735 60.0000 -123.6024386 -123.6045319 0.0020933 -123.2331487 1.5919 2.0093 65.0000 -123.6846542 -123.6846573 0.0000031 -123.6616555 1.5599 0.2495 70.0000 -123.6847144 -123.6847145 0.0000001 -123.6847001 1.5582 0.0002 75.0000 -123.6847156 -123.6847156 0.0000000 -123.6847154 1.5582 0.0000 75.000000000000000 QUENCHING END FOR TPAR