68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_39.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 = 39 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: 39 3900
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main_MD> Size of nv and nvoiz: 39 3900
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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 = 39
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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> -3.0431504256138161E-002 -0.12560712356521739 -0.14144417358503311 initial drift of cluster / NP1 for coalescence
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init> 0.36504629840254754 0.35112974018244042 0.31660330501872558 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8934018966124261E-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) 1.38524 0.30335 0.55681
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force_rgl> df(natom) 1.04138 0.54292 -2.11264
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preparo> THERMALIZATION PROCESS AT 309.53134211767434
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -95.820763554267913 1.7266620081473540 -97.547425562415270 3.6681065767961180E-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) 1.30682 1.32125 1.03219
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force_rgl> df(natom) 1.24931 1.27999 1.28184
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -95.8198365 -97.3751751 1.5553386 -95.8190833 1.6722 284.7806
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10.0000 -95.8196310 -97.4390207 1.6193897 -95.8190390 1.6722 281.9226
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15.0000 -95.8186208 -97.1635667 1.3449458 -95.8190342 1.6722 283.6595
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20.0000 -95.8190229 -97.4931230 1.6741000 -95.8190514 1.6722 288.2288
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25.0000 -95.8187413 -97.2293243 1.4105830 -95.8190374 1.6722 287.3867
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30.0000 -95.8188134 -97.1336830 1.3148696 -95.8190528 1.6722 284.1830
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35.0000 -95.8182598 -97.1899705 1.3717107 -95.8190564 1.6722 287.5097
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40.0000 -95.8188072 -97.1850626 1.3662554 -95.8191091 1.6722 286.4903
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45.0000 -95.8190571 -97.3280745 1.5090174 -95.8190938 1.6722 287.5503
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50.0000 -95.8184932 -97.1320434 1.3135502 -95.8190287 1.6722 284.7121
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55.0000 -98.5959616 -98.5965672 0.0006056 -98.5452261 1.4352 3.1191
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60.0000 -98.6577260 -98.6577261 0.0000001 -98.6420162 1.4267 0.2327
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65.0000 -98.6577277 -98.6577277 0.0000000 -98.6577272 1.4254 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -98.657727689901449 2.4027852027948578E-006
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