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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11829 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-04-18 15:25:28 +00:00
parent c62e2a91c4
commit f461504c93
60 changed files with 185 additions and 372 deletions
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3
src/USER-REAXC/fix_qeq_reax.cpp
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@ -608,7 +608,7 @@ int FixQEqReax::CG( double *b, double *x )
{
int i, j, imax;
double tmp, alpha, beta, b_norm;
double sig_old, sig_new, sig0;
double sig_old, sig_new;
imax = 200;
@ -622,7 +622,6 @@ int FixQEqReax::CG( double *b, double *x )
b_norm = parallel_norm( b, n );
sig_new = parallel_dot( r, d, n );
sig0 = sig_new;
for( i = 1; i < imax && sqrt(sig_new) / b_norm > tolerance; ++i ) {
comm->forward_comm_fix(this); //Dist_vector( d );