Merge pull request #1561 from akohlmey/fix-user-intel-nve-bug (6742f371) · Commits · 郑智淋 / lammps

src/USER-INTEL/fix_nh_intel.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -335,7 +335,7 @@ void FixNHIntel::reset_dt()
		if (nlocal > _nlocal_max) {
		if (_nlocal_max) memory->destroy(_dtfm);
		_nlocal_max = static_cast<int>(1.20 * nlocal);
		memory->create(_dtfm, _nlocal_max * 3, "fix_nve_intel:dtfm");
		memory->create(_dtfm, _nlocal_max * 3, "fix_nh_intel:dtfm");
		}

		_nlocal3 = nlocal * 3;

+11 −0

Original line number	Diff line number	Diff line
		@@ -75,6 +75,7 @@ void FixNVEIntel::initial_integrate(int /vflag/)
		x[i] += dtv * v[i];
		}
		} else if (igroup == 0) {
		if (neighbor->ago == 0) reset_dt();
		#if defined(LMP_SIMD_COMPILER)
		#pragma vector aligned
		#pragma simd
		@@ -84,6 +85,7 @@ void FixNVEIntel::initial_integrate(int /vflag/)
		x[i] += dtv * v[i];
		}
		} else {
		if (neighbor->ago == 0) reset_dt();
		#if defined(LMP_SIMD_COMPILER)
		#pragma vector aligned
		#pragma simd
		@@ -114,6 +116,15 @@ void FixNVEIntel::final_integrate()
		#endif
		for (int i = 0; i < _nlocal3; i++)
		v[i] += dtfm * f[i];
		} else if (igroup == 0) {
		if (neighbor->ago == 0) reset_dt();
		#if defined(LMP_SIMD_COMPILER)
		#pragma vector aligned
		#pragma simd
		#endif
		for (int i = 0; i < _nlocal3; i++) {
		v[i] += _dtfm[i] * f[i];
		}
		} else {
		if (neighbor->ago == 0) reset_dt();
		#if defined(LMP_SIMD_COMPILER)