v1.70b correct the name of CONP package

Author: kylincaster

Fix_conp_Keywords.png

@@ -94,7 +94,7 @@ pair_coeff    5  6     6.009427739e-003 3.320379522
 pair_coeff    6  6     26.20203162e-003 4.012607826504
 ###+++++++++++++++++++++++++++End of Force Field Setup+++++++++++++++++++++++++++####
 
-kspace_style    pppm_conp/GA 0.001 sv_SOL on
+kspace_style    pppm_conp/ME 0.001 sv_SOL on
 kspace_modify   slab 3
 #space_modify   gewald 0.32508 mesh $(v_xsl) $(v_ysl) 2 slab 3
 #space_modify   gewald 0.32508 mesh $(18*v_xsl) $(18*v_ysl) 30 slab 3
@@ -140,7 +140,7 @@ set    	group GA4 charge  ${charge}
 # global output definition
 compute     flow_temp flow temp
 compute     flow_comtemp flow temp/com
-compute         pe_all all pe/atom_GA coul kspace
+compute         pe_all all pe/atom/ME coul kspace
 compute         q all property/atom q
 compute         q_GA4  GA4 reduce ave c_q
 #ompute     coul_all all pe/atom coul kspace
@@ -208,9 +208,9 @@ variable                U_cap equal 0.5
 
 #ix			 conp all null_print
 
-fix          conp graphene conp/GA 1 inv metal 3 -${U_cap} metal 4 ${U_cap} neutrality on pair on units eV first on matrix a0_${sl}.binmat auto selfGG off debug 0 check_first 3 1e-12 check off Uchem_extract off
+fix          conp graphene conp/ME 1 inv metal 3 -${U_cap} metal 4 ${U_cap} neutrality on pair on units eV first on matrix a0_${sl}.binmat auto selfGG off debug 0 check_first 3 1e-12 check off Uchem_extract off
 
-# fix          conp graphene conp/GA 1 pcg metal 3 -${U_cap} metal 4 ${U_cap} neutrality on pair on units eV first on tol 1e-6 tol_style rel_B max 100 printf_me -1 pcg_mat DC 0.079 1e-6 Uchem_extract off pshift_scale 1 PCG-DC_map_size 1
+# fix          conp graphene conp/ME 1 pcg metal 3 -${U_cap} metal 4 ${U_cap} neutrality on pair on units eV first on tol 1e-6 tol_style rel_B max 100 printf_me -1 pcg_mat DC 0.079 1e-6 Uchem_extract off pshift_scale 1 PCG-DC_map_size 1
 
 thermo_style    custom step cpu c_flow_comtemp evdwl ecoul elong pe ke etotal press pxx pyy pzz c_q_GA4 f_conp[1]
 

README.md

@@ -82,7 +82,7 @@ pair_coeff    6  6    0.15131351          3.062909793
 ###+++++++++++++++++++++++++++End of Force Field Setup+++++++++++++++++++++++++++####
 
 #space_style    pppm/cg  1e-4 1e-6
-kspace_style 	pppm_conp/GA 1e-4 sv_SOL on fixed on
+kspace_style 	pppm_conp/ME 1e-4 sv_SOL on fixed on
 #kspace_modify   diff ad
 
 neighbor        2.0 bin
@@ -141,7 +141,7 @@ compute		Q1 GA1 reduce ave c_Q
 compute		Q2 GA2 reduce ave c_Q
 compute		Qsum all reduce sum c_Q
 
-compute		coul ele pe/atom_GA coul kspace
+compute		coul ele pe/atom/ME coul kspace
 variable	epot atom c_coul/q
 fix			conp all null_print
 
@@ -161,7 +161,7 @@ fix             9 flow temp/berendsen 298.0 298.0 100
 fix_modify      9 temp flow_comtemp
 run				$(50*v_time_scale)
 unfix			conp
-fix                           conp ele conp/GA 1 inv charged 1 v_GA_Q charged 2 -${GA_Q} pair on tol_style rel_B check_first 10000 0.01 selfGG off first on neutrality on matrix ./a.binmat none debug 0
+fix                           conp ele conp/ME 1 inv charged 1 v_GA_Q charged 2 -${GA_Q} pair on tol_style rel_B check_first 10000 0.01 selfGG off first on neutrality on matrix ./a.binmat none debug 0
 run				$(50*v_time_scale)
 unfix 		  	9
 #ndump			1

examples/2nm_GRA/in.slitU_PCG

@@ -82,7 +82,7 @@ pair_coeff    6  6    0.15131351          3.062909793
 ###+++++++++++++++++++++++++++End of Force Field Setup+++++++++++++++++++++++++++####
 
 #space_style    pppm/cg  1e-4 1e-6
-kspace_style 	pppm_conp/GA 1e-4 sv_SOL on fixed on
+kspace_style 	pppm_conp/ME 1e-4 sv_SOL on fixed on
 #kspace_modify   diff ad
 
 neighbor        2.0 bin
@@ -141,7 +141,7 @@ compute		Q1 GA1 reduce ave c_Q
 compute		Q2 GA2 reduce ave c_Q
 compute		Qsum all reduce sum c_Q
 
-compute		coul ele pe/atom_GA coul kspace
+compute		coul ele pe/atom/ME coul kspace
 variable	epot atom c_coul/q
 fix			conp all null_print
 
@@ -161,7 +161,7 @@ fix             9 flow temp/berendsen 298.0 298.0 100
 fix_modify      9 temp flow_comtemp
 run				$(50*v_time_scale)
 unfix			conp
-fix				conp ele conp/GA 1 inv metal 1 v_U metal 2 -${U} pair on tol_style rel_B selfGG on first off neutrality off matrix ./a.binmat none debug 0 units eV 
+fix				conp ele conp/ME 1 inv metal 1 v_U metal 2 -${U} pair on tol_style rel_B selfGG on first off neutrality off matrix ./a.binmat none debug 0 units eV 
 run				$(50*v_time_scale)
 unfix 		  	9
 #ndump			1

examples/GRA_nanochannel/in_conp_Q.txt

@@ -0,0 +1,71 @@
+# water flow in a (20,20)@(25,25), ~ 30 nm long DWCNT
+# mpiexec -np 12 -localonly ./lmp_mpi.exe -in cont.acc -log log.txt 
+shell shutdown -a
+# System and potential definition
+units           real
+timestep		1 # 1.0e-3 # 1fs = 10^-15s
+boundary        p p p
+atom_style      full
+bond_style      harmonic
+angle_style     harmonic
+#rocessors	   4 2 3
+#rocessors	   2 2 1
+
+#--------------Create Atoms----------------
+variable	radiu equal 15
+variable	dist  equal  5
+variable	boxLen equal 10
+# copy https://www.ericnhahn.com/tutorials/lammps-tutorials/crumpled-graphene
+variable sixth equal "1/6"
+variable twothirds equal "2/3"
+variable alattice equal "2.4595"
+variable a1lattice equal "1"
+variable a2lattice equal "1.73203"
+
+lattice custom ${alattice} a1 ${a1lattice} 0  0  a2 0 ${a2lattice} 0 &
+			basis 0 0 0  basis 0.5 ${sixth} 0 &
+			basis 0.5 0.5 0 basis 0 ${twothirds} 0
+
+region BOX block -${boxLen} ${boxLen} -${boxLen}  ${boxLen} -0.5 30 units lattice
+region GRA cylinder z 0 0 ${radiu} -0.5 0.5  units box
+
+
+create_box 2 BOX
+create_atoms 1 region GRA
+create_atoms 2 single 0 0 ${dist} units box
+mass * 12.0107
+#------------------
+
+pair_style 		lj/cut/point/long 10 10 point 1 2.934 point 2 0.3
+pair_coeff    	* *     0.000000000000e+000 0.000000000000
+#space_style    pppm/cg  1e-4 1e-6
+kspace_style 	pppm_conp/ME 1e-4 sv_SOL on fixed on
+#kspace_modify   diff ad
+
+neighbor        2.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+group       ele type 1
+group       ions type 2
+set 		group ele charge 1
+set 		group ions charge -1
+compute		coul all pe/atom/ME coul kspace
+variable	epot atom c_coul/q
+fix			conp all null_print
+compute 	Q all property/atom q
+compute		Qsum ele reduce sum c_Q
+
+thermo_style	custom step cpu evdwl ecoul elong pe ke etotal c_Qsum f_conp
+
+thermo          1
+thermo_modify   flush yes
+
+reset_timestep	0
+write_dump 		all atom init.lammpstrj
+
+dump			1 all custom 1 ele.lammpstrj id type xu yu zu q v_epot c_coul
+unfix			conp
+fix				conp all conp/ME 1 cg metal 1 0 metal 2 1 pair on tol_style rel_B selfGG on first off neutrality on matrix ./a0.binmat none debug 0 units eV 
+run				10
+
+run				10