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_93.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 = 93 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: 93 9300
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main_MD> Size of nv and nvoiz: 93 9300
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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 = 93
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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> 0.15700122195148547 6.5855049506501215E-002 -6.5085707886741867E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31351261545548498 0.33625768309568183 0.30279226166067563 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8346534378327240E-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) -0.58918 -0.90740 -0.25700
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force_rgl> df(natom) 1.30206 0.14446 -0.20127
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preparo> THERMALIZATION PROCESS AT 292.89870026250924
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -238.79323114234126 3.6211433030958613 -242.41437444543712 3.6435360061965751E-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) -1.16474 2.37133 0.00119
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force_rgl> df(natom) -0.28588 0.06484 -0.08052
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -238.7913519 -241.8746411 3.0832892 -238.7916575 1.7323 254.6808
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10.0000 -238.7926308 -242.2564530 3.4638222 -238.7915835 1.7323 253.7900
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15.0000 -238.7918126 -242.2842859 3.4924733 -238.7916055 1.7323 253.7751
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20.0000 -238.7904767 -241.6915043 2.9010276 -238.7916617 1.7323 254.3790
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25.0000 -238.7920068 -241.9367092 3.1447025 -238.7917331 1.7323 254.7823
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30.0000 -238.7906436 -241.6655228 2.8748792 -238.7917671 1.7323 254.0460
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35.0000 -238.7921408 -241.8932515 3.1011108 -238.7917407 1.7323 255.3517
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40.0000 -238.7904901 -241.6423230 2.8518329 -238.7916512 1.7323 253.3673
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45.0000 -238.7914611 -241.8051428 3.0136816 -238.7916515 1.7323 254.1163
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50.0000 -238.7923115 -242.2171591 3.4248476 -238.7917425 1.7323 254.7952
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55.0000 -245.0062917 -245.0062917 0.0000000 -244.9449747 1.4325 2.4047
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60.0000 -245.0062917 -245.0062917 0.0000000 -245.0062917 1.4295 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -245.00629174480383 2.5361661460294433E-017
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