Commit a368f4ee authored by Donatas Surblys's avatar Donatas Surblys
Browse files

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

parent cbeba2fa

src/USER-OMP/dihedral_charmm_omp.cpp

+1 −1
Original line number Diff line number Diff line
@@ -64,7 +64,7 @@ void DihedralCharmmOMP::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/dihedral_class2_omp.cpp

+1 −1
Original line number Diff line number Diff line
@@ -58,7 +58,7 @@ void DihedralClass2OMP::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/dihedral_cosine_shift_exp_omp.cpp

+1 −1
Original line number Diff line number Diff line
@@ -58,7 +58,7 @@ void DihedralCosineShiftExpOMP::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/dihedral_fourier_omp.cpp

+1 −1
Original line number Diff line number Diff line
@@ -57,7 +57,7 @@ void DihedralFourierOMP::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/dihedral_harmonic_omp.cpp

+1 −1
Original line number Diff line number Diff line
@@ -58,7 +58,7 @@ void DihedralHarmonicOMP::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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