consistent formatting: adjust cases of "dangling else", add curly braces
This commit is contained in:
@ -195,8 +195,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,1,1> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,1,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
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} else {
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else{
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,1,0> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,1,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
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Kokkos::parallel_for(nlocal,post_functor);
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}
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}
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@ -204,8 +203,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,0,1> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,0,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
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} else {
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else {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,0,0> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,0,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
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Kokkos::parallel_for(nlocal,post_functor);
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}
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}
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@ -214,8 +212,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,1,1> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,1,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
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} else {
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else {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,1,0> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,1,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
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Kokkos::parallel_for(nlocal,post_functor);
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}
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}
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@ -223,8 +220,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,0,1> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,0,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
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} else {
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else{
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,0,0> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,0,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
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Kokkos::parallel_for(nlocal,post_functor);
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}
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}
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@ -234,8 +230,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,1,1> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,1,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
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} else {
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else {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,1,0> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,1,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
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Kokkos::parallel_for(nlocal,post_functor);
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}
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}
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@ -243,8 +238,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,0,1> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,0,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
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} else {
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else {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,0,0> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,0,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
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Kokkos::parallel_for(nlocal,post_functor);
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}
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}
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@ -253,8 +247,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,1,1> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,1,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
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} else {
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else {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,1,0> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,1,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
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Kokkos::parallel_for(nlocal,post_functor);
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}
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}
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@ -262,8 +255,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,0,1> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,0,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
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} else {
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else {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,0,0> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,0,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
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Kokkos::parallel_for(nlocal,post_functor);
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}
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}
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@ -274,8 +266,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,1,1> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,1,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
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} else {
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else {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,1,0> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,1,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
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Kokkos::parallel_for(nlocal,post_functor);
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}
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}
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@ -283,8 +274,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,0,1> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,0,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
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} else {
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else {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,0,0> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,0,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
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Kokkos::parallel_for(nlocal,post_functor);
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}
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}
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@ -293,8 +283,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,1,1> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,1,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
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} else {
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else {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,1,0> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,1,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
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Kokkos::parallel_for(nlocal,post_functor);
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}
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}
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@ -302,8 +291,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,0,1> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,0,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
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} else {
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else {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,0,0> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,0,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
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Kokkos::parallel_for(nlocal,post_functor);
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}
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}
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@ -313,8 +301,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,1,1> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,1,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
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} else {
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else {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,1,0> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,1,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
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Kokkos::parallel_for(nlocal,post_functor);
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}
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}
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@ -322,8 +309,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,0,1> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,0,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
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} else {
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else {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,0,0> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,0,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
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Kokkos::parallel_for(nlocal,post_functor);
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}
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}
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@ -332,8 +318,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,1,1> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,1,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
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} else {
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else {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,1,0> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,1,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
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Kokkos::parallel_for(nlocal,post_functor);
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}
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}
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@ -341,8 +326,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,0,1> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,0,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
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} else {
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else {
|
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,0,0> post_functor(this);
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FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,0,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
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Kokkos::parallel_for(nlocal,post_functor);
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}
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}
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@ -354,8 +338,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
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if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,1,1> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,1,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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}
|
} else {
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else {
|
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FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,1,0> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,1,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
|
Kokkos::parallel_for(nlocal,post_functor);
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}
|
}
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@ -363,8 +346,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
|
if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,0,1> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,0,1> post_functor(this);
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Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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||||||
}
|
} else {
|
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else {
|
|
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FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,0,0> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,0,0> post_functor(this);
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Kokkos::parallel_for(nlocal,post_functor);
|
Kokkos::parallel_for(nlocal,post_functor);
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||||||
}
|
}
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@ -373,8 +355,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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if (zeroflag) {
|
if (zeroflag) {
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FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,1,1> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,1,1> post_functor(this);
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||||||
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
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||||||
}
|
} else {
|
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else {
|
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,1,0> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,1,0> post_functor(this);
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||||||
Kokkos::parallel_for(nlocal,post_functor);
|
Kokkos::parallel_for(nlocal,post_functor);
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||||||
}
|
}
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@ -382,8 +363,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
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|||||||
if (zeroflag) {
|
if (zeroflag) {
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,0,1> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,0,1> post_functor(this);
|
||||||
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,0,0> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,0,0> post_functor(this);
|
||||||
Kokkos::parallel_for(nlocal,post_functor);
|
Kokkos::parallel_for(nlocal,post_functor);
|
||||||
}
|
}
|
||||||
@ -393,8 +373,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
|
|||||||
if (zeroflag) {
|
if (zeroflag) {
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,1,1> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,1,1> post_functor(this);
|
||||||
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,1,0> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,1,0> post_functor(this);
|
||||||
Kokkos::parallel_for(nlocal,post_functor);
|
Kokkos::parallel_for(nlocal,post_functor);
|
||||||
}
|
}
|
||||||
@ -402,8 +381,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
|
|||||||
if (zeroflag) {
|
if (zeroflag) {
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,0,1> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,0,1> post_functor(this);
|
||||||
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,0,0> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,0,0> post_functor(this);
|
||||||
Kokkos::parallel_for(nlocal,post_functor);
|
Kokkos::parallel_for(nlocal,post_functor);
|
||||||
}
|
}
|
||||||
@ -412,8 +390,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
|
|||||||
if (zeroflag) {
|
if (zeroflag) {
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,1,1> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,1,1> post_functor(this);
|
||||||
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,1,0> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,1,0> post_functor(this);
|
||||||
Kokkos::parallel_for(nlocal,post_functor);
|
Kokkos::parallel_for(nlocal,post_functor);
|
||||||
}
|
}
|
||||||
@ -421,8 +398,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
|
|||||||
if (zeroflag) {
|
if (zeroflag) {
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,0,1> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,0,1> post_functor(this);
|
||||||
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,0,0> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,0,0> post_functor(this);
|
||||||
Kokkos::parallel_for(nlocal,post_functor);
|
Kokkos::parallel_for(nlocal,post_functor);
|
||||||
}
|
}
|
||||||
@ -433,8 +409,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
|
|||||||
if (zeroflag) {
|
if (zeroflag) {
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,1,1> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,1,1> post_functor(this);
|
||||||
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,1,0> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,1,0> post_functor(this);
|
||||||
Kokkos::parallel_for(nlocal,post_functor);
|
Kokkos::parallel_for(nlocal,post_functor);
|
||||||
}
|
}
|
||||||
@ -442,8 +417,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
|
|||||||
if (zeroflag) {
|
if (zeroflag) {
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,0,1> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,0,1> post_functor(this);
|
||||||
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,0,0> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,0,0> post_functor(this);
|
||||||
Kokkos::parallel_for(nlocal,post_functor);
|
Kokkos::parallel_for(nlocal,post_functor);
|
||||||
}
|
}
|
||||||
@ -452,8 +426,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
|
|||||||
if (zeroflag) {
|
if (zeroflag) {
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,1,1> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,1,1> post_functor(this);
|
||||||
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,1,0> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,1,0> post_functor(this);
|
||||||
Kokkos::parallel_for(nlocal,post_functor);
|
Kokkos::parallel_for(nlocal,post_functor);
|
||||||
}
|
}
|
||||||
@ -461,8 +434,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
|
|||||||
if (zeroflag) {
|
if (zeroflag) {
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,0,1> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,0,1> post_functor(this);
|
||||||
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,0,0> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,0,0> post_functor(this);
|
||||||
Kokkos::parallel_for(nlocal,post_functor);
|
Kokkos::parallel_for(nlocal,post_functor);
|
||||||
}
|
}
|
||||||
@ -472,8 +444,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
|
|||||||
if (zeroflag) {
|
if (zeroflag) {
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,1,1> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,1,1> post_functor(this);
|
||||||
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,1,0> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,1,0> post_functor(this);
|
||||||
Kokkos::parallel_for(nlocal,post_functor);
|
Kokkos::parallel_for(nlocal,post_functor);
|
||||||
}
|
}
|
||||||
@ -481,8 +452,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
|
|||||||
if (zeroflag) {
|
if (zeroflag) {
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,0,1> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,0,1> post_functor(this);
|
||||||
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,0,0> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,0,0> post_functor(this);
|
||||||
Kokkos::parallel_for(nlocal,post_functor);
|
Kokkos::parallel_for(nlocal,post_functor);
|
||||||
}
|
}
|
||||||
@ -491,8 +461,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
|
|||||||
if (zeroflag) {
|
if (zeroflag) {
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,1,1> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,1,1> post_functor(this);
|
||||||
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,1,0> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,1,0> post_functor(this);
|
||||||
Kokkos::parallel_for(nlocal,post_functor);
|
Kokkos::parallel_for(nlocal,post_functor);
|
||||||
}
|
}
|
||||||
@ -500,8 +469,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
|
|||||||
if (zeroflag) {
|
if (zeroflag) {
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,0,1> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,0,1> post_functor(this);
|
||||||
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,0,0> post_functor(this);
|
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,0,0> post_functor(this);
|
||||||
Kokkos::parallel_for(nlocal,post_functor);
|
Kokkos::parallel_for(nlocal,post_functor);
|
||||||
}
|
}
|
||||||
|
|||||||
@ -530,9 +530,7 @@ int PairReaxCKokkos<DeviceType>::Init_Lookup_Tables()
|
|||||||
Natural_Cubic_Spline( &h[1], &fCEclmb[1],
|
Natural_Cubic_Spline( &h[1], &fCEclmb[1],
|
||||||
&(LR[i][j].CEclmb[1]), control->tabulate+1,
|
&(LR[i][j].CEclmb[1]), control->tabulate+1,
|
||||||
world );
|
world );
|
||||||
}// else{
|
}
|
||||||
// LR[i][j].n = 0;
|
|
||||||
//}//
|
|
||||||
}
|
}
|
||||||
free(h);
|
free(h);
|
||||||
free(fh);
|
free(fh);
|
||||||
@ -622,7 +620,7 @@ void PairReaxCKokkos<DeviceType>::LR_vdW_Coulomb( int i, int j, double r_ij, LR_
|
|||||||
lr->CEvd = dTap * twbp->D * (exp1 - 2.0 * exp2) -
|
lr->CEvd = dTap * twbp->D * (exp1 - 2.0 * exp2) -
|
||||||
Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13;
|
Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13;
|
||||||
}
|
}
|
||||||
else{ // no shielding
|
else { // no shielding
|
||||||
exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
|
exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
|
||||||
exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
|
exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
|
||||||
|
|
||||||
|
|||||||
@ -274,13 +274,12 @@ void PairAWPMDCut::compute(int eflag, int vflag)
|
|||||||
int i = ilist[ii];
|
int i = ilist[ii];
|
||||||
if(gmap[i]<0) // this particle was filtered out
|
if(gmap[i]<0) // this particle was filtered out
|
||||||
continue;
|
continue;
|
||||||
if(spin[i]==0){ // this is an ion, copying forces
|
if (spin[i]==0) { // this is an ion, copying forces
|
||||||
int ion=gmap[i];
|
int ion=gmap[i];
|
||||||
f[i][0]=fi[ion][0];
|
f[i][0]=fi[ion][0];
|
||||||
f[i][0]=fi[ion][1];
|
f[i][0]=fi[ion][1];
|
||||||
f[i][0]=fi[ion][2];
|
f[i][0]=fi[ion][2];
|
||||||
}
|
} else { // electron
|
||||||
else { // electron
|
|
||||||
int iel=gmap[i];
|
int iel=gmap[i];
|
||||||
int s=spin[i] >0 ? 0 : 1;
|
int s=spin[i] >0 ? 0 : 1;
|
||||||
wpmd->get_wp_force(s,iel,(Vector_3 *)f[i],(Vector_3 *)(atom->vforce+3*i),atom->erforce+i,atom->ervelforce+i,(Vector_2 *)(atom->csforce+2*i));
|
wpmd->get_wp_force(s,iel,(Vector_3 *)f[i],(Vector_3 *)(atom->vforce+3*i),atom->erforce+i,atom->ervelforce+i,(Vector_2 *)(atom->csforce+2*i));
|
||||||
@ -304,12 +303,11 @@ void PairAWPMDCut::compute(int eflag, int vflag)
|
|||||||
if (eflag_atom) {
|
if (eflag_atom) {
|
||||||
// transfer per-atom energies here
|
// transfer per-atom energies here
|
||||||
for (int i = 0; i < ntot; i++) {
|
for (int i = 0; i < ntot; i++) {
|
||||||
if(gmap[i]<0) // this particle was filtered out
|
if (gmap[i]<0) // this particle was filtered out
|
||||||
continue;
|
continue;
|
||||||
if(spin[i]==0){
|
if (spin[i]==0) {
|
||||||
eatom[i]=wpmd->Eiep[gmap[i]]+wpmd->Eiip[gmap[i]];
|
eatom[i]=wpmd->Eiep[gmap[i]]+wpmd->Eiip[gmap[i]];
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
int s=spin[i] >0 ? 0 : 1;
|
int s=spin[i] >0 ? 0 : 1;
|
||||||
eatom[i]=wpmd->Eep[s][gmap[i]]+wpmd->Eeip[s][gmap[i]]+wpmd->Eeep[s][gmap[i]]+wpmd->Ewp[s][gmap[i]];
|
eatom[i]=wpmd->Eep[s][gmap[i]]+wpmd->Eeip[s][gmap[i]]+wpmd->Eeep[s][gmap[i]]+wpmd->Ewp[s][gmap[i]];
|
||||||
}
|
}
|
||||||
@ -474,9 +472,9 @@ void PairAWPMDCut::coeff(int narg, char **arg)
|
|||||||
if(cut_global<0)
|
if(cut_global<0)
|
||||||
cut_global=half_box_length;
|
cut_global=half_box_length;
|
||||||
|
|
||||||
if (!allocated)
|
if (!allocated) {
|
||||||
allocate();
|
allocate();
|
||||||
else{
|
} else {
|
||||||
int i,j;
|
int i,j;
|
||||||
for (i = 1; i <= atom->ntypes; i++)
|
for (i = 1; i <= atom->ntypes; i++)
|
||||||
for (j = i; j <= atom->ntypes; j++)
|
for (j = i; j <= atom->ntypes; j++)
|
||||||
|
|||||||
@ -1017,9 +1017,9 @@ void FixLbFluid::peskin_interpolation(int i)
|
|||||||
for(ii=-1; ii<3; ii++){
|
for(ii=-1; ii<3; ii++){
|
||||||
rsq=(-dx1+ii)*(-dx1+ii);
|
rsq=(-dx1+ii)*(-dx1+ii);
|
||||||
|
|
||||||
if(rsq>=4)
|
if(rsq>=4) {
|
||||||
weightx=0.0;
|
weightx=0.0;
|
||||||
else{
|
} else {
|
||||||
r=sqrt(rsq);
|
r=sqrt(rsq);
|
||||||
if(rsq>1){
|
if(rsq>1){
|
||||||
weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
||||||
@ -1029,9 +1029,9 @@ void FixLbFluid::peskin_interpolation(int i)
|
|||||||
}
|
}
|
||||||
for(jj=-1; jj<3; jj++){
|
for(jj=-1; jj<3; jj++){
|
||||||
rsq=(-dy1+jj)*(-dy1+jj);
|
rsq=(-dy1+jj)*(-dy1+jj);
|
||||||
if(rsq>=4)
|
if(rsq>=4) {
|
||||||
weighty=0.0;
|
weighty=0.0;
|
||||||
else{
|
} else {
|
||||||
r=sqrt(rsq);
|
r=sqrt(rsq);
|
||||||
if(rsq>1){
|
if(rsq>1){
|
||||||
weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
||||||
@ -1041,9 +1041,9 @@ void FixLbFluid::peskin_interpolation(int i)
|
|||||||
}
|
}
|
||||||
for(kk=-1; kk<3; kk++){
|
for(kk=-1; kk<3; kk++){
|
||||||
rsq=(-dz1+kk)*(-dz1+kk);
|
rsq=(-dz1+kk)*(-dz1+kk);
|
||||||
if(rsq>=4)
|
if(rsq>=4) {
|
||||||
weightz=0.0;
|
weightz=0.0;
|
||||||
else{
|
} else {
|
||||||
r=sqrt(rsq);
|
r=sqrt(rsq);
|
||||||
if(rsq>1){
|
if(rsq>1){
|
||||||
weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
||||||
@ -1090,8 +1090,7 @@ require more frequent neighborlist rebuilds");
|
|||||||
massone = massone/dm_lb;
|
massone = massone/dm_lb;
|
||||||
|
|
||||||
gammavalue = 2.0*(mnode*massone)*dtoverdtcollision/(mnode+massone);
|
gammavalue = 2.0*(mnode*massone)*dtoverdtcollision/(mnode+massone);
|
||||||
}
|
} else {
|
||||||
else{
|
|
||||||
gammavalue = Gamma[type[i]];
|
gammavalue = Gamma[type[i]];
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -2836,8 +2835,7 @@ void FixLbFluid::update_full15(void)
|
|||||||
}
|
}
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
}
|
} else {
|
||||||
else{
|
|
||||||
update_periodic(1,subNbx-1,1,subNby-1,subNbz-2,subNbz-1);
|
update_periodic(1,subNbx-1,1,subNby-1,subNbz-2,subNbz-1);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
@ -2866,8 +2864,7 @@ void FixLbFluid::update_full15(void)
|
|||||||
if(typeLB == 1){
|
if(typeLB == 1){
|
||||||
fnew[i][j][k][5]=fnew[i][j][k-1][6];
|
fnew[i][j][k][5]=fnew[i][j][k-1][6];
|
||||||
tmp1=fnew[i][j][k-1][11]+fnew[i][j][k-1][12]+fnew[i][j][k-1][13]+fnew[i][j][k-1][14];
|
tmp1=fnew[i][j][k-1][11]+fnew[i][j][k-1][12]+fnew[i][j][k-1][13]+fnew[i][j][k-1][14];
|
||||||
}
|
} else {
|
||||||
else{
|
|
||||||
fnew[i][j][k][5]=fnew[i][j][k-1][6] + (0.5-Dcoeff*(tau+0.5))*feqn[i][j][k+1][5];
|
fnew[i][j][k][5]=fnew[i][j][k-1][6] + (0.5-Dcoeff*(tau+0.5))*feqn[i][j][k+1][5];
|
||||||
tmp1=fnew[i][j][k-1][11]+fnew[i][j][k-1][12]+fnew[i][j][k-1][13]+fnew[i][j][k-1][14] +
|
tmp1=fnew[i][j][k-1][11]+fnew[i][j][k-1][12]+fnew[i][j][k-1][13]+fnew[i][j][k-1][14] +
|
||||||
(0.5-Dcoeff*(tau+0.5))*(feqn[i-1][j-1][k+1][7] + feqn[i+1][j-1][k+1][8] +
|
(0.5-Dcoeff*(tau+0.5))*(feqn[i-1][j-1][k+1][7] + feqn[i+1][j-1][k+1][8] +
|
||||||
@ -2908,8 +2905,7 @@ void FixLbFluid::update_full15(void)
|
|||||||
if(typeLB == 1){
|
if(typeLB == 1){
|
||||||
fnew[i][j][k][6]=fnew[i][j][k+1][5];
|
fnew[i][j][k][6]=fnew[i][j][k+1][5];
|
||||||
tmp1=fnew[i][j][k+1][7]+fnew[i][j][k+1][8]+fnew[i][j][k+1][9]+fnew[i][j][k+1][10];
|
tmp1=fnew[i][j][k+1][7]+fnew[i][j][k+1][8]+fnew[i][j][k+1][9]+fnew[i][j][k+1][10];
|
||||||
}
|
} else {
|
||||||
else{
|
|
||||||
fnew[i][j][k][6]=fnew[i][j][k+1][5] + (0.5-Dcoeff*(tau+0.5))*feqn[i][j][k-1][6];
|
fnew[i][j][k][6]=fnew[i][j][k+1][5] + (0.5-Dcoeff*(tau+0.5))*feqn[i][j][k-1][6];
|
||||||
tmp1=fnew[i][j][k+1][7]+fnew[i][j][k+1][8]+fnew[i][j][k+1][9]+fnew[i][j][k+1][10] +
|
tmp1=fnew[i][j][k+1][7]+fnew[i][j][k+1][8]+fnew[i][j][k+1][9]+fnew[i][j][k+1][10] +
|
||||||
(0.5-Dcoeff*(tau+0.5))*(feqn[i-1][j-1][k-1][11] + feqn[i+1][j-1][k-1][12] +
|
(0.5-Dcoeff*(tau+0.5))*(feqn[i-1][j-1][k-1][11] + feqn[i+1][j-1][k-1][12] +
|
||||||
@ -2941,7 +2937,7 @@ void FixLbFluid::update_full15(void)
|
|||||||
//--------------------------------------------------------------------------
|
//--------------------------------------------------------------------------
|
||||||
// Periodic z boundary conditions.
|
// Periodic z boundary conditions.
|
||||||
//--------------------------------------------------------------------------
|
//--------------------------------------------------------------------------
|
||||||
}else {
|
} else {
|
||||||
|
|
||||||
for(i=0; i<numrequests; i++)
|
for(i=0; i<numrequests; i++)
|
||||||
requests[i]=MPI_REQUEST_NULL;
|
requests[i]=MPI_REQUEST_NULL;
|
||||||
@ -3193,8 +3189,7 @@ void FixLbFluid::update_full19(void)
|
|||||||
}
|
}
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
}
|
} else {
|
||||||
else{
|
|
||||||
update_periodic(1,subNbx-1,1,subNby-1,subNbz-2,subNbz-1);
|
update_periodic(1,subNbx-1,1,subNby-1,subNbz-2,subNbz-1);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
@ -3224,8 +3219,7 @@ void FixLbFluid::update_full19(void)
|
|||||||
if(typeLB == 1){
|
if(typeLB == 1){
|
||||||
fnew[i][j][k][5]=fnew[i][j][k-1][6];
|
fnew[i][j][k][5]=fnew[i][j][k-1][6];
|
||||||
tmp1=fnew[i][j][k-1][12]+fnew[i][j][k-1][14]+fnew[i][j][k-1][16]+fnew[i][j][k-1][18];
|
tmp1=fnew[i][j][k-1][12]+fnew[i][j][k-1][14]+fnew[i][j][k-1][16]+fnew[i][j][k-1][18];
|
||||||
}
|
} else {
|
||||||
else{
|
|
||||||
fnew[i][j][k][5]=fnew[i][j][k-1][6] + (0.5-Dcoeff*(tau+0.5))*feqn[i][j][k+1][5];
|
fnew[i][j][k][5]=fnew[i][j][k-1][6] + (0.5-Dcoeff*(tau+0.5))*feqn[i][j][k+1][5];
|
||||||
tmp1=fnew[i][j][k-1][12]+fnew[i][j][k-1][14]+fnew[i][j][k-1][16]+fnew[i][j][k-1][18] +
|
tmp1=fnew[i][j][k-1][12]+fnew[i][j][k-1][14]+fnew[i][j][k-1][16]+fnew[i][j][k-1][18] +
|
||||||
(0.5-Dcoeff*(tau+0.5))*(feqn[i-1][j][k+1][11] + feqn[i+1][j][k+1][13] +
|
(0.5-Dcoeff*(tau+0.5))*(feqn[i-1][j][k+1][11] + feqn[i+1][j][k+1][13] +
|
||||||
@ -3261,8 +3255,7 @@ void FixLbFluid::update_full19(void)
|
|||||||
if(typeLB == 1){
|
if(typeLB == 1){
|
||||||
fnew[i][j][k][6]=fnew[i][j][k+1][5];
|
fnew[i][j][k][6]=fnew[i][j][k+1][5];
|
||||||
tmp1=fnew[i][j][k+1][11]+fnew[i][j][k+1][13]+fnew[i][j][k+1][15]+fnew[i][j][k+1][17];
|
tmp1=fnew[i][j][k+1][11]+fnew[i][j][k+1][13]+fnew[i][j][k+1][15]+fnew[i][j][k+1][17];
|
||||||
}
|
} else {
|
||||||
else{
|
|
||||||
fnew[i][j][k][6]=fnew[i][j][k+1][5] + (0.5-Dcoeff*(tau+0.5))*feqn[i][j][k-1][6];
|
fnew[i][j][k][6]=fnew[i][j][k+1][5] + (0.5-Dcoeff*(tau+0.5))*feqn[i][j][k-1][6];
|
||||||
tmp1=fnew[i][j][k+1][11]+fnew[i][j][k+1][13]+fnew[i][j][k+1][15]+fnew[i][j][k+1][17] +
|
tmp1=fnew[i][j][k+1][11]+fnew[i][j][k+1][13]+fnew[i][j][k+1][15]+fnew[i][j][k+1][17] +
|
||||||
(0.5-Dcoeff*(tau+0.5))*(feqn[i-1][j][k-1][12] + feqn[i+1][j][k-1][14] +
|
(0.5-Dcoeff*(tau+0.5))*(feqn[i-1][j][k-1][12] + feqn[i+1][j][k-1][14] +
|
||||||
@ -3290,7 +3283,7 @@ void FixLbFluid::update_full19(void)
|
|||||||
//--------------------------------------------------------------------------
|
//--------------------------------------------------------------------------
|
||||||
// Periodic z boundary conditions.
|
// Periodic z boundary conditions.
|
||||||
//--------------------------------------------------------------------------
|
//--------------------------------------------------------------------------
|
||||||
}else {
|
} else {
|
||||||
|
|
||||||
for(i=0; i<numrequests; i++)
|
for(i=0; i<numrequests; i++)
|
||||||
requests[i]=MPI_REQUEST_NULL;
|
requests[i]=MPI_REQUEST_NULL;
|
||||||
|
|||||||
@ -387,9 +387,9 @@ int FixLbPC::unpack_exchange(int nlocal, double *buf)
|
|||||||
for(ii=-1; ii<3; ii++){
|
for(ii=-1; ii<3; ii++){
|
||||||
rsq=(-dx1+ii)*(-dx1+ii);
|
rsq=(-dx1+ii)*(-dx1+ii);
|
||||||
|
|
||||||
if(rsq>=4)
|
if(rsq>=4) {
|
||||||
weightx=0.0;
|
weightx=0.0;
|
||||||
else{
|
} else {
|
||||||
r=sqrt(rsq);
|
r=sqrt(rsq);
|
||||||
if(rsq>1){
|
if(rsq>1){
|
||||||
weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
||||||
@ -399,9 +399,9 @@ int FixLbPC::unpack_exchange(int nlocal, double *buf)
|
|||||||
}
|
}
|
||||||
for(jj=-1; jj<3; jj++){
|
for(jj=-1; jj<3; jj++){
|
||||||
rsq=(-dy1+jj)*(-dy1+jj);
|
rsq=(-dy1+jj)*(-dy1+jj);
|
||||||
if(rsq>=4)
|
if(rsq>=4) {
|
||||||
weighty=0.0;
|
weighty=0.0;
|
||||||
else{
|
} else {
|
||||||
r=sqrt(rsq);
|
r=sqrt(rsq);
|
||||||
if(rsq>1){
|
if(rsq>1){
|
||||||
weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
||||||
@ -411,9 +411,9 @@ int FixLbPC::unpack_exchange(int nlocal, double *buf)
|
|||||||
}
|
}
|
||||||
for(kk=-1; kk<3; kk++){
|
for(kk=-1; kk<3; kk++){
|
||||||
rsq=(-dz1+kk)*(-dz1+kk);
|
rsq=(-dz1+kk)*(-dz1+kk);
|
||||||
if(rsq>=4)
|
if(rsq>=4) {
|
||||||
weightz=0.0;
|
weightz=0.0;
|
||||||
else{
|
} else {
|
||||||
r=sqrt(rsq);
|
r=sqrt(rsq);
|
||||||
if(rsq>1){
|
if(rsq>1){
|
||||||
weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
||||||
|
|||||||
@ -328,7 +328,7 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
|
|||||||
MPI_Allreduce(ncount,nrigid,nbody,MPI_INT,MPI_SUM,world);
|
MPI_Allreduce(ncount,nrigid,nbody,MPI_INT,MPI_SUM,world);
|
||||||
|
|
||||||
//count the number of atoms in the shell.
|
//count the number of atoms in the shell.
|
||||||
if(inner_nodes == 1){
|
if (inner_nodes == 1) {
|
||||||
int *mask = atom->mask;
|
int *mask = atom->mask;
|
||||||
for(ibody=0; ibody<nbody; ibody++) ncount[ibody] = 0;
|
for(ibody=0; ibody<nbody; ibody++) ncount[ibody] = 0;
|
||||||
for(i=0; i<nlocal; i++){
|
for(i=0; i<nlocal; i++){
|
||||||
@ -338,7 +338,7 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
|
|||||||
}
|
}
|
||||||
|
|
||||||
MPI_Allreduce(ncount,nrigid_shell,nbody,MPI_INT,MPI_SUM,world);
|
MPI_Allreduce(ncount,nrigid_shell,nbody,MPI_INT,MPI_SUM,world);
|
||||||
}else {
|
} else {
|
||||||
for(ibody=0; ibody < nbody; ibody++) nrigid_shell[ibody]=nrigid[ibody];
|
for(ibody=0; ibody < nbody; ibody++) nrigid_shell[ibody]=nrigid[ibody];
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -1336,8 +1336,9 @@ void FixLbRigidPCSphere::pre_neighbor()
|
|||||||
original = imagebody[ibody];
|
original = imagebody[ibody];
|
||||||
domain->remap(xcm[ibody],imagebody[ibody]);
|
domain->remap(xcm[ibody],imagebody[ibody]);
|
||||||
|
|
||||||
if (original == imagebody[ibody]) remapflag[ibody][3] = 0;
|
if (original == imagebody[ibody]) {
|
||||||
else {
|
remapflag[ibody][3] = 0;
|
||||||
|
} else {
|
||||||
oldimage = original & IMGMASK;
|
oldimage = original & IMGMASK;
|
||||||
newimage = imagebody[ibody] & IMGMASK;
|
newimage = imagebody[ibody] & IMGMASK;
|
||||||
remapflag[ibody][0] = newimage - oldimage;
|
remapflag[ibody][0] = newimage - oldimage;
|
||||||
@ -1608,9 +1609,9 @@ double FixLbRigidPCSphere::compute_array(int i, int j)
|
|||||||
for(ii=-1; ii<3; ii++){
|
for(ii=-1; ii<3; ii++){
|
||||||
rsq=(-dx1+ii)*(-dx1+ii);
|
rsq=(-dx1+ii)*(-dx1+ii);
|
||||||
|
|
||||||
if(rsq>=4)
|
if(rsq>=4) {
|
||||||
weightx=0.0;
|
weightx=0.0;
|
||||||
else{
|
} else {
|
||||||
r=sqrt(rsq);
|
r=sqrt(rsq);
|
||||||
if(rsq>1){
|
if(rsq>1){
|
||||||
weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
||||||
@ -1620,9 +1621,9 @@ double FixLbRigidPCSphere::compute_array(int i, int j)
|
|||||||
}
|
}
|
||||||
for(jj=-1; jj<3; jj++){
|
for(jj=-1; jj<3; jj++){
|
||||||
rsq=(-dy1+jj)*(-dy1+jj);
|
rsq=(-dy1+jj)*(-dy1+jj);
|
||||||
if(rsq>=4)
|
if(rsq>=4) {
|
||||||
weighty=0.0;
|
weighty=0.0;
|
||||||
else{
|
} else {
|
||||||
r=sqrt(rsq);
|
r=sqrt(rsq);
|
||||||
if(rsq>1){
|
if(rsq>1){
|
||||||
weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
||||||
@ -1632,9 +1633,9 @@ double FixLbRigidPCSphere::compute_array(int i, int j)
|
|||||||
}
|
}
|
||||||
for(kk=-1; kk<3; kk++){
|
for(kk=-1; kk<3; kk++){
|
||||||
rsq=(-dz1+kk)*(-dz1+kk);
|
rsq=(-dz1+kk)*(-dz1+kk);
|
||||||
if(rsq>=4)
|
if(rsq>=4) {
|
||||||
weightz=0.0;
|
weightz=0.0;
|
||||||
else{
|
} else {
|
||||||
r=sqrt(rsq);
|
r=sqrt(rsq);
|
||||||
if(rsq>1){
|
if(rsq>1){
|
||||||
weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.;
|
||||||
|
|||||||
@ -346,9 +346,9 @@ void FixTTMMod::init()
|
|||||||
|
|
||||||
void FixTTMMod::setup(int vflag)
|
void FixTTMMod::setup(int vflag)
|
||||||
{
|
{
|
||||||
if (strstr(update->integrate_style,"verlet"))
|
if (strstr(update->integrate_style,"verlet")) {
|
||||||
post_force_setup(vflag);
|
post_force_setup(vflag);
|
||||||
else {
|
} else {
|
||||||
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
|
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
|
||||||
post_force_respa_setup(vflag,nlevels_respa-1,0);
|
post_force_respa_setup(vflag,nlevels_respa-1,0);
|
||||||
((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
|
((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
|
||||||
@ -428,8 +428,7 @@ void FixTTMMod::post_force(int /*vflag*/)
|
|||||||
flangevin[i][1] -= pres_factor/ionic_density/dy*(C_iu*T_iu-C_i*T_i);
|
flangevin[i][1] -= pres_factor/ionic_density/dy*(C_iu*T_iu-C_i*T_i);
|
||||||
flangevin[i][2] -= pres_factor/ionic_density/dz*(C_if*T_if-C_i*T_i);
|
flangevin[i][2] -= pres_factor/ionic_density/dz*(C_if*T_if-C_i*T_i);
|
||||||
}
|
}
|
||||||
}
|
} else {
|
||||||
else{
|
|
||||||
flangevin[i][0] -= pres_factor/ionic_density/dx*(C_ir*T_ir-C_i*T_i);
|
flangevin[i][0] -= pres_factor/ionic_density/dx*(C_ir*T_ir-C_i*T_i);
|
||||||
flangevin[i][1] -= pres_factor/ionic_density/dy*(C_iu*T_iu-C_i*T_i);
|
flangevin[i][1] -= pres_factor/ionic_density/dy*(C_iu*T_iu-C_i*T_i);
|
||||||
flangevin[i][2] -= pres_factor/ionic_density/dz*(C_if*T_if-C_i*T_i);
|
flangevin[i][2] -= pres_factor/ionic_density/dz*(C_if*T_if-C_i*T_i);
|
||||||
|
|||||||
@ -258,8 +258,7 @@ void PairSRP::compute(int eflag, int vflag)
|
|||||||
}
|
}
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
}
|
} else {
|
||||||
else{
|
|
||||||
// using min distance option
|
// using min distance option
|
||||||
|
|
||||||
for (ii = 0; ii < inum; ii++) {
|
for (ii = 0; ii < inum; ii++) {
|
||||||
@ -361,9 +360,9 @@ void PairSRP::settings(int narg, char **arg)
|
|||||||
|
|
||||||
cut_global = force->numeric(FLERR,arg[0]);
|
cut_global = force->numeric(FLERR,arg[0]);
|
||||||
// wildcard
|
// wildcard
|
||||||
if (strcmp(arg[1],"*") == 0)
|
if (strcmp(arg[1],"*") == 0) {
|
||||||
btype = 0;
|
btype = 0;
|
||||||
else {
|
} else {
|
||||||
btype = force->inumeric(FLERR,arg[1]);
|
btype = force->inumeric(FLERR,arg[1]);
|
||||||
if ((btype > atom->nbondtypes) || (btype <= 0))
|
if ((btype > atom->nbondtypes) || (btype <= 0))
|
||||||
error->all(FLERR,"Illegal pair_style command");
|
error->all(FLERR,"Illegal pair_style command");
|
||||||
|
|||||||
@ -162,7 +162,7 @@ void vdW_Coulomb_Energy_OMP( reax_system *system, control_params *control,
|
|||||||
CEvd = dTap * e_vdW -
|
CEvd = dTap * e_vdW -
|
||||||
Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13;
|
Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13;
|
||||||
}
|
}
|
||||||
else{ // no shielding
|
else { // no shielding
|
||||||
exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
|
exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
|
||||||
exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
|
exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
|
||||||
|
|
||||||
@ -222,8 +222,7 @@ void vdW_Coulomb_Energy_OMP( reax_system *system, control_params *control,
|
|||||||
rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
|
rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
|
||||||
rvec_ScaledAdd( workspace->forceReduction[reductionOffset+j],
|
rvec_ScaledAdd( workspace->forceReduction[reductionOffset+j],
|
||||||
+(CEvd + CEclmb), nbr_pj->dvec );
|
+(CEvd + CEclmb), nbr_pj->dvec );
|
||||||
}
|
} else { /* NPT, iNPT or sNPT */
|
||||||
else { /* NPT, iNPT or sNPT */
|
|
||||||
/* for pressure coupling, terms not related to bond order
|
/* for pressure coupling, terms not related to bond order
|
||||||
derivatives are added directly into pressure vector/tensor */
|
derivatives are added directly into pressure vector/tensor */
|
||||||
|
|
||||||
@ -362,8 +361,7 @@ void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *system,control_params *contro
|
|||||||
rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
|
rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
|
||||||
rvec_ScaledAdd( workspace->forceReduction[froffset+j],
|
rvec_ScaledAdd( workspace->forceReduction[froffset+j],
|
||||||
+(CEvd + CEclmb), nbr_pj->dvec );
|
+(CEvd + CEclmb), nbr_pj->dvec );
|
||||||
}
|
} else { // NPT, iNPT or sNPT
|
||||||
else { // NPT, iNPT or sNPT
|
|
||||||
/* for pressure coupling, terms not related to bond order derivatives
|
/* for pressure coupling, terms not related to bond order derivatives
|
||||||
are added directly into pressure vector/tensor */
|
are added directly into pressure vector/tensor */
|
||||||
rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec );
|
rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec );
|
||||||
|
|||||||
@ -311,8 +311,7 @@ void Valence_AnglesOMP( reax_system *system, control_params *control,
|
|||||||
if (workspace->vlpex[j] >= 0) {
|
if (workspace->vlpex[j] >= 0) {
|
||||||
vlpadj = 0;
|
vlpadj = 0;
|
||||||
dSBO2 = prod_SBO - 1;
|
dSBO2 = prod_SBO - 1;
|
||||||
}
|
} else {
|
||||||
else{
|
|
||||||
vlpadj = workspace->nlp[j];
|
vlpadj = workspace->nlp[j];
|
||||||
dSBO2 = (prod_SBO - 1) * (1 - p_val8 * workspace->dDelta_lp[j]);
|
dSBO2 = (prod_SBO - 1) * (1 - p_val8 * workspace->dDelta_lp[j]);
|
||||||
}
|
}
|
||||||
@ -543,8 +542,7 @@ void Valence_AnglesOMP( reax_system *system, control_params *control,
|
|||||||
CEval8, p_ijk->dcos_di );
|
CEval8, p_ijk->dcos_di );
|
||||||
rvec_ScaledAdd( workspace->forceReduction[reductionOffset+k],
|
rvec_ScaledAdd( workspace->forceReduction[reductionOffset+k],
|
||||||
CEval8, p_ijk->dcos_dk );
|
CEval8, p_ijk->dcos_dk );
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
/* terms not related to bond order derivatives are
|
/* terms not related to bond order derivatives are
|
||||||
added directly into forces and pressure vector/tensor */
|
added directly into forces and pressure vector/tensor */
|
||||||
rvec_Scale( force, CEval8, p_ijk->dcos_di );
|
rvec_Scale( force, CEval8, p_ijk->dcos_di );
|
||||||
|
|||||||
@ -273,8 +273,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
|
|||||||
} else {
|
} else {
|
||||||
reax->gp.vdw_type = 3;
|
reax->gp.vdw_type = 3;
|
||||||
}
|
}
|
||||||
}
|
} else { // No shielding vdWaals parameters present
|
||||||
else { // No shielding vdWaals parameters present
|
|
||||||
if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 2 ) {
|
if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 2 ) {
|
||||||
if (me == 0)
|
if (me == 0)
|
||||||
fprintf( stderr, "Warning: inconsistent vdWaals-parameters\n" \
|
fprintf( stderr, "Warning: inconsistent vdWaals-parameters\n" \
|
||||||
@ -288,8 +287,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
|
|||||||
reax->gp.vdw_type = 2;
|
reax->gp.vdw_type = 2;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
}
|
} else { // No Inner wall parameters present
|
||||||
else{ // No Inner wall parameters present
|
|
||||||
if (reax->sbp[i].gamma_w>0.5) { // Shielding vdWaals
|
if (reax->sbp[i].gamma_w>0.5) { // Shielding vdWaals
|
||||||
if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 1 ) {
|
if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 1 ) {
|
||||||
if (me == 0)
|
if (me == 0)
|
||||||
@ -642,8 +640,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
|
|||||||
reax->fbp[j][k][m][n].prm[0].p_cot1 = val;
|
reax->fbp[j][k][m][n].prm[0].p_cot1 = val;
|
||||||
reax->fbp[n][m][k][j].prm[0].p_cot1 = val;
|
reax->fbp[n][m][k][j].prm[0].p_cot1 = val;
|
||||||
}
|
}
|
||||||
}
|
} else { /* This means the entry is of the form 0-X-Y-0 */
|
||||||
else { /* This means the entry is of the form 0-X-Y-0 */
|
|
||||||
if( k < reax->num_atom_types && m < reax->num_atom_types )
|
if( k < reax->num_atom_types && m < reax->num_atom_types )
|
||||||
for( p = 0; p < reax->num_atom_types; p++ )
|
for( p = 0; p < reax->num_atom_types; p++ )
|
||||||
for( o = 0; o < reax->num_atom_types; o++ ) {
|
for( o = 0; o < reax->num_atom_types; o++ ) {
|
||||||
|
|||||||
@ -215,8 +215,7 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
|
|||||||
if( i < system->n ) {
|
if( i < system->n ) {
|
||||||
local = 1;
|
local = 1;
|
||||||
cutoff = MAX( control->hbond_cut, control->bond_cut );
|
cutoff = MAX( control->hbond_cut, control->bond_cut );
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
local = 0;
|
local = 0;
|
||||||
cutoff = control->bond_cut;
|
cutoff = control->bond_cut;
|
||||||
}
|
}
|
||||||
@ -240,8 +239,7 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
|
|||||||
if( nbr_pj->d <= cutoff )
|
if( nbr_pj->d <= cutoff )
|
||||||
flag = 1;
|
flag = 1;
|
||||||
else flag = 0;
|
else flag = 0;
|
||||||
}
|
} else {
|
||||||
else{
|
|
||||||
nbr_pj->dvec[0] = atom_j->x[0] - atom_i->x[0];
|
nbr_pj->dvec[0] = atom_j->x[0] - atom_i->x[0];
|
||||||
nbr_pj->dvec[1] = atom_j->x[1] - atom_i->x[1];
|
nbr_pj->dvec[1] = atom_j->x[1] - atom_i->x[1];
|
||||||
nbr_pj->dvec[2] = atom_j->x[2] - atom_i->x[2];
|
nbr_pj->dvec[2] = atom_j->x[2] - atom_i->x[2];
|
||||||
@ -249,8 +247,7 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
|
|||||||
if( nbr_pj->d <= SQR(cutoff) ) {
|
if( nbr_pj->d <= SQR(cutoff) ) {
|
||||||
nbr_pj->d = sqrt(nbr_pj->d);
|
nbr_pj->d = sqrt(nbr_pj->d);
|
||||||
flag = 1;
|
flag = 1;
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
flag = 0;
|
flag = 0;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
@ -357,8 +354,7 @@ void Estimate_Storages( reax_system *system, control_params *control,
|
|||||||
cutoff = control->nonb_cut;
|
cutoff = control->nonb_cut;
|
||||||
++(*Htop);
|
++(*Htop);
|
||||||
ihb = sbp_i->p_hbond;
|
ihb = sbp_i->p_hbond;
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
local = 0;
|
local = 0;
|
||||||
cutoff = control->bond_cut;
|
cutoff = control->bond_cut;
|
||||||
ihb = -1;
|
ihb = -1;
|
||||||
|
|||||||
@ -127,7 +127,7 @@ void vdW_Coulomb_Energy( reax_system *system, control_params *control,
|
|||||||
CEvd = dTap * e_vdW -
|
CEvd = dTap * e_vdW -
|
||||||
Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13;
|
Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13;
|
||||||
}
|
}
|
||||||
else{ // no shielding
|
else { // no shielding
|
||||||
exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
|
exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
|
||||||
exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
|
exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
|
||||||
|
|
||||||
@ -184,8 +184,7 @@ void vdW_Coulomb_Energy( reax_system *system, control_params *control,
|
|||||||
if( control->virial == 0 ) {
|
if( control->virial == 0 ) {
|
||||||
rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
|
rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
|
||||||
rvec_ScaledAdd( workspace->f[j], +(CEvd + CEclmb), nbr_pj->dvec );
|
rvec_ScaledAdd( workspace->f[j], +(CEvd + CEclmb), nbr_pj->dvec );
|
||||||
}
|
} else { /* NPT, iNPT or sNPT */
|
||||||
else { /* NPT, iNPT or sNPT */
|
|
||||||
rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec );
|
rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec );
|
||||||
|
|
||||||
rvec_ScaledAdd( workspace->f[i], -1., temp );
|
rvec_ScaledAdd( workspace->f[i], -1., temp );
|
||||||
@ -297,8 +296,7 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control,
|
|||||||
if( control->virial == 0 ) {
|
if( control->virial == 0 ) {
|
||||||
rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
|
rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
|
||||||
rvec_ScaledAdd( workspace->f[j], +(CEvd + CEclmb), nbr_pj->dvec );
|
rvec_ScaledAdd( workspace->f[j], +(CEvd + CEclmb), nbr_pj->dvec );
|
||||||
}
|
} else { // NPT, iNPT or sNPT
|
||||||
else { // NPT, iNPT or sNPT
|
|
||||||
rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec );
|
rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec );
|
||||||
|
|
||||||
rvec_ScaledAdd( workspace->f[i], -1., temp );
|
rvec_ScaledAdd( workspace->f[i], -1., temp );
|
||||||
@ -388,7 +386,7 @@ void LR_vdW_Coulomb( reax_system *system, storage *workspace,
|
|||||||
lr->CEvd = dTap * twbp->D * (exp1 - 2.0 * exp2) -
|
lr->CEvd = dTap * twbp->D * (exp1 - 2.0 * exp2) -
|
||||||
Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13;
|
Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13;
|
||||||
}
|
}
|
||||||
else{ // no shielding
|
else { // no shielding
|
||||||
exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
|
exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
|
||||||
exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
|
exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
|
||||||
|
|
||||||
|
|||||||
@ -291,10 +291,10 @@ int Write_Init_Desc( reax_system *system, control_params * /*control*/,
|
|||||||
out_control->line, INIT_DESC_LEN+1 );
|
out_control->line, INIT_DESC_LEN+1 );
|
||||||
}
|
}
|
||||||
|
|
||||||
if( me != MASTER_NODE )
|
if (me != MASTER_NODE) {
|
||||||
MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE,
|
MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE,
|
||||||
np * INIT_DESCS + me, mpi_data->world );
|
np * INIT_DESCS + me, mpi_data->world );
|
||||||
else{
|
} else {
|
||||||
buffer_len = system->n * INIT_DESC_LEN;
|
buffer_len = system->n * INIT_DESC_LEN;
|
||||||
for( i = 0; i < np; ++i )
|
for( i = 0; i < np; ++i )
|
||||||
if( i != MASTER_NODE ) {
|
if( i != MASTER_NODE ) {
|
||||||
@ -344,8 +344,7 @@ int Init_Traj( reax_system *system, control_params *control,
|
|||||||
if( out_control->traj_method == REG_TRAJ) {
|
if( out_control->traj_method == REG_TRAJ) {
|
||||||
if( system->my_rank == MASTER_NODE )
|
if( system->my_rank == MASTER_NODE )
|
||||||
out_control->strj = fopen( fname, "w" );
|
out_control->strj = fopen( fname, "w" );
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
strcpy( msg, "init_traj: unknown trajectory option" );
|
strcpy( msg, "init_traj: unknown trajectory option" );
|
||||||
return FAILURE;
|
return FAILURE;
|
||||||
}
|
}
|
||||||
@ -540,10 +539,10 @@ int Write_Atoms( reax_system *system, control_params * /*control*/,
|
|||||||
strncpy( out_control->buffer + i*line_len, out_control->line, line_len+1 );
|
strncpy( out_control->buffer + i*line_len, out_control->line, line_len+1 );
|
||||||
}
|
}
|
||||||
|
|
||||||
if( me != MASTER_NODE )
|
if (me != MASTER_NODE) {
|
||||||
MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE,
|
MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE,
|
||||||
np*ATOM_LINES+me, mpi_data->world );
|
np*ATOM_LINES+me, mpi_data->world );
|
||||||
else{
|
} else {
|
||||||
buffer_len = system->n * line_len;
|
buffer_len = system->n * line_len;
|
||||||
for( i = 0; i < np; ++i )
|
for( i = 0; i < np; ++i )
|
||||||
if( i != MASTER_NODE ) {
|
if( i != MASTER_NODE ) {
|
||||||
@ -630,10 +629,10 @@ int Write_Bonds(reax_system *system, control_params *control, reax_list *bonds,
|
|||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
if( me != MASTER_NODE )
|
i(f me != MASTER_NODE) {
|
||||||
MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE,
|
MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE,
|
||||||
np*BOND_LINES+me, mpi_data->world );
|
np*BOND_LINES+me, mpi_data->world );
|
||||||
else{
|
} else {
|
||||||
buffer_len = my_bonds * line_len;
|
buffer_len = my_bonds * line_len;
|
||||||
for( i = 0; i < np; ++i )
|
for( i = 0; i < np; ++i )
|
||||||
if( i != MASTER_NODE ) {
|
if( i != MASTER_NODE ) {
|
||||||
@ -725,10 +724,10 @@ int Write_Angles( reax_system *system, control_params *control,
|
|||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
if( me != MASTER_NODE )
|
if (me != MASTER_NODE) {
|
||||||
MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE,
|
MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE,
|
||||||
np*ANGLE_LINES+me, mpi_data->world );
|
np*ANGLE_LINES+me, mpi_data->world );
|
||||||
else{
|
} else {
|
||||||
buffer_len = my_angles * line_len;
|
buffer_len = my_angles * line_len;
|
||||||
for( i = 0; i < np; ++i )
|
for( i = 0; i < np; ++i )
|
||||||
if( i != MASTER_NODE ) {
|
if( i != MASTER_NODE ) {
|
||||||
|
|||||||
@ -143,8 +143,7 @@ void Valence_Angles( reax_system *system, control_params *control,
|
|||||||
if (workspace->vlpex[j] >= 0) {
|
if (workspace->vlpex[j] >= 0) {
|
||||||
vlpadj = 0;
|
vlpadj = 0;
|
||||||
dSBO2 = prod_SBO - 1;
|
dSBO2 = prod_SBO - 1;
|
||||||
}
|
} else {
|
||||||
else{
|
|
||||||
vlpadj = workspace->nlp[j];
|
vlpadj = workspace->nlp[j];
|
||||||
dSBO2 = (prod_SBO - 1) * (1 - p_val8 * workspace->dDelta_lp[j]);
|
dSBO2 = (prod_SBO - 1) * (1 - p_val8 * workspace->dDelta_lp[j]);
|
||||||
}
|
}
|
||||||
@ -359,8 +358,7 @@ void Valence_Angles( reax_system *system, control_params *control,
|
|||||||
rvec_ScaledAdd( workspace->f[i], CEval8, p_ijk->dcos_di );
|
rvec_ScaledAdd( workspace->f[i], CEval8, p_ijk->dcos_di );
|
||||||
rvec_ScaledAdd( workspace->f[j], CEval8, p_ijk->dcos_dj );
|
rvec_ScaledAdd( workspace->f[j], CEval8, p_ijk->dcos_dj );
|
||||||
rvec_ScaledAdd( workspace->f[k], CEval8, p_ijk->dcos_dk );
|
rvec_ScaledAdd( workspace->f[k], CEval8, p_ijk->dcos_dk );
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
rvec_Scale( force, CEval8, p_ijk->dcos_di );
|
rvec_Scale( force, CEval8, p_ijk->dcos_di );
|
||||||
rvec_Add( workspace->f[i], force );
|
rvec_Add( workspace->f[i], force );
|
||||||
rvec_iMultiply( ext_press, pbond_ij->rel_box, force );
|
rvec_iMultiply( ext_press, pbond_ij->rel_box, force );
|
||||||
|
|||||||
@ -174,8 +174,7 @@ int Region::surface(double x, double y, double z, double cutoff)
|
|||||||
if (!openflag) {
|
if (!openflag) {
|
||||||
if (interior) ncontact = surface_interior(xnear,cutoff);
|
if (interior) ncontact = surface_interior(xnear,cutoff);
|
||||||
else ncontact = surface_exterior(xnear,cutoff);
|
else ncontact = surface_exterior(xnear,cutoff);
|
||||||
}
|
} else {
|
||||||
else{
|
|
||||||
// one of surface_int/ext() will return 0
|
// one of surface_int/ext() will return 0
|
||||||
// so no need to worry about offset of contact indices
|
// so no need to worry about offset of contact indices
|
||||||
ncontact = surface_exterior(xnear,cutoff) + surface_interior(xnear,cutoff);
|
ncontact = surface_exterior(xnear,cutoff) + surface_interior(xnear,cutoff);
|
||||||
|
|||||||
@ -308,7 +308,7 @@ int RegBlock::surface_exterior(double *x, double cutoff)
|
|||||||
// could be edge or corner pt of block
|
// could be edge or corner pt of block
|
||||||
// do not add contact point if r >= cutoff
|
// do not add contact point if r >= cutoff
|
||||||
|
|
||||||
if (!openflag){
|
if (!openflag) {
|
||||||
if (x[0] < xlo) xp = xlo;
|
if (x[0] < xlo) xp = xlo;
|
||||||
else if (x[0] > xhi) xp = xhi;
|
else if (x[0] > xhi) xp = xhi;
|
||||||
else xp = x[0];
|
else xp = x[0];
|
||||||
@ -318,13 +318,12 @@ int RegBlock::surface_exterior(double *x, double cutoff)
|
|||||||
if (x[2] < zlo) zp = zlo;
|
if (x[2] < zlo) zp = zlo;
|
||||||
else if (x[2] > zhi) zp = zhi;
|
else if (x[2] > zhi) zp = zhi;
|
||||||
else zp = x[2];
|
else zp = x[2];
|
||||||
}
|
} else {
|
||||||
else{
|
|
||||||
mindist = BIG;
|
mindist = BIG;
|
||||||
for (int i = 0; i < 6; i++){
|
for (int i = 0; i < 6; i++){
|
||||||
if (open_faces[i]) continue;
|
if (open_faces[i]) continue;
|
||||||
dist = find_closest_point(i,x,xc,yc,zc);
|
dist = find_closest_point(i,x,xc,yc,zc);
|
||||||
if (dist < mindist){
|
if (dist < mindist) {
|
||||||
xp = xc;
|
xp = xc;
|
||||||
yp = yc;
|
yp = yc;
|
||||||
zp = zc;
|
zp = zc;
|
||||||
|
|||||||
@ -471,14 +471,14 @@ int RegCylinder::surface_exterior(double *x, double cutoff)
|
|||||||
if (x[0] < lo) xp = lo;
|
if (x[0] < lo) xp = lo;
|
||||||
else if (x[0] > hi) xp = hi;
|
else if (x[0] > hi) xp = hi;
|
||||||
else xp = x[0];
|
else xp = x[0];
|
||||||
}
|
|
||||||
|
} else {
|
||||||
|
|
||||||
// closest point on curved surface
|
// closest point on curved surface
|
||||||
|
|
||||||
else {
|
|
||||||
dr = r - radius;
|
dr = r - radius;
|
||||||
dr2 = dr*dr;
|
dr2 = dr*dr;
|
||||||
if (!open_faces[2]){
|
if (!open_faces[2]) {
|
||||||
yp = c1 + del1*radius/r;
|
yp = c1 + del1*radius/r;
|
||||||
zp = c2 + del2*radius/r;
|
zp = c2 + del2*radius/r;
|
||||||
if (x[0] < lo) {
|
if (x[0] < lo) {
|
||||||
@ -504,7 +504,7 @@ int RegCylinder::surface_exterior(double *x, double cutoff)
|
|||||||
else d2 = dr2 + dx*dx;
|
else d2 = dr2 + dx*dx;
|
||||||
if (d2 < d2prev) {
|
if (d2 < d2prev) {
|
||||||
xp = lo;
|
xp = lo;
|
||||||
if (r < radius){
|
if (r < radius) {
|
||||||
yp = x[1];
|
yp = x[1];
|
||||||
zp = x[2];
|
zp = x[2];
|
||||||
}
|
}
|
||||||
@ -565,11 +565,11 @@ int RegCylinder::surface_exterior(double *x, double cutoff)
|
|||||||
if (x[1] < lo) yp = lo;
|
if (x[1] < lo) yp = lo;
|
||||||
else if (x[1] > hi) yp = hi;
|
else if (x[1] > hi) yp = hi;
|
||||||
else yp = x[1];
|
else yp = x[1];
|
||||||
}
|
|
||||||
|
} else {
|
||||||
|
|
||||||
// closest point on curved surface
|
// closest point on curved surface
|
||||||
|
|
||||||
else {
|
|
||||||
dr = r - radius;
|
dr = r - radius;
|
||||||
dr2 = dr*dr;
|
dr2 = dr*dr;
|
||||||
if (!open_faces[2]){
|
if (!open_faces[2]){
|
||||||
@ -659,25 +659,23 @@ int RegCylinder::surface_exterior(double *x, double cutoff)
|
|||||||
if (x[2] < lo) zp = lo;
|
if (x[2] < lo) zp = lo;
|
||||||
else if (x[2] > hi) zp = hi;
|
else if (x[2] > hi) zp = hi;
|
||||||
else zp = x[2];
|
else zp = x[2];
|
||||||
}
|
|
||||||
|
} else {
|
||||||
|
|
||||||
// closest point on curved surface
|
// closest point on curved surface
|
||||||
|
|
||||||
else {
|
|
||||||
dr = r - radius;
|
dr = r - radius;
|
||||||
dr2 = dr*dr;
|
dr2 = dr*dr;
|
||||||
if (!open_faces[2]){
|
if (!open_faces[2]) {
|
||||||
xp = c1 + del1*radius/r;
|
xp = c1 + del1*radius/r;
|
||||||
yp = c2 + del2*radius/r;
|
yp = c2 + del2*radius/r;
|
||||||
if (x[2] < lo) {
|
if (x[2] < lo) {
|
||||||
dx = lo-x[2];
|
dx = lo-x[2];
|
||||||
zp = lo;
|
zp = lo;
|
||||||
}
|
} else if (x[2] > hi) {
|
||||||
else if (x[2] > hi) {
|
|
||||||
dx = x[2]-hi;
|
dx = x[2]-hi;
|
||||||
zp = hi;
|
zp = hi;
|
||||||
}
|
} else {
|
||||||
else {
|
|
||||||
dx = 0;
|
dx = 0;
|
||||||
zp = x[2];
|
zp = x[2];
|
||||||
}
|
}
|
||||||
@ -795,17 +793,15 @@ void RegCylinder::variable_check()
|
|||||||
|
|
||||||
void RegCylinder::set_velocity_shape()
|
void RegCylinder::set_velocity_shape()
|
||||||
{
|
{
|
||||||
if (axis == 'x'){
|
if (axis == 'x') {
|
||||||
xcenter[0] = 0;
|
xcenter[0] = 0;
|
||||||
xcenter[1] = c1;
|
xcenter[1] = c1;
|
||||||
xcenter[2] = c2;
|
xcenter[2] = c2;
|
||||||
}
|
} else if (axis == 'y') {
|
||||||
else if (axis == 'y'){
|
|
||||||
xcenter[0] = c1;
|
xcenter[0] = c1;
|
||||||
xcenter[1] = 0;
|
xcenter[1] = 0;
|
||||||
xcenter[2] = c2;
|
xcenter[2] = c2;
|
||||||
}
|
} else {
|
||||||
else{
|
|
||||||
xcenter[0] = c1;
|
xcenter[0] = c1;
|
||||||
xcenter[1] = c2;
|
xcenter[1] = c2;
|
||||||
xcenter[2] = 0;
|
xcenter[2] = 0;
|
||||||
@ -825,17 +821,15 @@ void RegCylinder::set_velocity_shape()
|
|||||||
void RegCylinder::velocity_contact_shape(double *vwall, double *xc)
|
void RegCylinder::velocity_contact_shape(double *vwall, double *xc)
|
||||||
{
|
{
|
||||||
double delx, dely, delz; // Displacement of contact point in x,y,z
|
double delx, dely, delz; // Displacement of contact point in x,y,z
|
||||||
if (axis == 'x'){
|
if (axis == 'x') {
|
||||||
delx = 0;
|
delx = 0;
|
||||||
dely = (xc[1] - xcenter[1])*(1 - rprev/radius);
|
dely = (xc[1] - xcenter[1])*(1 - rprev/radius);
|
||||||
delz = (xc[2] - xcenter[2])*(1 - rprev/radius);
|
delz = (xc[2] - xcenter[2])*(1 - rprev/radius);
|
||||||
}
|
} else if (axis == 'y') {
|
||||||
else if (axis == 'y'){
|
|
||||||
delx = (xc[0] - xcenter[0])*(1 - rprev/radius);
|
delx = (xc[0] - xcenter[0])*(1 - rprev/radius);
|
||||||
dely = 0;
|
dely = 0;
|
||||||
delz = (xc[2] - xcenter[2])*(1 - rprev/radius);
|
delz = (xc[2] - xcenter[2])*(1 - rprev/radius);
|
||||||
}
|
} else {
|
||||||
else{
|
|
||||||
delx = (xc[0] - xcenter[0])*(1 - rprev/radius);
|
delx = (xc[0] - xcenter[0])*(1 - rprev/radius);
|
||||||
dely = (xc[1] - xcenter[1])*(1 - rprev/radius);
|
dely = (xc[1] - xcenter[1])*(1 - rprev/radius);
|
||||||
delz = 0;
|
delz = 0;
|
||||||
@ -843,6 +837,5 @@ void RegCylinder::velocity_contact_shape(double *vwall, double *xc)
|
|||||||
vwall[0] += delx/update->dt;
|
vwall[0] += delx/update->dt;
|
||||||
vwall[1] += dely/update->dt;
|
vwall[1] += dely/update->dt;
|
||||||
vwall[2] += delz/update->dt;
|
vwall[2] += delz/update->dt;
|
||||||
//printf ("R is %g, prev %g, velocity of wall at %g %g %g is %g %g %g\n",radius,rprev,xc[0],xc[1],xc[2],vwall[0],vwall[1],vwall[2]);
|
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|||||||
Reference in New Issue
Block a user