80 lines
5.6 KiB
Plaintext
80 lines
5.6 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_94.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 = 94 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: 94 9400
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main_MD> Size of nv and nvoiz: 94 9400
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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 = 94
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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> 4.2675636515163262E-002 -1.8316426822488643E-002 6.3955241261786519E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30113198501092009 0.31754086143692350 0.29768437540532339 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6107208663410106E-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) 0.89760 0.15340 -1.20743
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force_rgl> df(natom) 0.15816 -0.30346 1.11522
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preparo> THERMALIZATION PROCESS AT 1128.7542075031633
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -208.48600778330194 13.860563647707972 -222.34657143100992 6.9861985360083448E-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) 0.70786 1.84761 3.26264
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force_rgl> df(natom) -0.29592 1.70166 0.78073
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -208.4872272 -223.8436280 15.3564007 -208.4836094 3.3287 1221.5291
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10.0000 -208.4805499 -222.2154862 13.7349363 -208.4832513 3.3287 1207.5473
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15.0000 -208.4867713 -224.2807974 15.7940260 -208.4831105 3.3287 1196.6339
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20.0000 -208.4836374 -223.5805669 15.0969295 -208.4831441 3.3287 1191.3686
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25.0000 -208.4908988 -225.3757551 16.8848563 -208.4838226 3.3287 1222.1688
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30.0000 -208.4818384 -223.5396657 15.0578273 -208.4832978 3.3287 1208.5204
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35.0000 -208.4821472 -222.4293824 13.9472352 -208.4832607 3.3287 1203.2771
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40.0000 -208.4866483 -222.5786431 14.0919948 -208.4829030 3.3287 1190.1918
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45.0000 -208.4814642 -222.3473586 13.8658943 -208.4835128 3.3287 1208.0919
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50.0000 -208.4777843 -222.4909361 14.0131519 -208.4829929 3.3287 1193.0980
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55.0000 -243.0904633 -243.1145160 0.0240527 -241.3751831 1.7377 22.5809
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60.0000 -243.4643109 -243.4733492 0.0090383 -243.2738624 1.6459 0.5920
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65.0000 -244.6086203 -244.6087705 0.0001502 -244.2975271 1.5963 1.6840
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70.0000 -244.6538883 -244.6550129 0.0011245 -244.6182226 1.5808 0.0766
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75.0000 -244.6791358 -244.6791811 0.0000453 -244.6722028 1.5782 0.0313
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80.0000 -244.6822542 -244.6827208 0.0004666 -244.6803806 1.5778 0.0050
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85.0000 -244.8020586 -244.8024942 0.0004356 -244.7404590 1.5749 0.1552
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90.0000 -244.8941010 -244.8952069 0.0011058 -244.8392104 1.5701 0.1271
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95.0000 -245.6334300 -245.6334868 0.0000568 -245.3272797 1.5465 1.1012
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100.0000 -245.6346965 -245.6347016 0.0000051 -245.6342627 1.5317 0.0016
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105.0000 -245.6349406 -245.6349427 0.0000021 -245.6348447 1.5317 0.0003
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110.0000 -245.6350123 -245.6350129 0.0000006 -245.6349840 1.5317 0.0001
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115.0000 -245.6350351 -245.6350353 0.0000002 -245.6350259 1.5317 0.0000
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120.0000 -245.6350432 -245.6350433 0.0000001 -245.6350399 1.5317 0.0000
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125.0000 -245.6350462 -245.6350463 0.0000000 -245.6350450 1.5317 0.0000
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125.00000000000001 QUENCHING END FOR TPAR<TMIN -245.63504623995803 2.3930919546968665E-006
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