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_63.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 = 63 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: 63 6300 main_MD> Size of nv and nvoiz: 63 6300 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 = 63 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> 1.7808797390912786E-002 -9.9612285902854258E-002 -0.10715595825988168 initial drift of cluster / NP1 for coalescence init> 0.34847103207247770 0.34244767069293103 0.32879924928462773 scaling for velocity /for coalescence NP1 init.f90 > facguy = 1.7211914297955862E-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) -2.06029 0.70264 -1.36805 force_rgl> df(natom) 1.20297 -0.56822 -0.77737 preparo> THERMALIZATION PROCESS AT 257.31392719323009 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -158.67960538854709 2.3544379379848270 -161.03404332653193 3.6584377684168210E-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) 1.26913 1.16097 2.10576 force_rgl> df(natom) 1.37084 0.65232 -0.32475 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -158.6793417 -161.0226499 2.3433082 -158.6794472 1.7161 288.6677 10.0000 -158.6810320 -161.4048711 2.7238392 -158.6794561 1.7161 287.6233 15.0000 -158.6797540 -161.0310360 2.3512821 -158.6792739 1.7161 284.2967 20.0000 -158.6790778 -160.6786608 1.9995830 -158.6793776 1.7161 288.2591 25.0000 -158.6795107 -161.0697126 2.3902018 -158.6793411 1.7161 287.8487 30.0000 -158.6803087 -161.1443501 2.4640414 -158.6792548 1.7161 285.2233 35.0000 -158.6799532 -161.1136733 2.4337201 -158.6794472 1.7161 288.2108 40.0000 -158.6793875 -160.7868537 2.1074662 -158.6794216 1.7161 286.3315 45.0000 -158.6790970 -160.9190390 2.2399420 -158.6794344 1.7161 286.4218 50.0000 -158.6791397 -161.0763094 2.3971697 -158.6794776 1.7161 288.8300 55.0000 -163.4188147 -163.4188147 0.0000000 -163.3649961 1.4201 3.1271 60.0000 -163.4188147 -163.4188147 0.0000000 -163.4188147 1.4167 0.0000 60.000000000000000 QUENCHING END FOR TPAR