72 lines
4.9 KiB
Plaintext
72 lines
4.9 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_83.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 = 83 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: 83 8300
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main_MD> Size of nv and nvoiz: 83 8300
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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 = 83
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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> 1.9556073040372962E-002 3.9055096021920155E-004 6.5658820920251382E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27753803903519020 0.30936578311036955 0.31882997957987230 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.4939009863625735E-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) 2.69680 3.66480 -3.60931
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force_rgl> df(natom) 2.91552 0.04110 -0.48352
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preparo> THERMALIZATION PROCESS AT 1055.4268550936763
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -187.74099822019815 11.000610503114414 -198.74160872331257 6.3400517867383786E-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) 1.58689 2.22522 1.90331
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force_rgl> df(natom) -2.80061 0.47403 -1.01195
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -187.7447193 -198.1320016 10.3872824 -187.7458365 3.0011 1026.5382
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10.0000 -187.7418001 -198.3119874 10.5701873 -187.7460432 3.0011 1046.7106
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15.0000 -187.7435072 -197.8426708 10.0991636 -187.7459753 3.0011 1029.1424
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20.0000 -187.7512459 -199.3130573 11.5618113 -187.7458553 3.0011 1023.7237
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25.0000 -187.7521551 -199.5515801 11.7994250 -187.7459352 3.0011 1035.3364
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30.0000 -187.7446377 -198.8816252 11.1369875 -187.7459619 3.0011 1013.9855
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35.0000 -187.7443509 -198.0350271 10.2906762 -187.7456809 3.0011 1022.2613
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40.0000 -187.7451661 -198.4536974 10.7085313 -187.7459597 3.0011 1044.9339
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45.0000 -187.7418138 -199.8227573 12.0809435 -187.7459816 3.0011 1041.1156
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50.0000 -187.7465381 -199.3547378 11.6081997 -187.7454437 3.0011 1028.2637
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55.0000 -214.2525932 -214.2730067 0.0204136 -213.0827899 1.6695 17.8719
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60.0000 -214.4632487 -214.4658263 0.0025776 -214.3840908 1.6011 0.3456
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65.0000 -214.5388568 -214.5390028 0.0001460 -214.5085142 1.5946 0.1351
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70.0000 -214.5414938 -214.5415010 0.0000072 -214.5407973 1.5929 0.0039
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75.0000 -214.5512011 -214.5601565 0.0089554 -214.5421702 1.5928 0.0436
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80.0000 -214.5716919 -214.5716920 0.0000001 -214.5707822 1.5913 0.0184
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85.0000 -214.5716941 -214.5716941 0.0000000 -214.5716935 1.5913 0.0000
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85.000000000000000 QUENCHING END FOR TPAR<TMIN -214.57169413443299 4.8411909077495558E-007
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