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_78.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 = 78 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: 78 7800
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main_MD> Size of nv and nvoiz: 78 7800
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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 = 78
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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> 1.2611867371902554E-002 5.8520657670032301E-003 6.6295796995908388E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27048220617017771 0.31653100451205829 0.31711752960217549 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9145917063137677E-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) -1.45767 -1.25986 -1.70926
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force_rgl> df(natom) 1.60804 -0.53913 0.60267
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preparo> THERMALIZATION PROCESS AT 317.09071659139141
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -196.41110597382334 3.5363998513738975 -199.94750582519723 3.9047677762461526E-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) 3.26143 2.68517 2.36957
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force_rgl> df(natom) 0.18634 0.78287 0.21112
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -196.4121346 -199.7696201 3.3574855 -196.4114080 1.8454 344.4822
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10.0000 -196.4098952 -199.5562352 3.1463399 -196.4114511 1.8454 343.3470
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15.0000 -196.4119206 -199.8902565 3.4783359 -196.4113810 1.8454 342.0518
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20.0000 -196.4103884 -199.7214613 3.3110729 -196.4114380 1.8454 342.6621
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25.0000 -196.4109582 -199.6879318 3.2769736 -196.4114090 1.8454 342.5275
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30.0000 -196.4114675 -199.9092125 3.4977451 -196.4114297 1.8454 348.4258
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35.0000 -196.4116896 -199.8417687 3.4300791 -196.4113383 1.8454 344.0366
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40.0000 -196.4104068 -199.5995476 3.1891407 -196.4113688 1.8454 341.7725
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45.0000 -196.4125968 -200.0631460 3.6505492 -196.4113290 1.8454 343.3950
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50.0000 -196.4117158 -199.8940905 3.4823747 -196.4113273 1.8454 344.2233
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55.0000 -203.7081063 -203.7081232 0.0000169 -203.5865024 1.4523 4.1252
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60.0000 -203.7082511 -203.7082514 0.0000003 -203.7082235 1.4457 0.0002
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65.0000 -203.7082535 -203.7082535 0.0000000 -203.7082529 1.4457 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -203.70825349402250 2.1452459982486689E-007
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