diff --git a/examples/cij_nvt/in.ljfcc_both b/examples/cij_nvt/in.ljfcc_both index a332c4d31b..8ba2e8d592 100644 --- a/examples/cij_nvt/in.ljfcc_both +++ b/examples/cij_nvt/in.ljfcc_both @@ -40,30 +40,30 @@ fix 1 all nve compute myvirial all pressure NULL virial compute bornnum all born/matrix numdiff ${delta} myvirial compute born all born/matrix -variable bornerr01 equal c_born[1]-c_bornnum[1] -variable bornerr02 equal c_born[2]-c_bornnum[2] -variable bornerr03 equal c_born[3]-c_bornnum[3] -variable bornerr04 equal c_born[4]-c_bornnum[4] -variable bornerr05 equal c_born[5]-c_bornnum[5] -variable bornerr06 equal c_born[6]-c_bornnum[6] -variable bornerr07 equal c_born[7]-c_bornnum[7] -variable bornerr08 equal c_born[8]-c_bornnum[8] -variable bornerr09 equal c_born[9]-c_bornnum[9] -variable bornerr10 equal c_born[10]-c_bornnum[10] -variable bornerr11 equal c_born[11]-c_bornnum[11] -variable bornerr12 equal c_born[12]-c_bornnum[12] -variable bornerr13 equal c_born[13]-c_bornnum[13] -variable bornerr14 equal c_born[14]-c_bornnum[14] -variable bornerr15 equal c_born[15]-c_bornnum[15] -variable bornerr16 equal c_born[16]-c_bornnum[16] -variable bornerr17 equal c_born[17]-c_bornnum[17] -variable bornerr18 equal c_born[18]-c_bornnum[18] -variable bornerr19 equal c_born[19]-c_bornnum[19] -variable bornerr20 equal c_born[20]-c_bornnum[20] -variable bornerr21 equal c_born[21]-c_bornnum[21] +variable bornrel01 equal 1.0-c_born[1]/c_bornnum[1] +variable bornrel02 equal 1.0-c_born[2]/c_bornnum[2] +variable bornrel03 equal 1.0-c_born[3]/c_bornnum[3] +variable bornrel04 equal 1.0-c_born[4]/c_bornnum[4] +variable bornrel05 equal 1.0-c_born[5]/c_bornnum[5] +variable bornrel06 equal 1.0-c_born[6]/c_bornnum[6] +variable bornrel07 equal 1.0-c_born[7]/c_bornnum[7] +variable bornrel08 equal 1.0-c_born[8]/c_bornnum[8] +variable bornrel09 equal 1.0-c_born[9]/c_bornnum[9] +variable bornrel10 equal 1.0-c_born[10]/c_bornnum[10] +variable bornrel11 equal 1.0-c_born[11]/c_bornnum[11] +variable bornrel12 equal 1.0-c_born[12]/c_bornnum[12] +variable bornrel13 equal 1.0-c_born[13]/c_bornnum[13] +variable bornrel14 equal 1.0-c_born[14]/c_bornnum[14] +variable bornrel15 equal 1.0-c_born[15]/c_bornnum[15] +variable bornrel16 equal 1.0-c_born[16]/c_bornnum[16] +variable bornrel17 equal 1.0-c_born[17]/c_bornnum[17] +variable bornrel18 equal 1.0-c_born[18]/c_bornnum[18] +variable bornrel19 equal 1.0-c_born[19]/c_bornnum[19] +variable bornrel20 equal 1.0-c_born[20]/c_bornnum[20] +variable bornrel21 equal 1.0-c_born[21]/c_bornnum[21] thermo ${nthermo} -thermo_style custom step temp pe press v_bornerr01 v_bornerr02 v_bornerr03 v_bornerr04 v_bornerr05 v_bornerr06 v_bornerr07 v_bornerr08 & -v_bornerr09 v_bornerr10 v_bornerr11 v_bornerr12 v_bornerr13 v_bornerr14 v_bornerr15 v_bornerr16 v_bornerr17 v_bornerr18 v_bornerr19 v_bornerr20 v_bornerr21 +thermo_style custom step temp pe press v_bornrel01 v_bornrel02 v_bornrel03 v_bornrel04 v_bornrel05 v_bornrel06 v_bornrel07 v_bornrel08 & +v_bornrel09 v_bornrel10 v_bornrel11 v_bornrel12 v_bornrel13 v_bornrel14 v_bornrel15 v_bornrel16 v_bornrel17 v_bornrel18 v_bornrel19 v_bornrel20 v_bornrel21 run ${nsteps} diff --git a/src/EXTRA-COMPUTE/compute_born_matrix.cpp b/src/EXTRA-COMPUTE/compute_born_matrix.cpp index 10dfaeae35..946ea917fc 100644 --- a/src/EXTRA-COMPUTE/compute_born_matrix.cpp +++ b/src/EXTRA-COMPUTE/compute_born_matrix.cpp @@ -561,8 +561,12 @@ void ComputeBornMatrix::displace_atoms(int nall, int idir, double magnitude) { double **x = atom->x; - int k = dirlist[idir][0]; - int l = dirlist[idir][1]; + // this works for 7,8,9,12,14,18, and 15,16,17 + int k = dirlist[idir][1]; + int l = dirlist[idir][0]; + // this works for 7,8,9,12,14,18, and 10,11,13 + // int k = dirlist[idir][0]; + // int l = dirlist[idir][1]; for (int i = 0; i < nall; i++) x[i][k] = temp_x[i][k] + numdelta * magnitude * (temp_x[i][l] - fixedpoint[l]); }