69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_82.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 = 82 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: 82 8200
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main_MD> Size of nv and nvoiz: 82 8200
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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 = 82
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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> 9.4443659336075486E-002 -4.8591266014613534E-002 -0.12732562697764982 initial drift of cluster / NP1 for coalescence
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init> 0.34321963616378787 0.35388739044479933 0.32636786861116129 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8842476033571040E-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) -0.24966 -0.32325 0.01108
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force_rgl> df(natom) -1.82733 -1.22858 -0.05927
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preparo> THERMALIZATION PROCESS AT 308.56647763519226
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -206.36797098217576 3.7445826152297630 -210.11255359740554 3.9728162650670327E-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) 2.07133 1.90543 2.94325
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force_rgl> df(natom) -0.98183 -0.83826 -1.15569
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -206.3673481 -210.0300217 3.6626737 -206.3680708 1.8825 386.7080
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10.0000 -206.3681939 -210.5827916 4.2145977 -206.3681968 1.8825 385.8173
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15.0000 -206.3669584 -210.3995874 4.0326290 -206.3680318 1.8825 387.2620
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20.0000 -206.3676200 -210.3983603 4.0307403 -206.3680859 1.8825 384.3293
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25.0000 -206.3686254 -210.3080381 3.9394127 -206.3681133 1.8825 384.1112
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30.0000 -206.3695236 -210.6366560 4.2671324 -206.3680715 1.8825 385.4123
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35.0000 -206.3674147 -210.3252945 3.9578798 -206.3681874 1.8825 388.3915
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40.0000 -206.3692445 -210.5234790 4.1542344 -206.3681303 1.8825 385.4245
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45.0000 -206.3673782 -210.4859173 4.1185391 -206.3680878 1.8825 382.5084
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50.0000 -206.3685888 -210.5318777 4.1632889 -206.3679377 1.8825 386.9482
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55.0000 -214.9261151 -214.9262389 0.0001238 -214.7895653 1.4364 4.3842
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60.0000 -214.9326346 -214.9326418 0.0000072 -214.9301556 1.4289 0.0091
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65.0000 -214.9327115 -214.9327115 0.0000000 -214.9327017 1.4288 0.0001
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70.0000 -214.9327115 -214.9327115 0.0000000 -214.9327115 1.4288 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -214.93271154523148 8.0878715532193244E-011
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