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_81.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 = 81 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: 81 8100
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main_MD> Size of nv and nvoiz: 81 8100
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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 = 81
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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> 9.8133097474589509E-002 -5.1577780582913804E-002 -0.13696106232239888 initial drift of cluster / NP1 for coalescence
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init> 0.34634073541281052 0.35752499049388042 0.32278408918578527 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9385250317672565E-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) 0.64832 0.76847 -0.13283
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force_rgl> df(natom) -0.29884 -1.18277 1.53698
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preparo> THERMALIZATION PROCESS AT 325.86476580352974
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -204.19844877301446 3.7667787390761949 -207.96522751209065 3.9193870052107663E-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) 0.98287 1.40779 2.43194
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force_rgl> df(natom) 2.28382 1.07982 -0.58750
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -204.1995082 -207.8846596 3.6851515 -204.1997306 1.8562 366.6377
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10.0000 -204.1994770 -208.0887528 3.8892758 -204.1998612 1.8562 367.1608
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15.0000 -204.1994004 -207.9516891 3.7522887 -204.1997530 1.8562 364.7626
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20.0000 -204.2002125 -208.0703375 3.8701250 -204.1997495 1.8562 365.8791
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25.0000 -204.1989703 -207.5974296 3.3984593 -204.1996660 1.8562 362.7537
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30.0000 -204.1981039 -207.6627323 3.4646284 -204.1996634 1.8562 362.4421
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35.0000 -204.2011955 -208.1838063 3.9826108 -204.1998599 1.8562 366.2241
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40.0000 -204.2002675 -207.8677277 3.6674602 -204.1998136 1.8562 366.0810
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45.0000 -204.1993044 -207.6716757 3.4723712 -204.1997998 1.8562 365.0818
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50.0000 -204.1997603 -207.8761946 3.6764343 -204.1996933 1.8562 364.6211
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55.0000 -212.0952455 -212.0952455 0.0000000 -211.9996809 1.4396 4.2193
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60.0000 -212.0952455 -212.0952455 0.0000000 -212.0952455 1.4345 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -212.09524550501177 1.0431520739099167E-018
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