67 lines
4.4 KiB
Plaintext
67 lines
4.4 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_19.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 = 19 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: 19 1900
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main_MD> Size of nv and nvoiz: 19 1900
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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 = 19
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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> -9.3478104217376096E-002 -2.9869504083499226E-002 4.7869940809525169E-002 initial drift of cluster / NP1 for coalescence
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init> 0.39271129971765256 0.37013159098097898 0.27236254680987981 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.5021393872987981E-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) -3.29217 -2.25399 0.72615
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force_rgl> df(natom) -3.73842 -0.63409 4.21429
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preparo> THERMALIZATION PROCESS AT 1056.5031175721301
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -41.150031625641404 2.2710134002580604 -43.421045025899467 4.8686517487231276E-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) -0.68656 -1.60821 -1.56209
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force_rgl> df(natom) -0.95177 -2.90455 -0.28655
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -41.1517454 -43.1594620 2.0077166 -41.1506412 2.0925 815.7188
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10.0000 -41.1509428 -43.2261772 2.0752344 -41.1506508 2.0925 829.4201
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15.0000 -41.1487479 -42.6627268 1.5139789 -41.1509282 2.0925 815.3091
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20.0000 -41.1513122 -43.0529646 1.9016524 -41.1507696 2.0925 805.9293
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25.0000 -41.1513432 -42.9764617 1.8251185 -41.1506846 2.0925 762.6567
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30.0000 -41.1519928 -43.0980758 1.9460830 -41.1506594 2.0925 787.4847
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35.0000 -41.1510359 -42.8965834 1.7455475 -41.1508026 2.0925 798.4191
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40.0000 -41.1504458 -42.8420536 1.6916078 -41.1507565 2.0925 799.3144
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45.0000 -41.1492959 -42.4685507 1.3192548 -41.1506128 2.0925 791.1213
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50.0000 -41.1513559 -43.5162551 2.3648992 -41.1507451 2.0925 796.7320
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55.0000 -45.6539169 -45.6539169 0.0000000 -45.5209898 1.4787 11.4402
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60.0000 -45.6539170 -45.6539170 0.0000000 -45.6539170 1.4600 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -45.653916995766572 3.1332410293580573E-013
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