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_94.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 = 94 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: 94 9400 main_MD> Size of nv and nvoiz: 94 9400 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 = 94 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> 4.2675636515163262E-002 -1.8316426822488643E-002 6.3955241261786519E-002 initial drift of cluster / NP1 for coalescence init> 0.30113198501092009 0.31754086143692350 0.29768437540532339 scaling for velocity /for coalescence NP1 init.f90 > facguy = 3.6107208663410106E-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) 0.89760 0.15340 -1.20743 force_rgl> df(natom) 0.15816 -0.30346 1.11522 preparo> THERMALIZATION PROCESS AT 1128.7542075031633 preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA 5000 -208.48600778330194 13.860563647707972 -222.34657143100992 6.9861985360083448E-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) 0.70786 1.84761 3.26264 force_rgl> df(natom) -0.29592 1.70166 0.78073 Time[ps] Etot[eV] Epot[eV] Ekin[eV] 5.0000 -208.4872272 -223.8436280 15.3564007 -208.4836094 3.3287 1221.5291 10.0000 -208.4805499 -222.2154862 13.7349363 -208.4832513 3.3287 1207.5473 15.0000 -208.4867713 -224.2807974 15.7940260 -208.4831105 3.3287 1196.6339 20.0000 -208.4836374 -223.5805669 15.0969295 -208.4831441 3.3287 1191.3686 25.0000 -208.4908988 -225.3757551 16.8848563 -208.4838226 3.3287 1222.1688 30.0000 -208.4818384 -223.5396657 15.0578273 -208.4832978 3.3287 1208.5204 35.0000 -208.4821472 -222.4293824 13.9472352 -208.4832607 3.3287 1203.2771 40.0000 -208.4866483 -222.5786431 14.0919948 -208.4829030 3.3287 1190.1918 45.0000 -208.4814642 -222.3473586 13.8658943 -208.4835128 3.3287 1208.0919 50.0000 -208.4777843 -222.4909361 14.0131519 -208.4829929 3.3287 1193.0980 55.0000 -243.0904633 -243.1145160 0.0240527 -241.3751831 1.7377 22.5809 60.0000 -243.4643109 -243.4733492 0.0090383 -243.2738624 1.6459 0.5920 65.0000 -244.6086203 -244.6087705 0.0001502 -244.2975271 1.5963 1.6840 70.0000 -244.6538883 -244.6550129 0.0011245 -244.6182226 1.5808 0.0766 75.0000 -244.6791358 -244.6791811 0.0000453 -244.6722028 1.5782 0.0313 80.0000 -244.6822542 -244.6827208 0.0004666 -244.6803806 1.5778 0.0050 85.0000 -244.8020586 -244.8024942 0.0004356 -244.7404590 1.5749 0.1552 90.0000 -244.8941010 -244.8952069 0.0011058 -244.8392104 1.5701 0.1271 95.0000 -245.6334300 -245.6334868 0.0000568 -245.3272797 1.5465 1.1012 100.0000 -245.6346965 -245.6347016 0.0000051 -245.6342627 1.5317 0.0016 105.0000 -245.6349406 -245.6349427 0.0000021 -245.6348447 1.5317 0.0003 110.0000 -245.6350123 -245.6350129 0.0000006 -245.6349840 1.5317 0.0001 115.0000 -245.6350351 -245.6350353 0.0000002 -245.6350259 1.5317 0.0000 120.0000 -245.6350432 -245.6350433 0.0000001 -245.6350399 1.5317 0.0000 125.0000 -245.6350462 -245.6350463 0.0000000 -245.6350450 1.5317 0.0000 125.00000000000001 QUENCHING END FOR TPAR