Hello,
I just want to first say thank you for all the past help. I am running across an error that I can not see where my issue is. I am getting that I have a mismatch compute in variable forumala.
The code:
#Computations
compute cordnum all coord/atom cutoff 2.0
compute coordnum all reduce ave c_cordnum
compute eperatom all pe/atom
compute maxeng all reduce max c_eperatom
compute mineng all reduce min c_eperatom
compute distance all pair/local dist
compute mindist all reduce min c_distance
compute maxdist all reduce max c_distance
variable test1 equal “c_eperatom[1]”
variable test2 equal “c_eperatom[2]”
variable test3 equal “c_eperatom[3]”
variable test4 equal “c_eperatom[4]”
variable test5 equal “c_eperatom[5]”
variable test6 equal “c_eperatom[6]”
variable test7 equal “c_eperatom[7]”
variable test8 equal “c_eperatom[8]”
variable test9 equal “c_eperatom[9]”
variable test10 equal “c_eperatom[10]”
variable test11 equal “c_eperatom[11]”
variable test12 equal “c_eperatom[12]”
variable test13 equal “c_eperatom[13]”
variable dtest equal “c_distance[1]”
Minimize/Run Sim
reset_timestep 0
thermo 10
thermo_style custom step c_coordnum v_dtest v_test1 v_test2 v_test3 v_test4 v_test5 v_test6 v_test7 v_test8 v_test9 v_test10 v_test11 v_test12 v_test13
min_style cg
minimize 1e-25 1e-25 100 1000
I feel since pair/local will give a vector for the pair distances, I should be able to do a similar way of looking at the individual components like I do for the energy, but I keep getting an error that will not allow me to look a the individual pair distance value.
Thank you,
Philip Chrostoski
PhD Candidate
Department of Physics and Astronomy
Center for Nanoscience
University of Missouri - St. Louis
