71 lines
4.8 KiB
Plaintext
71 lines
4.8 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_67.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 = 67 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: 67 6700
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main_MD> Size of nv and nvoiz: 67 6700
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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 = 67
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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> 2.2983290394468142E-002 -2.1669489716356318E-002 4.0047080876039108E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28209416874300164 0.31145615979409119 0.30661519399111348 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7346963606892220E-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) 1.37395 0.23233 0.55653
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force_rgl> df(natom) 2.90303 -5.13450 -3.27677
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preparo> THERMALIZATION PROCESS AT 1205.7011056072956
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -150.69105976989755 7.7185259968294249 -158.40958576672696 6.1106867872703159E-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) -0.89178 -5.77618 -3.40609
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force_rgl> df(natom) 0.42921 -1.96088 -3.26388
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -150.6867341 -159.2590481 8.5723140 -150.6916541 2.8466 993.1497
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10.0000 -150.6896729 -158.5678260 7.8781532 -150.6918347 2.8466 997.0154
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15.0000 -150.6903841 -158.4337452 7.7433611 -150.6917238 2.8466 1016.0345
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20.0000 -150.6924018 -160.4899532 9.7975513 -150.6918271 2.8466 992.6786
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25.0000 -150.6952085 -160.0997965 9.4045881 -150.6918830 2.8466 1023.3110
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30.0000 -150.6962001 -160.5120300 9.8158299 -150.6919822 2.8466 1036.4044
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35.0000 -150.6908200 -158.2080067 7.5171867 -150.6916350 2.8466 985.8444
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40.0000 -150.6969248 -161.1632501 10.4663253 -150.6917831 2.8466 1001.9869
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45.0000 -150.6962231 -160.7407031 10.0444800 -150.6920291 2.8466 1035.0877
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50.0000 -150.6946169 -160.2853585 9.5907416 -150.6916811 2.8466 1008.7988
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55.0000 -171.3573078 -171.3906487 0.0333409 -170.3571412 1.6545 16.7902
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60.0000 -171.8384348 -171.8443057 0.0058709 -171.7691162 1.5689 1.0063
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65.0000 -172.1529609 -172.1555331 0.0025723 -171.9754133 1.5564 0.5870
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70.0000 -172.4341003 -172.4349703 0.0008700 -172.3391737 1.5343 0.6487
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75.0000 -172.4630987 -172.4630992 0.0000005 -172.4563923 1.5272 0.0732
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80.0000 -172.4631029 -172.4631029 0.0000000 -172.4631025 1.5268 0.0000
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80.000000000000000 QUENCHING END FOR TPAR<TMIN -172.46310293954042 9.5793304358363944E-009
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