69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_30.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 = 30 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: 30 3000
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main_MD> Size of nv and nvoiz: 30 3000
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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 = 30
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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> -4.5036491071583383E-002 -3.2886841844269557E-002 0.10284216349826683 initial drift of cluster / NP1 for coalescence
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init> 0.28630858465878412 0.35880976233224848 0.25044924597927043 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8750486178812666E-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) 0.33786 -0.13770 -0.83981
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force_rgl> df(natom) 0.06157 1.07528 3.09496
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preparo> THERMALIZATION PROCESS AT 306.09708807611298
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -72.822624851478821 0.72841398854079387 -73.551038840019615 3.6342631092705345E-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) -0.13281 -0.98089 -0.35953
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force_rgl> df(natom) -0.57299 -1.42794 0.21182
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -72.8225750 -73.7308709 0.9082958 -72.8225831 1.6238 228.1452
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10.0000 -72.8231199 -73.8209173 0.9977975 -72.8225842 1.6238 227.3026
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15.0000 -72.8220012 -73.5232142 0.7012131 -72.8226620 1.6238 228.6959
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20.0000 -72.8226245 -73.7824665 0.9598420 -72.8225719 1.6238 227.3879
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25.0000 -72.8226021 -73.6821722 0.8595701 -72.8226290 1.6238 226.1937
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30.0000 -72.8221678 -73.5868676 0.7646998 -72.8225534 1.6238 225.0002
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35.0000 -72.8230230 -73.7395430 0.9165199 -72.8226116 1.6238 226.0328
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40.0000 -72.8227537 -73.7130969 0.8903432 -72.8226124 1.6238 229.9337
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45.0000 -72.8229108 -73.7518587 0.9289478 -72.8226078 1.6238 227.6295
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50.0000 -72.8222734 -73.6067268 0.7844534 -72.8226044 1.6238 221.0639
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55.0000 -74.5691253 -74.5700306 0.0009053 -74.4963913 1.4504 2.7890
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60.0000 -74.6131016 -74.6131028 0.0000011 -74.6037191 1.4393 0.1694
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65.0000 -74.6131118 -74.6131118 0.0000000 -74.6131108 1.4383 0.0000
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70.0000 -74.6131118 -74.6131118 0.0000000 -74.6131118 1.4383 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -74.613111805982129 1.9782564581199305E-013
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