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_64.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 = 64 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: 64 6400
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main_MD> Size of nv and nvoiz: 64 6400
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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 = 64
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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> 2.7377039771813827E-002 -2.4125333372602142E-002 2.8950232141717436E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27883426136260991 0.29969813721863126 0.28971574355497853 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9025121427822937E-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) 0.83599 -0.27649 0.45002
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force_rgl> df(natom) 1.90969 1.55463 -2.53291
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preparo> THERMALIZATION PROCESS AT 312.62655901569286
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -160.94256867943162 2.1983756049815475 -163.14094428441317 3.7177715957423599E-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) -0.05077 0.06346 0.32402
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force_rgl> df(natom) -3.39437 -1.90067 -2.84885
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -160.9446216 -163.5133897 2.5687682 -160.9442450 1.7410 311.3310
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10.0000 -160.9448769 -163.5823518 2.6374749 -160.9442894 1.7410 313.4480
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15.0000 -160.9432805 -163.5291233 2.5858428 -160.9443559 1.7410 314.1275
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20.0000 -160.9432971 -163.2916113 2.3483142 -160.9443020 1.7410 314.0273
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25.0000 -160.9437128 -163.3078128 2.3640999 -160.9442768 1.7410 312.2178
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30.0000 -160.9442006 -163.6016341 2.6574336 -160.9442349 1.7410 313.1489
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35.0000 -160.9440054 -163.3972896 2.4532842 -160.9443293 1.7410 314.7259
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40.0000 -160.9440238 -163.4876840 2.5436602 -160.9442211 1.7410 313.4233
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45.0000 -160.9436814 -163.4976042 2.5539228 -160.9442680 1.7410 310.2836
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50.0000 -160.9438358 -163.6769525 2.7331166 -160.9441803 1.7410 312.5633
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55.0000 -166.2036543 -166.2036543 0.0000000 -166.1404769 1.4162 3.5466
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60.0000 -166.2036543 -166.2036543 0.0000000 -166.2036543 1.4123 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -166.20365427525357 6.2570240390426495E-024
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