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> -1.8654262265989256E-002 -4.0937866785814875E-002 -8.5983939859792854E-003 initial drift of cluster / NP1 for coalescence
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init> 0.32410599883613972 0.31642251710354607 0.29680981695958625 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9709588800960725E-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) -0.21500 -2.72799 -0.09693
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force_rgl> df(natom) 0.58424 -0.02187 -1.56403
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preparo> THERMALIZATION PROCESS AT 339.35689453258425
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -95.499871063168555 1.2417020852112566 -96.741573148379814 3.7275400042610521E-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) -3.15359 -2.15090 -4.13194
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force_rgl> df(natom) 3.43678 2.29193 1.21956
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -95.4998059 -96.7616151 1.2618091 -95.5010539 1.6999 305.6692
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10.0000 -95.5007658 -96.8331553 1.3323894 -95.5010837 1.6999 311.6288
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15.0000 -95.5011228 -96.9540788 1.4529560 -95.5010074 1.6999 307.1149
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20.0000 -95.5002495 -96.9655080 1.4652585 -95.5010195 1.6999 306.2336
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25.0000 -95.5006237 -96.8833648 1.3827411 -95.5011523 1.6999 311.2186
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30.0000 -95.5008665 -96.9420431 1.4411766 -95.5010906 1.6999 311.5795
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35.0000 -95.5006942 -96.9775635 1.4768693 -95.5011327 1.6999 308.9162
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40.0000 -95.5009550 -96.9731676 1.4722125 -95.5010707 1.6999 305.3178
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45.0000 -95.5015798 -97.0973861 1.5958063 -95.5010365 1.6999 300.9521
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50.0000 -95.5015495 -97.2162140 1.7146645 -95.5011667 1.6999 310.5733
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55.0000 -98.6577219 -98.6577227 0.0000009 -98.6262741 1.4281 3.0401
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60.0000 -98.6577275 -98.6577275 0.0000000 -98.6577260 1.4254 0.0000
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65.0000 -98.6577278 -98.6577278 0.0000000 -98.6577277 1.4254 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -98.657727792893610 2.4629226324828788E-007
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