68 lines
4.5 KiB
Plaintext
68 lines
4.5 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: quenching
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoQuench_65.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 65 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 50
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main_MD> Size of nv and nvoiz: 65 6500
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main_MD> Size of nv and nvoiz: 65 6500
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 65
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 3.5513326782196611E-002 -3.9051436608165839E-002 4.2787517060697028E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27878125013967370 0.30934586434515410 0.29751268732097480 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7883255147221676E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.42584 -0.74449 0.82022
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force_rgl> df(natom) 5.36545 1.42496 -6.89389
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preparo> THERMALIZATION PROCESS AT 1241.1527716679113
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -144.40281569768800 7.7740190459724623 -152.17683474366046 6.2367784933457673E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for quenching
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main_MD> Now the computation of EXECUTION TIME starts
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -4.96998 -5.90267 -8.05190
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force_rgl> df(natom) 0.41765 0.47766 -0.09636
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -144.4122191 -153.0459625 8.6337434 -144.4069666 2.9285 1042.8480
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10.0000 -144.4079514 -153.3282028 8.9202513 -144.4074876 2.9285 1072.6496
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15.0000 -144.4085661 -154.2617663 9.8532002 -144.4073649 2.9285 1059.1450
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20.0000 -144.4048237 -153.8853510 9.4805273 -144.4076466 2.9285 1074.4717
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25.0000 -144.4133475 -154.2478980 9.8345506 -144.4074308 2.9285 1113.0928
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30.0000 -144.4062495 -153.5455497 9.1393002 -144.4075124 2.9285 1079.7093
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35.0000 -144.4095583 -153.8638829 9.4543245 -144.4074092 2.9285 1064.9852
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40.0000 -144.4112741 -154.1926233 9.7813492 -144.4074386 2.9285 1070.8447
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45.0000 -144.4074918 -154.0262796 9.6187878 -144.4075655 2.9285 1080.4345
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50.0000 -144.4139276 -153.9548635 9.5409359 -144.4070033 2.9285 1066.2614
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55.0000 -166.8140242 -166.8141373 0.0001131 -165.9231949 1.5976 19.7501
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60.0000 -166.8147379 -166.8147379 0.0000000 -166.8146691 1.5424 0.0010
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65.0000 -166.8147383 -166.8147383 0.0000000 -166.8147382 1.5424 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -166.81473828342297 5.1267146175493843E-008
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