Fixed vfull tally bug in KOKKOS (d53b882a) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_langevin_kokkos.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -205,7 +205,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		}

		// reallocate flangevin if necessary
		if (tallyflag) {
		if (tallyflag \|\| osflag) {
		if (nlocal > maxatom1) {
		memoryKK->destroy_kokkos(k_flangevin,flangevin);
		maxatom1 = atomKK->nmax;
		@@ -229,7 +229,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		FSUM s_fsum;
		if (tstyle == ATOM)
		if (gjfflag)
		if (tallyflag)
		if (tallyflag \|\| osflag)
		if (tbiasflag == BIAS)
		if (rmass.data())
		if (zeroflag) {
		@@ -300,7 +300,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		Kokkos::parallel_for(nlocal,post_functor);
		}
		else
		if (tallyflag)
		if (tallyflag \|\| osflag)
		if (tbiasflag == BIAS)
		if (rmass.data())
		if (zeroflag) {
		@@ -372,7 +372,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		}
		else
		if (gjfflag)
		if (tallyflag)
		if (tallyflag \|\| osflag)
		if (tbiasflag == BIAS)
		if (rmass.data())
		if (zeroflag) {
		@@ -443,7 +443,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		Kokkos::parallel_for(nlocal,post_functor);
		}
		else
		if (tallyflag)
		if (tallyflag \|\| osflag)
		if (tbiasflag == BIAS)
		if (rmass.data())
		if (zeroflag) {
		@@ -525,7 +525,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		// set modify flags for the views modified in post_force functor
		if (gjfflag) k_franprev.template modify<DeviceType>();
		if (gjfflag) k_lv.template modify<DeviceType>();
		if (tallyflag) k_flangevin.template modify<DeviceType>();
		if (tallyflag \|\| osflag) k_flangevin.template modify<DeviceType>();

		// set total force to zero
		if (zeroflag) {

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