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 = 1.9767987710577065E-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) -2.03834 1.52686 -0.41652
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force_rgl> df(natom) -0.83141 -0.09172 -1.61746
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preparo> THERMALIZATION PROCESS AT 336.61142561743713
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -44.588121409482689 0.72356535966868696 -45.311686769151379 3.7440472182388181E-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) -0.61207 -0.15753 -1.57050
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force_rgl> df(natom) 0.62295 0.39730 -0.17482
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -44.5880358 -45.2674522 0.6794164 -44.5883285 1.6097 275.7533
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10.0000 -44.5886391 -45.4057036 0.8170645 -44.5883591 1.6097 275.7439
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15.0000 -44.5878403 -45.1998609 0.6120206 -44.5883014 1.6097 273.7556
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20.0000 -44.5882688 -45.2587949 0.6705261 -44.5883072 1.6097 272.1250
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25.0000 -44.5882009 -45.2791967 0.6909958 -44.5883182 1.6097 273.8375
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30.0000 -44.5882111 -45.3279334 0.7397224 -44.5882570 1.6097 272.4170
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35.0000 -44.5885596 -45.3128978 0.7243382 -44.5882949 1.6097 275.0143
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40.0000 -44.5885696 -45.4105379 0.8219684 -44.5882888 1.6097 273.1474
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45.0000 -44.5882235 -45.3679352 0.7797118 -44.5883176 1.6097 274.9952
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50.0000 -44.5883594 -45.3501837 0.7618243 -44.5883549 1.6097 273.9780
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55.0000 -45.9428147 -45.9428147 0.0000000 -45.9306761 1.4212 2.7169
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60.0000 -45.9428147 -45.9428147 0.0000000 -45.9428147 1.4195 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -45.942814665934669 5.1874645103712110E-025
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