Dear all,
I have simulating bending of a beam. But while printing the thermodynamic data (from thermo_style) in log file, I get coordinate positions which I dont intend to print. How to solve it?
I have pasted below some part of the input file and the data generated in the log file.
INPUT:
units metal
echo both
atom_style atomic
dimension 3
boundary m m m
read_data read_data_single_layer_seg
region fixd block 0 10 INF INF INF INF
region mobile block 10 390 INF INF INF INF
region fixd1 block 390 400 INF INF INF INF
region load block 190 210 INF INF INF INF
group fixd region fixd
group fixd1 region fixd1
group mobile region mobile
group load region load
timestep 0.002
pair_style eam/fs
pair_coeff * * Ni-Zr_Mendelev_2014.eam.fs Ni Zr
thermo 1000
thermo_style custom step temp pe ke etotal press pyy vol enthalpy
velocity mobile create 900.0 873847 rot yes mom yes dist gaussian
Energy minimization
minimize 1.0e-4 1.0e-3 1000 1000
LOG FILE:
fix 4 mobile nve
#compute csym all centro/atom fcc
#compute peratom all pe/atom
############# CNA analysis (id replace by mass for linex)
#dump CSP all cfg 2000 dump.Ni-Zr_NC_creep_dump@…6918…*.cfg mass type xs ys zs c_csym c_peratom fx fy fz
WARNING: More than one fix rigid (…/fix_rigid.cpp:649)
WARNING: More than one fix rigid (…/fix_rigid.cpp:649)
WARNING: One or more atoms are time integrated more than once (…/modify.cpp:266)
Memory usage per processor = 4.93542 Mbytes
Step Temp PotEng KinEng TotEng Press Pyy Volume Enthalpy
15006 899.95679 -366998.89 9692.1454 -357306.75 1628.379 4901.2837 1063193.2 -356226.17
30.2 -25.3856799413517 26.1390996104654 0.0540582360998068
30.4 -25.5854812533479 26.2830384276891 0.061090233469498
30.6 -26.1189886137052 26.3464834127899 0.0733022708961988
30.8 -26.0372899677084 26.7388807048352 0.0796583284991824
31 -25.6886442036187 26.7786441005101 0.0733394270454427
31.2 -25.5606912462861 26.7912335972593 0.0709794013096567
31.4 -26.0464550118211 26.5668990119548 0.0763275383220963
31.6 -25.6026249473102 26.7020291443969 0.0700123690247033
31.8 -25.6111618565517 26.7320663841941 0.0708014922358717
32 -25.5233829297224 27.0216065070815 0.0749289829748971
16000 1025.2046 -365382.17 11041.01 -354341.16 -60.630345 70.79455 1079921.1 -354382.02
32.2 -25.5417581168821 26.9416524367912 0.0736692448547506
32.4 -25.5667711350325 26.9777014586097 0.0749184097556413
32.6 -25.7421346703992 27.1179363831752 0.0813747043557442
32.8 -25.5256020486797 27.1023343318515 0.0766258540717859
33 -25.6877247812562 27.4131063328966 0.086300006840957
33.2 -25.7431705690323 27.3298739009658 0.0857315669295264
33.4 -25.4533290680253 27.4938718842618 0.0831571474471564
33.6 -25.4689908245288 27.6917891970365 0.0875264000473501
33.8 -25.4526925724883 27.6382846640066 0.0860984230400524
34 -25.7244827267186 27.7354526121162 0.0936463122290974
17000 996.98004 -365866.88 10737.044 -355129.84 437.03658 302.69455 1099450.1 -354829.93
34.2 -25.6011907853889 27.9747197355045 0.0960188521389304
34.4 -25.3818799549485 27.8142053804892 0.0882486516938212
34.6 -25.5843293334393 27.8419766339671 0.0929583458518072
34.8 -25.5019518375379 28.1695920180767 0.0979752526317691
35 -25.4634401255039 28.1356474828394 0.0964929929334734
35.2 -25.6753934775529 28.1976340574043 0.102097066126132
35.4 -25.22745712237 28.2686159517772 0.0943855929765618
35.6 -25.252938613809 28.3342835523489 0.0962502579393752
35.8 -25.3096438747214 28.3770825987936 0.0982858481080178
36 -25.4395294979594 28.3898704376391 0.101204562930091
18000 984.53893 -365994.17 10603.058 -355391.11 807.63445 202.06487 1109627 -354831.77