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_42.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 = 42 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: 42 4200
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main_MD> Size of nv and nvoiz: 42 4200
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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 = 42
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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> 0.17903296843862446 -2.4699821960200417E-003 -0.16201825320632915 initial drift of cluster / NP1 for coalescence
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init> 0.35329173038885431 0.30981530578299044 0.27617524085933343 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9855264018878724E-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) 1.00011 -0.10162 1.40814
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force_rgl> df(natom) 1.76947 -1.41776 1.91114
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preparo> THERMALIZATION PROCESS AT 342.58270640181615
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -103.13748514516053 1.6715167017992012 -104.80900184695973 3.7418374054389914E-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) -1.86410 -1.32562 -3.92481
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force_rgl> df(natom) 0.09055 -0.03265 -0.98760
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -103.1375545 -104.9081814 1.7706269 -103.1372041 1.7184 308.4777
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10.0000 -103.1368574 -104.8377528 1.7008955 -103.1372075 1.7184 309.6862
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15.0000 -103.1371851 -104.9540814 1.8168962 -103.1371995 1.7184 311.1398
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20.0000 -103.1373500 -104.9165707 1.7792208 -103.1372039 1.7184 309.7125
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25.0000 -103.1367085 -104.7963791 1.6596706 -103.1372077 1.7184 307.7751
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30.0000 -103.1373550 -105.0221078 1.8847527 -103.1371789 1.7184 310.3432
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35.0000 -103.1368670 -104.8565738 1.7197068 -103.1371884 1.7184 306.1894
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40.0000 -103.1372234 -104.8882611 1.7510376 -103.1372178 1.7184 309.5842
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45.0000 -103.1372159 -104.8318290 1.6946131 -103.1372315 1.7184 312.7646
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50.0000 -103.1369314 -104.6020526 1.4651212 -103.1372289 1.7184 308.0407
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55.0000 -106.3948315 -106.3948830 0.0000515 -106.2542155 1.4604 3.7066
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60.0000 -106.3956849 -106.3956906 0.0000057 -106.3954311 1.4487 0.0023
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65.0000 -106.3970408 -106.3971173 0.0000765 -106.3961140 1.4487 0.0045
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70.0000 -106.4035787 -106.4036032 0.0000245 -106.4006005 1.4483 0.0195
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75.0000 -106.4037646 -106.4037646 0.0000000 -106.4037411 1.4480 0.0005
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80.0000 -106.4037647 -106.4037647 0.0000000 -106.4037647 1.4480 0.0000
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80.000000000000000 QUENCHING END FOR TPAR<TMIN -106.40376471733209 6.5110713109274599E-010
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