70 lines
4.7 KiB
Plaintext
70 lines
4.7 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_25.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 = 25 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: 25 2500
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main_MD> Size of nv and nvoiz: 25 2500
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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 = 25
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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> -3.6135653699675745E-002 -0.14586704756285740 -0.16410462975352658 initial drift of cluster / NP1 for coalescence
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init> 0.36660153656972388 0.40608772808780863 0.27409339961924639 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8471768148725833E-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) -0.99626 1.82178 0.07654
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force_rgl> df(natom) -0.66081 1.41841 0.90747
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preparo> THERMALIZATION PROCESS AT 298.46681768648381
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -59.855493949876347 0.61268694777089250 -60.468180897647237 3.6805529023204348E-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) -0.54930 -0.05037 0.39314
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force_rgl> df(natom) -0.23834 -1.25957 -0.12226
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -59.8557720 -60.5531009 0.6973289 -59.8564682 1.6250 237.8901
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10.0000 -59.8571889 -60.7262557 0.8690667 -59.8564675 1.6250 239.1061
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15.0000 -59.8561190 -60.5531296 0.6970106 -59.8564708 1.6250 237.8968
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20.0000 -59.8566728 -60.6956682 0.8389953 -59.8564882 1.6250 238.6996
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25.0000 -59.8566206 -60.6019197 0.7452991 -59.8564472 1.6250 238.7984
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30.0000 -59.8562899 -60.6138602 0.7575703 -59.8564257 1.6250 234.7172
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35.0000 -59.8567424 -60.6377421 0.7809997 -59.8564876 1.6250 240.8926
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40.0000 -59.8563875 -60.4149801 0.5585926 -59.8565377 1.6250 241.3124
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45.0000 -59.8567698 -60.7221507 0.8653809 -59.8564792 1.6250 238.7769
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50.0000 -59.8567758 -60.6929728 0.8361969 -59.8564322 1.6250 230.1185
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55.0000 -61.3124053 -61.3124235 0.0000182 -61.2905653 1.4573 2.2808
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60.0000 -61.3132681 -61.3132736 0.0000056 -61.3129319 1.4546 0.0043
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65.0000 -61.3541735 -61.3564416 0.0022682 -61.3200316 1.4538 0.2859
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70.0000 -61.4315704 -61.4315704 0.0000000 -61.4202031 1.4421 0.4761
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75.0000 -61.4315704 -61.4315704 0.0000000 -61.4315704 1.4408 0.0000
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75.000000000000000 QUENCHING END FOR TPAR<TMIN -61.431570387282619 1.1638928814751934E-011
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