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_17.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 = 17 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: 17 1700
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main_MD> Size of nv and nvoiz: 17 1700
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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 = 17
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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> -0.11190825939676999 5.4146209933622159E-002 -2.7752229952503756E-002 initial drift of cluster / NP1 for coalescence
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init> 0.39332678006356536 0.34524832922138982 0.24627268433737615 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8534067712265747E-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) -0.28581 -1.73351 -0.84483
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force_rgl> df(natom) 1.97935 -0.38358 -0.20199
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preparo> THERMALIZATION PROCESS AT 298.28552142871365
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -39.453633721931709 0.69012705945444441 -40.143760781386156 3.8120401625171222E-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) -0.55778 -0.32876 0.74040
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force_rgl> df(natom) 2.14306 0.90107 1.54130
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -39.4535936 -40.0525305 0.5989369 -39.4538793 1.6178 299.3943
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10.0000 -39.4538803 -40.1133964 0.6595160 -39.4538755 1.6178 297.9255
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15.0000 -39.4535656 -40.0163416 0.5627760 -39.4538012 1.6178 286.7899
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20.0000 -39.4534293 -40.0203956 0.5669662 -39.4538671 1.6178 295.8078
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25.0000 -39.4540053 -40.1846977 0.7306924 -39.4538383 1.6178 296.4127
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30.0000 -39.4537494 -40.1127525 0.6590031 -39.4538441 1.6178 293.7043
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35.0000 -39.4540427 -40.1656962 0.7116534 -39.4538830 1.6178 300.2367
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40.0000 -39.4535575 -40.0187358 0.5651783 -39.4538682 1.6178 300.9546
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45.0000 -39.4535527 -40.0970875 0.6435348 -39.4538358 1.6178 297.3348
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50.0000 -39.4542427 -40.0640865 0.6098438 -39.4538237 1.6178 300.5594
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55.0000 -40.6149063 -40.6149063 0.0000000 -40.6012022 1.4443 2.6749
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60.0000 -40.6149063 -40.6149063 0.0000000 -40.6149063 1.4422 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -40.614906296623943 1.4948424667007629E-017
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