Loading doc/compute_stress_atom.html +6 −6 Original line number Diff line number Diff line Loading @@ -81,13 +81,13 @@ system, the result should be -P, where P is the total pressure of the system. </P> <P>These lines in an input script should yield that result (assuming there is no fix or long-range contribution to the stress): there is no fix or long-range contribution to the stress). I.e. the last 2 columns of thermo output will be the same: </P> <PRE>compute global all pressure thermo_temp compute peratom all stress/atom compute p all sum peratom variable p equal div(add(add(c_p<B>1</B>,c_p<B>2</B>),c_p<B>3</B>),mult(3.0,vol)) thermo_style custom step temp etotal c_global v_p <PRE>compute peratom all stress/atom compute p all sum peratom<B>1</B> peratom<B>2</B> peratom<B>3</B> variable press equal -(c_p<B>1</B>+c_p<B>2</B>+c_p<B>3</B>)/(3*vol) thermo_style custom step temp etotal press v_press </PRE> <P>IMPORTANT NOTE: The per-atom stress does NOT include contributions due to fixes (e.g. <A HREF = "fix_shake.html">SHAKE</A>) or long-range Coulombic Loading doc/compute_stress_atom.txt +5 −5 Original line number Diff line number Diff line Loading @@ -77,13 +77,13 @@ system, the result should be -P, where P is the total pressure of the system. These lines in an input script should yield that result (assuming there is no fix or long-range contribution to the stress): there is no fix or long-range contribution to the stress). I.e. the last 2 columns of thermo output will be the same: compute global all pressure thermo_temp compute peratom all stress/atom compute p all sum peratom variable p equal div(add(add(c_p[1],c_p[2]),c_p[3]),mult(3.0,vol)) thermo_style custom step temp etotal c_global v_p :pre compute p all sum peratom[1] peratom[2] peratom[3] variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) thermo_style custom step temp etotal press v_press :pre IMPORTANT NOTE: The per-atom stress does NOT include contributions due to fixes (e.g. "SHAKE"_fix_shake.html) or long-range Coulombic Loading Loading
doc/compute_stress_atom.html +6 −6 Original line number Diff line number Diff line Loading @@ -81,13 +81,13 @@ system, the result should be -P, where P is the total pressure of the system. </P> <P>These lines in an input script should yield that result (assuming there is no fix or long-range contribution to the stress): there is no fix or long-range contribution to the stress). I.e. the last 2 columns of thermo output will be the same: </P> <PRE>compute global all pressure thermo_temp compute peratom all stress/atom compute p all sum peratom variable p equal div(add(add(c_p<B>1</B>,c_p<B>2</B>),c_p<B>3</B>),mult(3.0,vol)) thermo_style custom step temp etotal c_global v_p <PRE>compute peratom all stress/atom compute p all sum peratom<B>1</B> peratom<B>2</B> peratom<B>3</B> variable press equal -(c_p<B>1</B>+c_p<B>2</B>+c_p<B>3</B>)/(3*vol) thermo_style custom step temp etotal press v_press </PRE> <P>IMPORTANT NOTE: The per-atom stress does NOT include contributions due to fixes (e.g. <A HREF = "fix_shake.html">SHAKE</A>) or long-range Coulombic Loading
doc/compute_stress_atom.txt +5 −5 Original line number Diff line number Diff line Loading @@ -77,13 +77,13 @@ system, the result should be -P, where P is the total pressure of the system. These lines in an input script should yield that result (assuming there is no fix or long-range contribution to the stress): there is no fix or long-range contribution to the stress). I.e. the last 2 columns of thermo output will be the same: compute global all pressure thermo_temp compute peratom all stress/atom compute p all sum peratom variable p equal div(add(add(c_p[1],c_p[2]),c_p[3]),mult(3.0,vol)) thermo_style custom step temp etotal c_global v_p :pre compute p all sum peratom[1] peratom[2] peratom[3] variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) thermo_style custom step temp etotal press v_press :pre IMPORTANT NOTE: The per-atom stress does NOT include contributions due to fixes (e.g. "SHAKE"_fix_shake.html) or long-range Coulombic Loading
