Commit 7bd29691 authored by Donatas Surblys's avatar Donatas Surblys
Browse files

update USER-OMP to compute per-atom centroid virial for impropers when vflag=8

parent a368f4ee

src/USER-OMP/improper_class2_omp.cpp

+1 −1
Original line number Diff line number Diff line
@@ -58,7 +58,7 @@ void ImproperClass2OMP::compute(int eflag, int vflag) 
    loop_setup_thr(ifrom, ito, tid, inum, nthreads);

    ThrData *thr = fix->get_thr(tid);

    thr->timer(Timer::START);

    ev_setup_thr(eflag, vflag, nall, eatom, vatom, NULL, thr);

    ev_setup_thr(eflag, vflag, nall, eatom, vatom, cvatom, thr);



    if (inum > 0) {

      if (evflag) {

src/USER-OMP/improper_cossq_omp.cpp

+1 −1
Original line number Diff line number Diff line
@@ -58,7 +58,7 @@ void ImproperCossqOMP::compute(int eflag, int vflag) 
    loop_setup_thr(ifrom, ito, tid, inum, nthreads);

    ThrData *thr = fix->get_thr(tid);

    thr->timer(Timer::START);

    ev_setup_thr(eflag, vflag, nall, eatom, vatom, NULL, thr);

    ev_setup_thr(eflag, vflag, nall, eatom, vatom, cvatom, thr);



    if (inum > 0) {

      if (evflag) {

src/USER-OMP/improper_cvff_omp.cpp

+1 −1
Original line number Diff line number Diff line
@@ -58,7 +58,7 @@ void ImproperCvffOMP::compute(int eflag, int vflag) 
    loop_setup_thr(ifrom, ito, tid, inum, nthreads);

    ThrData *thr = fix->get_thr(tid);

    thr->timer(Timer::START);

    ev_setup_thr(eflag, vflag, nall, eatom, vatom, NULL, thr);

    ev_setup_thr(eflag, vflag, nall, eatom, vatom, cvatom, thr);



    if (inum > 0) {

      if (evflag) {

src/USER-OMP/improper_fourier_omp.cpp

+1 −1
Original line number Diff line number Diff line
@@ -58,7 +58,7 @@ void ImproperFourierOMP::compute(int eflag, int vflag) 
    loop_setup_thr(ifrom, ito, tid, inum, nthreads);

    ThrData *thr = fix->get_thr(tid);

    thr->timer(Timer::START);

    ev_setup_thr(eflag, vflag, nall, eatom, vatom, NULL, thr);

    ev_setup_thr(eflag, vflag, nall, eatom, vatom, cvatom, thr);



    if (inum > 0) {

      if (evflag) {

src/USER-OMP/improper_harmonic_omp.cpp

+1 −1
Original line number Diff line number Diff line
@@ -58,7 +58,7 @@ void ImproperHarmonicOMP::compute(int eflag, int vflag) 
    loop_setup_thr(ifrom, ito, tid, inum, nthreads);

    ThrData *thr = fix->get_thr(tid);

    thr->timer(Timer::START);

    ev_setup_thr(eflag, vflag, nall, eatom, vatom, NULL, thr);

    ev_setup_thr(eflag, vflag, nall, eatom, vatom, cvatom, thr);



    if (inum > 0) {

      if (evflag) {

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