diff --git a/lib/qmmm/example-ec/README b/lib/qmmm/example-ec/README
new file mode 100644
index 0000000000..907b24f0e5
--- /dev/null
+++ b/lib/qmmm/example-ec/README
@@ -0,0 +1 @@
+This directory contains an example for the QE-LAMMPS electrostatic coupling
diff --git a/lib/qmmm/example-ec/mm-master/data.water b/lib/qmmm/example-ec/mm-master/data.water
new file mode 100644
index 0000000000..de9be632f1
--- /dev/null
+++ b/lib/qmmm/example-ec/mm-master/data.water
@@ -0,0 +1,233 @@
+LAMMPS data file for water
+
+96 atoms
+62 bonds
+31 angles
+0 dihedrals
+0 impropers
+
+2 atom types
+1 bond types
+1 angle types
+0 dihedral types
+0 improper types
+
+0.0 9.865 xlo xhi
+0.0 9.865 ylo yhi
+0.0 9.865 zlo zhi
+
+Masses
+
+1 15.9994
+2 1.008
+
+Pair Coeffs
+
+1 0.102 3.188
+2 0.000 0.000
+
+Bond Coeffs
+
+1 450 0.9572
+
+Angle Coeffs
+
+1 55.0 104.52
+
+Atoms
+
+1 0 1 -0.83400 -4.943157 4.999555 1.106073
+2 0 2 0.41700 -3.989383 5.319684 0.882671
+3 0 2 0.41700 -4.970859 4.118886 0.645414
+4 0 1 -0.83400 0.087651 3.997966 0.245184
+5 0 2 0.41700 -0.189448 3.238564 0.737637
+6 0 2 0.41700 0.340165 3.716546 -0.646859
+7 0 1 -0.83400 -1.476825 2.573003 3.969964
+8 0 2 0.41700 -2.476262 2.342909 3.971242
+9 0 2 0.41700 -1.177059 2.137822 4.797386
+10 0 1 -0.83400 -2.866718 -2.698567 -5.842805
+11 0 2 0.41700 -2.116039 -2.563955 -6.460863
+12 0 2 0.41700 -2.633035 -3.566300 -5.365619
+13 0 1 -0.83400 4.305354 0.916065 2.310797
+14 0 2 0.41700 4.681590 1.456886 1.564890
+15 0 2 0.41700 4.477897 -0.001266 2.162118
+16 0 1 -0.83400 3.140624 -2.958877 0.699556
+17 0 2 0.41700 2.416048 -3.267548 1.282072
+18 0 2 0.41700 3.733007 -3.780312 0.657627
+19 0 1 -0.83400 -2.702605 -5.503344 -2.185117
+20 0 2 0.41700 -2.503651 -6.454759 -1.864686
+21 0 2 0.41700 -2.445484 -4.875090 -1.412444
+22 0 1 -0.83400 -0.499359 1.396504 -3.109410
+23 0 2 0.41700 -0.051681 2.161550 -2.706675
+24 0 2 0.41700 -1.148357 1.125379 -2.447316
+25 0 1 0.00000 4.890520 4.325756 3.842052
+26 0 2 0.00000 3.893761 4.308535 3.950637
+27 0 2 0.00000 4.946166 4.514250 2.851741
+28 0 1 -0.83400 5.691644 1.713787 4.310484
+29 0 2 0.41700 5.228679 2.581555 4.361998
+30 0 2 0.41700 5.119255 1.176301 3.635805
+31 0 1 -0.83400 0.560959 0.041910 -5.382932
+32 0 2 0.41700 1.221529 -0.722558 -5.312134
+33 0 2 0.41700 -0.033504 0.016189 -4.590395
+34 0 1 -0.83400 -0.740775 1.579130 1.430754
+35 0 2 0.41700 0.200064 1.382700 1.565649
+36 0 2 0.41700 -0.918129 1.879209 2.375874
+37 0 1 -0.83400 3.602330 -0.138439 -3.581327
+38 0 2 0.41700 4.487536 -0.216376 -4.000513
+39 0 2 0.41700 3.049262 -0.796203 -4.061640
+40 0 1 -0.83400 -2.574131 1.816065 -0.773020
+41 0 2 0.41700 -1.984990 1.759512 0.021520
+42 0 2 0.41700 -2.623056 0.813950 -0.951715
+43 0 1 -0.83400 -0.681860 -2.105217 2.617966
+44 0 2 0.41700 0.075591 -2.677482 2.470155
+45 0 2 0.41700 -0.381447 -1.260528 3.119035
+46 0 1 -0.83400 0.877670 3.520059 -2.346170
+47 0 2 0.41700 0.962603 4.130609 -3.093700
+48 0 2 0.41700 1.694708 2.956694 -2.260009
+49 0 1 -0.83400 4.626681 -5.379887 -3.195904
+50 0 2 0.41700 5.384273 -5.281869 -2.664131
+51 0 2 0.41700 4.959718 -5.195755 -4.090586
+52 0 1 -0.83400 -2.975363 -0.549128 -4.157351
+53 0 2 0.41700 -3.005586 -1.347160 -4.749504
+54 0 2 0.41700 -3.484397 0.188753 -4.601707
+55 0 1 -0.83400 -1.784475 4.961314 -4.576682
+56 0 2 0.41700 -1.799259 4.090209 -5.083548
+57 0 2 0.41700 -2.115771 4.808141 -3.667451
+58 0 1 -0.83400 3.259544 2.452140 -2.230180
+59 0 2 0.41700 3.323170 1.530411 -2.542184
+60 0 2 0.41700 3.802574 3.049282 -2.844435
+61 0 1 -0.83400 1.201227 -3.873074 1.979232
+62 0 2 0.41700 0.666072 -4.403011 1.263244
+63 0 2 0.41700 1.518668 -4.606497 2.643697
+64 0 1 -0.83400 1.656255 1.671444 2.585800
+65 0 2 0.41700 2.558345 1.396868 2.334225
+66 0 2 0.41700 1.332188 1.089240 3.372965
+67 0 1 -0.83400 2.403906 -1.938370 -5.265845
+68 0 2 0.41700 2.088628 -2.761173 -4.852894
+69 0 2 0.41700 3.112550 -2.143084 -5.990367
+70 0 1 -0.83400 6.671015 -0.695457 -1.582148
+71 0 2 0.41700 5.710948 -0.796794 -1.184378
+72 0 2 0.41700 6.545527 -0.771012 -2.574381
+73 0 1 -0.83400 -5.424609 -1.825624 2.814190
+74 0 2 0.41700 -4.617447 -2.210882 3.171264
+75 0 2 0.41700 -5.776719 -2.412234 2.075929
+76 0 1 -0.83400 1.150487 -4.096740 5.844391
+77 0 2 0.41700 1.076286 -3.915393 6.837958
+78 0 2 0.41700 0.183470 -4.044319 5.594055
+79 0 1 -0.83400 2.061664 4.194185 3.777119
+80 0 2 0.41700 1.882571 3.326557 3.243961
+81 0 2 0.41700 1.683407 4.114458 4.646069
+82 0 1 -0.83400 -2.311755 -4.122312 0.194948
+83 0 2 0.41700 -1.444386 -4.631613 0.333538
+84 0 2 0.41700 -2.118545 -3.162947 0.233986
+85 0 1 -0.83400 1.118351 -3.252459 -1.395623
+86 0 2 0.41700 0.435993 -2.622296 -1.064746
+87 0 2 0.41700 1.972678 -3.141898 -0.956755
+88 0 1 -0.83400 4.038733 -0.963636 -0.898121
+89 0 2 0.41700 3.616635 -1.752805 -0.471089
+90 0 2 0.41700 3.665491 -0.726014 -1.803310
+91 0 1 -0.83400 -0.910973 -1.540333 -0.388194
+92 0 2 0.41700 -1.741083 -1.200928 -0.798897
+93 0 2 0.41700 -0.901836 -1.451834 0.541945
+94 0 1 -0.83400 4.850315 2.494782 0.151704
+95 0 2 0.41700 4.126910 2.456315 -0.566034
+96 0 2 0.41700 5.642328 2.128654 -0.307363
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+3 1 4 5
+4 1 4 6
+5 1 7 8
+6 1 7 9
+7 1 10 11
+8 1 10 12
+9 1 13 14
+10 1 13 15
+11 1 16 17
+12 1 16 18
+13 1 19 20
+14 1 19 21
+15 1 22 23
+16 1 22 24
+17 1 28 29
+18 1 28 30
+19 1 31 32
+20 1 31 33
+21 1 34 35
+22 1 34 36
+23 1 37 38
+24 1 37 39
+25 1 40 41
+26 1 40 42
+27 1 43 44
+28 1 43 45
+29 1 46 47
+30 1 46 48
+31 1 49 50
+32 1 49 51
+33 1 52 53
+34 1 52 54
+35 1 55 56
+36 1 55 57
+37 1 58 59
+38 1 58 60
+39 1 61 62
+40 1 61 63
+41 1 64 65
+42 1 64 66
+43 1 67 68
+44 1 67 69
+45 1 70 71
+46 1 70 72
+47 1 73 74
+48 1 73 75
+49 1 76 77
+50 1 76 78
+51 1 79 80
+52 1 79 81
+53 1 82 83
+54 1 82 84
+55 1 85 86
+56 1 85 87
+57 1 88 89
+58 1 88 90
+59 1 91 92
+60 1 91 93
+61 1 94 95
+62 1 94 96
+
+Angles
+
+1 1 2 1 3
+2 1 5 4 6
+3 1 8 7 9
+4 1 11 10 12
+5 1 14 13 15
+6 1 17 16 18
+7 1 20 19 21
+8 1 23 22 24
+9 1 29 28 30
+10 1 32 31 33
+11 1 35 34 36
+12 1 38 37 39
+13 1 41 40 42
+14 1 44 43 45
+15 1 47 46 48
+16 1 50 49 51
+17 1 53 52 54
+18 1 56 55 57
+19 1 59 58 60
+20 1 62 61 63
+21 1 65 64 66
+22 1 68 67 69
+23 1 71 70 72
+24 1 74 73 75
+25 1 77 76 78
+26 1 80 79 81
+27 1 83 82 84
+28 1 86 85 87
+29 1 89 88 90
+30 1 92 91 93
+31 1 95 94 96
diff --git a/lib/qmmm/example-ec/mm-master/water.in b/lib/qmmm/example-ec/mm-master/water.in
new file mode 100644
index 0000000000..7cf31a411d
--- /dev/null
+++ b/lib/qmmm/example-ec/mm-master/water.in
@@ -0,0 +1,31 @@
+units real
+neigh_modify delay 0 every 1 check yes
+atom_style full
+bond_style harmonic
+angle_style harmonic
+pair_style lj/cut/coul/long 10.0
+pair_modify mix arithmetic
+kspace_style pppm 1e-4
+special_bonds amber
+
+atom_modify sort 0 0
+
+read_data data.water
+
+timestep 1.
+
+dump 1 all custom 1 dump.lammpstrj id element xu yu zu
+dump 2 all custom 1 dump.force id element fx fy fz
+dump 3 all xyz 1 dump.xyz
+dump_modify 1 element O H
+dump_modify 2 element O H
+
+thermo_style multi
+thermo 1
+
+group wat id 25:27
+
+fix 1 wat qmmm
+
+fix 2 all nvt temp 300.0 300.0 70.0
+fix 3 all shake 0.0001 20 0 b 1 a 1
diff --git a/lib/qmmm/example-ec/mm-slave/data.single_water b/lib/qmmm/example-ec/mm-slave/data.single_water
new file mode 100644
index 0000000000..d830b94990
--- /dev/null
+++ b/lib/qmmm/example-ec/mm-slave/data.single_water
@@ -0,0 +1,33 @@
+LAMMPS data file for water
+
+3 atoms
+0 bonds
+0 angles
+0 dihedrals
+0 impropers
+
+2 atom types
+0 bond types
+0 angle types
+0 dihedral types
+0 improper types
+
+0.0 9.865 xlo xhi
+0.0 9.865 ylo yhi
+0.0 9.865 zlo zhi
+
+Masses
+
+1 15.9994
+2 1.008
+
+Pair Coeffs
+
+1 0.102 3.188
+2 0.000 0.000
+
+Atoms
+
+1 0 1 0.00000 4.890520 4.325756 3.842052
+2 0 2 0.00000 3.893761 4.308535 3.950637
+3 0 2 0.00000 4.946166 4.514250 2.851741
diff --git a/lib/qmmm/example-ec/mm-slave/water_single.in b/lib/qmmm/example-ec/mm-slave/water_single.in
new file mode 100644
index 0000000000..8ce88603fb
--- /dev/null
+++ b/lib/qmmm/example-ec/mm-slave/water_single.in
@@ -0,0 +1,28 @@
+units real
+neigh_modify delay 0 every 1 check yes
+atom_style full
+bond_style harmonic
+angle_style harmonic
+pair_style lj/cut/coul/cut 10.0
+pair_modify mix arithmetic
+kspace_style none
+special_bonds amber
+
+
+atom_modify sort 0 0
+
+read_data data.single_water
+
+timestep 1.
+
+
+
+dump 1 all xyz 1 dump.xyz
+
+thermo_style multi
+thermo 1
+thermo_modify flush yes
+
+
+
+fix 1 all qmmm
diff --git a/lib/qmmm/example-ec/qm-pw/pseudo/H.blyp-vbc.UPF b/lib/qmmm/example-ec/qm-pw/pseudo/H.blyp-vbc.UPF
new file mode 100644
index 0000000000..3d7bbff0fc
--- /dev/null
+++ b/lib/qmmm/example-ec/qm-pw/pseudo/H.blyp-vbc.UPF
@@ -0,0 +1,359 @@
+
+Generated using ld1 code
+Author: P. Giannozzi Generation date: 2001
+Info: Hydrogen BLYP 1s1 local VonBarth-Car
+ 0 The Pseudo was generated with a Non-Relativistic Calculation
+ 0.00000000000E+00 Local Potential cutoff radius
+nl pn l occ Rcut Rcut US E pseu
+1S 0 0 1.00 0.94000000000 0.00000000000 0.00000000000
+
+
+
+
+ 0 Version Number
+ H Element
+ NC Norm - Conserving pseudopotential
+ F Nonlinear Core Correction
+ SLA LYP B88 BLYP BLYP Exchange-Correlation functional
+ 1.00000000000 Z valence
+ 0.00000000000 Total energy
+ 60.000000 240.00000 Suggested cutoff for wfc and rho
+ -1 Max angular momentum component
+ 243 Number of points in mesh
+ 1 0 Number of Wavefunctions, Number of Projectors
+ Wavefunctions nl l occ
+ 1S 0 1.00
+
+
+
+
+
+ 3.35462627903E-04 3.52662164628E-04 3.70743540459E-04 3.89751968253E-04
+ 4.09734978980E-04 4.30742540576E-04 4.52827182887E-04 4.76044129022E-04
+ 5.00451433441E-04 5.26110127116E-04 5.53084370148E-04 5.81441612194E-04
+ 6.11252761130E-04 6.42592360356E-04 6.75538775194E-04 7.10174388843E-04
+ 7.46585808377E-04 7.84864081311E-04 8.25104923266E-04 8.67408957307E-04
+ 9.11881965555E-04 9.58635153694E-04 1.00778542905E-03 1.05945569291E-03
+ 1.11377514784E-03 1.17087962079E-03 1.23091190267E-03 1.29402210547E-03
+ 1.36036803755E-03 1.43011559831E-03 1.50343919298E-03 1.58052216874E-03
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+ 2.02943063630E-03 2.13348177004E-03 2.24286771949E-03 2.35786200649E-03
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+ 4.47011844933E+01 4.69930632316E+01 4.94024491055E+01 5.19353668348E+01
+ 5.45981500331E+01 5.73974570454E+01 6.03402875974E+01
+
+
+ 1.67731313951E-05 1.76331082314E-05 1.85371770230E-05 1.94875984126E-05
+ 2.04867489490E-05 2.15371270288E-05 2.26413591443E-05 2.38022064511E-05
+ 2.50225716720E-05 2.63055063558E-05 2.76542185074E-05 2.90720806097E-05
+ 3.05626380565E-05 3.21296180178E-05 3.37769387597E-05 3.55087194421E-05
+ 3.73292904188E-05 3.92432040655E-05 4.12552461633E-05 4.33704478654E-05
+ 4.55940982777E-05 4.79317576847E-05 5.03892714524E-05 5.29727846454E-05
+ 5.56887573922E-05 5.85439810396E-05 6.15455951337E-05 6.47011052733E-05
+ 6.80184018774E-05 7.15057799154E-05 7.51719596489E-05 7.90261084368E-05
+ 8.30778636587E-05 8.73373568131E-05 9.18152388514E-05 9.65227068114E-05
+ 1.01471531815E-04 1.06674088502E-04 1.12143385974E-04 1.17893100325E-04
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diff --git a/lib/qmmm/example-ec/qm-pw/pseudo/H.pbe-van_ak.UPF b/lib/qmmm/example-ec/qm-pw/pseudo/H.pbe-van_ak.UPF
new file mode 100644
index 0000000000..46f37a8862
--- /dev/null
+++ b/lib/qmmm/example-ec/qm-pw/pseudo/H.pbe-van_ak.UPF
@@ -0,0 +1,1088 @@
+
+Generated using Vanderbilt code, version 7 3 4
+Author: unknown Generation date: 4 3 5
+Automatically converted from original format
+ 0 The Pseudo was generated with a Non-Relativistic Calculation
+ 8.00000000000E-01 Local Potential cutoff radius
+nl pn l occ Rcut Rcut US E pseu
+1S 1 0 1.00 10.00000000000 0.80000000000 -0.47719090823
+
+
+
+
+ 0 Version Number
+ H Element
+ US Ultrasoft pseudopotential
+ F Nonlinear Core Correction
+ SLA PW PBE PBE PBE Exchange-Correlation functional
+ 1.00000000000 Z valence
+ -0.91748955061 Total energy
+ 0.0000000 0.0000000 Suggested cutoff for wfc and rho
+ 0 Max angular momentum component
+ 615 Number of points in mesh
+ 1 1 Number of Wavefunctions, Number of Projectors
+ Wavefunctions nl l occ
+ 1S 0 1.00
+
+
+
+
+
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+ 1.64547292201E-01 1.64699133271E-01 1.64720077158E-01 1.64602004432E-01
+ 1.64336448565E-01 1.63914584098E-01 1.63327222269E-01 1.62564799237E-01
+ 1.61617372735E-01 1.60474612992E-01 1.59125798629E-01 1.57559811370E-01
+ 1.55765133065E-01 1.53729842535E-01 1.51441616200E-01 1.48887727054E-01
+ 1.46055049785E-01 1.42930062288E-01 1.39498856591E-01 1.35747144796E-01
+ 1.31660274889E-01 1.27223244117E-01 1.22420720033E-01 1.17237063081E-01
+ 1.11656354246E-01 1.05662428353E-01 9.92389110365E-02 9.23692626450E-02
+ 8.50368287139E-02 7.72248958744E-02 6.89167565051E-02 6.00957832382E-02
+ 5.07455066878E-02 4.08497105938E-02 3.03925313413E-02 1.93585715565E-02
+ 7.73302585206E-03 -4.49818183856E-03 -1.73482443930E-02 -3.08293045997E-02
+ -4.49522711724E-02 -5.97266172811E-02 -7.51601609190E-02 -9.12588260975E-02
+ -1.08026382081E-01 -1.25464162300E-01 -1.43570759003E-01 -1.62341693864E-01
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+ -2.65742856198E-01 -2.88185761124E-01 -3.11142465127E-01 -3.34568838960E-01
+ -3.58413477373E-01 -3.82617086084E-01 -4.07111839840E-01 -4.31820715606E-01
+ -4.56656800678E-01 -4.81522580709E-01 -5.06309211152E-01 -5.30895776272E-01
+ -5.55148542903E-01 -5.78920216079E-01 -6.02049205069E-01 -6.24358911416E-01
+ -6.45657050119E-01 -6.65735021238E-01 -6.84367345118E-01 -7.01311187020E-01
+ -7.16305987057E-01 -7.29073228230E-01 -7.39316368124E-01 -7.46720970324E-01
+ -7.50955073105E-01 -7.51669838468E-01 -7.48500530085E-01 -7.41067872446E-01
+ -7.28979851601E-01 -7.11834021024E-01 -6.89220384714E-01 -6.60724933072E-01
+ -6.25933915379E-01 -5.84438936080E-01 -5.35842968546E-01 -4.79767382657E-01
+ -4.15860086092E-01 -3.43804878681E-01 -2.63332117690E-01 -1.74230786903E-01
+ -7.63620498712E-02 3.03256449056E-02 1.45779865687E-01 2.69825895445E-01
+ 4.02146861036E-01 5.42262386945E-01 6.89505943687E-01 8.43001159888E-01
+ 1.00163749269E+00 1.16404580984E+00 1.32857463452E+00 1.49326805234E+00
+ 1.65584658336E+00 1.81369270018E+00 1.96384313160E+00 2.10299065643E+00
+ 2.22749877501E+00 2.33343347862E+00 2.41661734089E+00 2.47271237141E+00
+ 2.49733953114E+00 2.48624456854E+00 2.43552194255E+00 2.34191112413E+00
+ 2.20318258931E+00 2.01863442423E+00 1.78972476970E+00 1.52087046786E+00
+ 1.22044836181E+00 9.02043249580E-01 5.85992563134E-01 3.01313196721E-01
+ 8.78665449565E-02 9.64289963405E-04 -9.41616229595E-05 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+
+
+ 1 Number of nonzero Dij
+ 1 1 -4.63365067404E-01
+
+
+ 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
+
+ 1 8.00000000000E-01
+
+ 1 1 0 i j (l(j))
+ 2.69417219665E-01 Q_int
+ 0.00000000000E+00 1.98808187842E-08 8.08884214134E-08 1.85132115685E-07
+ 3.34805748427E-07 5.32190821646E-07 7.79659719510E-07 1.07967905003E-06
+ 1.43481310548E-06 1.84772744559E-06 2.32119260805E-06 2.85808795043E-06
+ 3.46140562840E-06 4.13425471484E-06 4.87986546482E-06 5.70159373149E-06
+ 6.60292553823E-06 7.58748181237E-06 8.65902328623E-06 9.82145557126E-06
+ 1.10788344113E-05 1.24353711212E-05 1.38954382172E-05 1.54635752460E-05
+ 1.71444948189E-05 1.89430888589E-05 2.08644350670E-05 2.29138036170E-05
+ 2.50966640849E-05 2.74186926225E-05 2.98857793830E-05 3.25040362069E-05
+ 3.52798045785E-05 3.82196638614E-05 4.13304398228E-05 4.46192134567E-05
+ 4.80933301164E-05 5.17604089676E-05 5.56283527714E-05 5.97053580110E-05
+ 6.39999253719E-05 6.85208705896E-05 7.32773356754E-05 7.82788005361E-05
+ 8.35350949985E-05 8.90564112543E-05 9.48533167396E-05 1.00936767464E-04
+ 1.07318121804E-04 1.14009154777E-04 1.21022072818E-04 1.28369529060E-04
+ 1.36064639159E-04 1.44120997663E-04 1.52552694950E-04 1.61374334762E-04
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+ 4.08349337797E-03 4.24232918442E-03 4.40697111776E-03 4.57762361751E-03
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+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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+
+ 1.10739040530E+01 -5.29486839031E+01 -2.22756670672E+01 9.91102229647E+02
+ -3.91701838185E+03 7.26084796796E+03 -6.62951142087E+03 2.39291313101E+03
+
+
+
+
+
+
+1S 0 1.00 Wavefunction
+ 0.00000000000E+00 5.62074492579E-05 1.13375685884E-04 1.71521132467E-04
+ 2.30660492333E-04 2.90810754272E-04 3.51989197408E-04 4.14213396161E-04
+ 4.77501225289E-04 5.41870865018E-04 6.07340806258E-04 6.73929855911E-04
+ 7.41657142261E-04 8.10542120468E-04 8.80604578149E-04 9.51864641049E-04
+ 1.02434277882E-03 1.09805981089E-03 1.17303691243E-03 1.24929562043E-03
+ 1.32685783990E-03 1.40574585009E-03 1.48598231094E-03 1.56759026954E-03
+ 1.65059316678E-03 1.73501484400E-03 1.82087954989E-03 1.90821194740E-03
+ 1.99703712083E-03 2.08738058300E-03 2.17926828260E-03 2.27272661156E-03
+ 2.36778241266E-03 2.46446298721E-03 2.56279610286E-03 2.66281000155E-03
+ 2.76453340760E-03 2.86799553597E-03 2.97322610054E-03 3.08025532271E-03
+ 3.18911393998E-03 3.29983321478E-03 3.41244494339E-03 3.52698146508E-03
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diff --git a/lib/qmmm/example-ec/qm-pw/pseudo/O.blyp-mt.UPF b/lib/qmmm/example-ec/qm-pw/pseudo/O.blyp-mt.UPF
new file mode 100644
index 0000000000..1353c41cd0
--- /dev/null
+++ b/lib/qmmm/example-ec/qm-pw/pseudo/O.blyp-mt.UPF
@@ -0,0 +1,557 @@
+
+Generated using ld1 code (trou)
+Author: P. Giannozzi Generation date: 2001
+Info: Oxygen BLYP 2s2 2p4 l=1 local Martins-Troullier
+ 0 The Pseudo was generated with a Non-Relativistic Calculation
+ 0.00000000000E+00 Local Potential cutoff radius
+nl pn l occ Rcut Rcut US E pseu
+2S 0 0 2.00 1.31000000000 0.00000000000 0.00000000000
+2P 0 1 4.00 1.31000000000 0.00000000000 0.00000000000
+
+
+
+
+ 0 Version Number
+ O Element
+ NC Norm - Conserving pseudopotential
+ F Nonlinear Core Correction
+ SLA LYP B88 BLYP BLYP Exchange-Correlation functional
+ 6.00000000000 Z valence
+ 0.00000000000 Total energy
+ 0.0000000 0.0000000 Suggested cutoff for wfc and rho
+ 0 Max angular momentum component
+ 285 Number of points in mesh
+ 2 1 Number of Wavefunctions, Number of Projectors
+ Wavefunctions nl l occ
+ 2S 0 2.00
+ 2P 1 4.00
+
+
+
+
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diff --git a/lib/qmmm/example-ec/qm-pw/pseudo/O.pbe-van_bm.UPF b/lib/qmmm/example-ec/qm-pw/pseudo/O.pbe-van_bm.UPF
new file mode 100644
index 0000000000..a8fb8db74e
--- /dev/null
+++ b/lib/qmmm/example-ec/qm-pw/pseudo/O.pbe-van_bm.UPF
@@ -0,0 +1,3655 @@
+
+Generated using Vanderbilt code, version 7 3 4
+Author: Bernd Meyer Generation date: 10 2 2003
+Automatically converted from original format
+ 0 The Pseudo was generated with a Non-Relativistic Calculation
+ 1.00000000000E+00 Local Potential cutoff radius
+nl pn l occ Rcut Rcut US E pseu
+2S 2 0 2.00 10.00000000000 1.10000000000 -1.75764501902
+2P 2 1 4.00 10.00000000000 1.10000000000 -0.66424535521
+
+
+
+
+ 0 Version Number
+ O Element
+ US Ultrasoft pseudopotential
+ F Nonlinear Core Correction
+ SLA PW PBE PBE PBE Exchange-Correlation functional
+ 6.00000000000 Z valence
+ -31.58339463984 Total energy
+ 25.000000 100.0000000 Suggested cutoff for wfc and rho
+ 1 Max angular momentum component
+ 737 Number of points in mesh
+ 2 4 Number of Wavefunctions, Number of Projectors
+ Wavefunctions nl l occ
+ 2S 0 2.00
+ 2P 1 4.00
+
+
+
+
+
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+
+
+ 4 1 Beta L
+ 507
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+ 5.51220905794E-01 5.85876272229E-01 6.20396438739E-01 6.54547803615E-01
+ 6.88072660279E-01 7.20688737996E-01 7.52089027497E-01 7.81941952726E-01
+ 8.09891955094E-01 8.35560564391E-01 8.58548035509E-01 8.78435636587E-01
+ 8.94788678520E-01 9.07160379994E-01 9.15096663300E-01 9.18141976850E-01
+ 9.15846236216E-01 9.07772968856E-01 8.93508735853E-01 8.72673886361E-01
+ 8.44934676171E-01 8.10016748569E-01 7.67719933696E-01 7.17934268035E-01
+ 6.60657069520E-01 5.96010821813E-01 5.24261524579E-01 4.45837051454E-01
+ 3.61344924916E-01 2.71588765564E-01 1.77582504302E-01 8.05612598142E-02
+ -1.80124145083E-02 -1.16448415759E-01 -2.12836815592E-01 -3.05065320515E-01
+ -3.90848528561E-01 -4.67771151568E-01 -5.33347402535E-01 -5.85098659736E-01
+ -6.20651269072E-01 -6.37855878399E-01 -6.34928943624E-01 -6.10615931670E-01
+ -5.64374179284E-01 -4.96571255280E-01 -4.08691917429E-01 -3.03543260675E-01
+ -1.85443344394E-01 -6.03734283209E-02 6.39320268691E-02 1.77990078035E-01
+ 2.70708194758E-01 3.29703492552E-01 3.41853893827E-01 2.94135366204E-01
+ 1.74796659931E-01 -2.50886299350E-02 -3.09678551696E-01 -6.76060951314E-01
+ -1.11170577980E+00 -1.59191029211E+00 -2.07766952278E+00 -2.51469372585E+00
+ -2.83471822501E+00 -2.96086082702E+00 -2.82208898700E+00 -2.37158778280E+00
+ -1.62708145582E+00 -7.30222636508E-01 -8.01171021685E-02 7.21630605736E-03
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+
+
+ 6 Number of nonzero Dij
+ 1 1 1.83805224452E+00
+ 1 2 1.07797562917E+00
+ 2 2 -1.69978033594E+00
+ 3 3 5.94767882493E+01
+ 3 4 -5.64537358741E+01
+ 4 4 5.32735736067E+01
+
+
+ 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
+
+ 1 8.00000000000E-01
+ 2 8.00000000000E-01
+ 3 8.00000000000E-01
+
+ 1 1 0 i j (l(j))
+ -3.29468218357E-01 Q_int
+ 0.00000000000E+00 -3.68355830490E-10 -1.49871706705E-09 -3.43016551532E-09
+ -6.20334943691E-09 -9.86054130209E-09 -1.44456975978E-08 -2.00045207628E-08
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+ -6.41337171487E-08 -7.66004411900E-08 -9.04153207067E-08 -1.05640536487E-07
+ -1.22340681591E-07 -1.40582849113E-07 -1.60436723043E-07 -1.81974672342E-07
+ -2.05271848348E-07 -2.30406285614E-07 -2.57459006312E-07 -2.86514128324E-07
+ -3.17658977137E-07 -3.50984201697E-07 -3.86583894337E-07 -4.24555714938E-07
+ -4.65001019459E-07 -5.08024992998E-07 -5.53736787528E-07 -6.02249664494E-07
+ -6.53681142410E-07 -7.08153149657E-07 -7.65792182648E-07 -8.26729469549E-07
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diff --git a/lib/qmmm/example-ec/qm-pw/water.in b/lib/qmmm/example-ec/qm-pw/water.in
new file mode 100644
index 0000000000..225742292a
--- /dev/null
+++ b/lib/qmmm/example-ec/qm-pw/water.in
@@ -0,0 +1,45 @@
+&CONTROL
+title="QMMM"
+calculation='md',
+restart_mode = 'from_scratch',
+tprnfor=.t.,
+prefix='ms2',
+pseudo_dir='pseudo'
+nstep = 200,
+tqmmm = .true.
+/
+
+&SYSTEM
+ibrav = 1,
+celldm(1) = 18.642155649244,
+celldm(2) = 1.,
+celldm(3) = 1.,
+celldm(4) = 0.,
+celldm(5) = 0.,
+celldm(6) = 0.,
+nat = 3,
+ntyp = 2,
+ecutwfc = 25.0 ,
+ecutrho = 250.0 ,
+/
+
+&ELECTRONS
+conv_thr = 1.D-6,
+/
+
+&IONS
+ion_positions = 'default'
+/
+
+ATOMIC_SPECIES
+O 16.0000 O.pbe-van_bm.UPF
+H 1.0000 H.pbe-van_ak.UPF
+#O 16.0000 O.blyp-mt.UPF
+#H 1.0000 H.blyp-vbc.UPF
+
+ATOMIC_POSITIONS angstrom
+O 4.890520 4.325756 3.842052
+H 3.893761 4.308535 3.950637
+H 4.946166 4.514250 2.851741
+
+K_POINTS gamma
diff --git a/lib/qmmm/example-ec/qmmm.inp b/lib/qmmm/example-ec/qmmm.inp
new file mode 100644
index 0000000000..c4348f912c
--- /dev/null
+++ b/lib/qmmm/example-ec/qmmm.inp
@@ -0,0 +1,24 @@
+# configuration file for QMMM wrapper
+
+#mode mech # coupling choices: o(ff), m(echanical), e(lectrostatic)
+mode e # coupling choices: o(ff), m(echanical), e(lectrostatic)
+handle qmmm # name of sysv shmem handle
+steps 100 # number of QM/MM (MD) steps
+verbose 1
+restart water.restart # checkpoint/restart file to write out at end
+
+# QM system config
+qmdir qm-pw # directory to run QM system in
+qminp water.in # input file for QM code
+qmout NULL # output file for QM code (or NULL to print to screen)
+
+# MM master config
+madir mm-master # directory to run MM master in
+mainp water.in # input file for MM master
+maout water.out # output file for MM master (or NULL to print to screen)
+
+# MM slave config
+sldir mm-slave # directory to run MM slave in
+slinp water_single.in # input file for MM slave
+slout water_single.out # output file for MM slave (or NULL to print to screen)
+
diff --git a/lib/qmmm/example-mc/README b/lib/qmmm/example-mc/README
new file mode 100644
index 0000000000..174f8520b1
--- /dev/null
+++ b/lib/qmmm/example-mc/README
@@ -0,0 +1 @@
+This directory contains an example for the mechanic coupling
diff --git a/lib/qmmm/example-mc/mm-master/data.water b/lib/qmmm/example-mc/mm-master/data.water
new file mode 100644
index 0000000000..51cc72136b
--- /dev/null
+++ b/lib/qmmm/example-mc/mm-master/data.water
@@ -0,0 +1,236 @@
+LAMMPS data file for water
+
+96 atoms
+64 bonds
+32 angles
+0 dihedrals
+0 impropers
+
+2 atom types
+1 bond types
+1 angle types
+0 dihedral types
+0 improper types
+
+0.0 9.865 xlo xhi
+0.0 9.865 ylo yhi
+0.0 9.865 zlo zhi
+
+Masses
+
+1 15.9994
+2 1.008
+
+Pair Coeffs
+
+1 0.102 3.188
+2 0.000 0.000
+
+Bond Coeffs
+
+1 450 0.9572
+
+Angle Coeffs
+
+1 55.0 104.52
+
+Atoms
+
+1 0 1 -0.83400 -4.943157 4.999555 1.106073
+2 0 2 0.41700 -3.989383 5.319684 0.882671
+3 0 2 0.41700 -4.970859 4.118886 0.645414
+4 0 1 -0.83400 0.087651 3.997966 0.245184
+5 0 2 0.41700 -0.189448 3.238564 0.737637
+6 0 2 0.41700 0.340165 3.716546 -0.646859
+7 0 1 -0.83400 -1.476825 2.573003 3.969964
+8 0 2 0.41700 -2.476262 2.342909 3.971242
+9 0 2 0.41700 -1.177059 2.137822 4.797386
+10 0 1 -0.83400 -2.866718 -2.698567 -5.842805
+11 0 2 0.41700 -2.116039 -2.563955 -6.460863
+12 0 2 0.41700 -2.633035 -3.566300 -5.365619
+13 0 1 -0.83400 4.305354 0.916065 2.310797
+14 0 2 0.41700 4.681590 1.456886 1.564890
+15 0 2 0.41700 4.477897 -0.001266 2.162118
+16 0 1 -0.83400 3.140624 -2.958877 0.699556
+17 0 2 0.41700 2.416048 -3.267548 1.282072
+18 0 2 0.41700 3.733007 -3.780312 0.657627
+19 0 1 -0.83400 -2.702605 -5.503344 -2.185117
+20 0 2 0.41700 -2.503651 -6.454759 -1.864686
+21 0 2 0.41700 -2.445484 -4.875090 -1.412444
+22 0 1 -0.83400 -0.499359 1.396504 -3.109410
+23 0 2 0.41700 -0.051681 2.161550 -2.706675
+24 0 2 0.41700 -1.148357 1.125379 -2.447316
+25 0 1 -0.83400 4.890520 4.325756 3.842052
+26 0 2 0.41700 3.893761 4.308535 3.950637
+27 0 2 0.41700 4.946166 4.514250 2.851741
+28 0 1 -0.83400 5.691644 1.713787 4.310484
+29 0 2 0.41700 5.228679 2.581555 4.361998
+30 0 2 0.41700 5.119255 1.176301 3.635805
+31 0 1 -0.83400 0.560959 0.041910 -5.382932
+32 0 2 0.41700 1.221529 -0.722558 -5.312134
+33 0 2 0.41700 -0.033504 0.016189 -4.590395
+34 0 1 -0.83400 -0.740775 1.579130 1.430754
+35 0 2 0.41700 0.200064 1.382700 1.565649
+36 0 2 0.41700 -0.918129 1.879209 2.375874
+37 0 1 -0.83400 3.602330 -0.138439 -3.581327
+38 0 2 0.41700 4.487536 -0.216376 -4.000513
+39 0 2 0.41700 3.049262 -0.796203 -4.061640
+40 0 1 -0.83400 -2.574131 1.816065 -0.773020
+41 0 2 0.41700 -1.984990 1.759512 0.021520
+42 0 2 0.41700 -2.623056 0.813950 -0.951715
+43 0 1 -0.83400 -0.681860 -2.105217 2.617966
+44 0 2 0.41700 0.075591 -2.677482 2.470155
+45 0 2 0.41700 -0.381447 -1.260528 3.119035
+46 0 1 -0.83400 0.877670 3.520059 -2.346170
+47 0 2 0.41700 0.962603 4.130609 -3.093700
+48 0 2 0.41700 1.694708 2.956694 -2.260009
+49 0 1 -0.83400 4.626681 -5.379887 -3.195904
+50 0 2 0.41700 5.384273 -5.281869 -2.664131
+51 0 2 0.41700 4.959718 -5.195755 -4.090586
+52 0 1 -0.83400 -2.975363 -0.549128 -4.157351
+53 0 2 0.41700 -3.005586 -1.347160 -4.749504
+54 0 2 0.41700 -3.484397 0.188753 -4.601707
+55 0 1 -0.83400 -1.784475 4.961314 -4.576682
+56 0 2 0.41700 -1.799259 4.090209 -5.083548
+57 0 2 0.41700 -2.115771 4.808141 -3.667451
+58 0 1 -0.83400 3.259544 2.452140 -2.230180
+59 0 2 0.41700 3.323170 1.530411 -2.542184
+60 0 2 0.41700 3.802574 3.049282 -2.844435
+61 0 1 -0.83400 1.201227 -3.873074 1.979232
+62 0 2 0.41700 0.666072 -4.403011 1.263244
+63 0 2 0.41700 1.518668 -4.606497 2.643697
+64 0 1 -0.83400 1.656255 1.671444 2.585800
+65 0 2 0.41700 2.558345 1.396868 2.334225
+66 0 2 0.41700 1.332188 1.089240 3.372965
+67 0 1 -0.83400 2.403906 -1.938370 -5.265845
+68 0 2 0.41700 2.088628 -2.761173 -4.852894
+69 0 2 0.41700 3.112550 -2.143084 -5.990367
+70 0 1 -0.83400 6.671015 -0.695457 -1.582148
+71 0 2 0.41700 5.710948 -0.796794 -1.184378
+72 0 2 0.41700 6.545527 -0.771012 -2.574381
+73 0 1 -0.83400 -5.424609 -1.825624 2.814190
+74 0 2 0.41700 -4.617447 -2.210882 3.171264
+75 0 2 0.41700 -5.776719 -2.412234 2.075929
+76 0 1 -0.83400 1.150487 -4.096740 5.844391
+77 0 2 0.41700 1.076286 -3.915393 6.837958
+78 0 2 0.41700 0.183470 -4.044319 5.594055
+79 0 1 -0.83400 2.061664 4.194185 3.777119
+80 0 2 0.41700 1.882571 3.326557 3.243961
+81 0 2 0.41700 1.683407 4.114458 4.646069
+82 0 1 -0.83400 -2.311755 -4.122312 0.194948
+83 0 2 0.41700 -1.444386 -4.631613 0.333538
+84 0 2 0.41700 -2.118545 -3.162947 0.233986
+85 0 1 -0.83400 1.118351 -3.252459 -1.395623
+86 0 2 0.41700 0.435993 -2.622296 -1.064746
+87 0 2 0.41700 1.972678 -3.141898 -0.956755
+88 0 1 -0.83400 4.038733 -0.963636 -0.898121
+89 0 2 0.41700 3.616635 -1.752805 -0.471089
+90 0 2 0.41700 3.665491 -0.726014 -1.803310
+91 0 1 -0.83400 -0.910973 -1.540333 -0.388194
+92 0 2 0.41700 -1.741083 -1.200928 -0.798897
+93 0 2 0.41700 -0.901836 -1.451834 0.541945
+94 0 1 -0.83400 4.850315 2.494782 0.151704
+95 0 2 0.41700 4.126910 2.456315 -0.566034
+96 0 2 0.41700 5.642328 2.128654 -0.307363
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+3 1 4 5
+4 1 4 6
+5 1 7 8
+6 1 7 9
+7 1 10 11
+8 1 10 12
+9 1 13 14
+10 1 13 15
+11 1 16 17
+12 1 16 18
+13 1 19 20
+14 1 19 21
+15 1 22 23
+16 1 22 24
+17 1 25 26
+18 1 25 27
+19 1 28 29
+20 1 28 30
+21 1 31 32
+22 1 31 33
+23 1 34 35
+24 1 34 36
+25 1 37 38
+26 1 37 39
+27 1 40 41
+28 1 40 42
+29 1 43 44
+30 1 43 45
+31 1 46 47
+32 1 46 48
+33 1 49 50
+34 1 49 51
+35 1 52 53
+36 1 52 54
+37 1 55 56
+38 1 55 57
+39 1 58 59
+40 1 58 60
+41 1 61 62
+42 1 61 63
+43 1 64 65
+44 1 64 66
+45 1 67 68
+46 1 67 69
+47 1 70 71
+48 1 70 72
+49 1 73 74
+50 1 73 75
+51 1 76 77
+52 1 76 78
+53 1 79 80
+54 1 79 81
+55 1 82 83
+56 1 82 84
+57 1 85 86
+58 1 85 87
+59 1 88 89
+60 1 88 90
+61 1 91 92
+62 1 91 93
+63 1 94 95
+64 1 94 96
+
+Angles
+
+1 1 2 1 3
+2 1 5 4 6
+3 1 8 7 9
+4 1 11 10 12
+5 1 14 13 15
+6 1 17 16 18
+7 1 20 19 21
+8 1 23 22 24
+9 1 26 25 27
+10 1 29 28 30
+11 1 32 31 33
+12 1 35 34 36
+13 1 38 37 39
+14 1 41 40 42
+15 1 44 43 45
+16 1 47 46 48
+17 1 50 49 51
+18 1 53 52 54
+19 1 56 55 57
+20 1 59 58 60
+21 1 62 61 63
+22 1 65 64 66
+23 1 68 67 69
+24 1 71 70 72
+25 1 74 73 75
+26 1 77 76 78
+27 1 80 79 81
+28 1 83 82 84
+29 1 86 85 87
+30 1 89 88 90
+31 1 92 91 93
+32 1 95 94 96
diff --git a/lib/qmmm/example-mc/mm-master/water.in b/lib/qmmm/example-mc/mm-master/water.in
new file mode 100644
index 0000000000..9e70ab1b04
--- /dev/null
+++ b/lib/qmmm/example-mc/mm-master/water.in
@@ -0,0 +1,28 @@
+units real
+neigh_modify delay 0 every 1 check yes
+atom_style full
+bond_style harmonic
+angle_style harmonic
+pair_style lj/cut/coul/long 10.0
+pair_modify mix arithmetic
+kspace_style pppm 1e-4
+special_bonds amber
+
+#atom_modify sort 0.0 0
+
+read_data data.water
+
+timestep 1.0
+
+dump 1 all custom 1 dump.lammpstrj id element xu yu zu
+dump_modify 1 element O H
+
+thermo_style multi
+thermo 1
+
+group wat id 25:27
+
+fix 1 wat qmmm
+
+fix 2 all nvt temp 300.0 300.0 70.0
+
diff --git a/lib/qmmm/example-mc/mm-slave/data.single_water b/lib/qmmm/example-mc/mm-slave/data.single_water
new file mode 100644
index 0000000000..d9c2b97e9c
--- /dev/null
+++ b/lib/qmmm/example-mc/mm-slave/data.single_water
@@ -0,0 +1,46 @@
+LAMMPS data file for water
+
+3 atoms
+2 bonds
+1 angles
+
+2 atom types
+1 bond types
+1 angle types
+
+0.0 9.865 xlo xhi
+0.0 9.865 ylo yhi
+0.0 9.865 zlo zhi
+
+Masses
+
+1 15.9994
+2 1.008
+
+Pair Coeffs
+
+1 0.102 3.188
+2 0.000 0.000
+
+Bond Coeffs
+
+1 450 0.9572
+
+Angle Coeffs
+
+1 55.0 104.52
+
+Atoms
+
+1 0 1 -0.8340 4.890520 4.325756 3.842052
+2 0 2 0.41700 3.893761 4.308535 3.950637
+3 0 2 0.41700 4.946166 4.514250 2.851741
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+
+Angles
+
+1 1 2 1 3
diff --git a/lib/qmmm/example-mc/mm-slave/water_single.in b/lib/qmmm/example-mc/mm-slave/water_single.in
new file mode 100644
index 0000000000..50921f1173
--- /dev/null
+++ b/lib/qmmm/example-mc/mm-slave/water_single.in
@@ -0,0 +1,20 @@
+units real
+neigh_modify delay 0 every 1 check yes
+atom_style full
+bond_style harmonic
+angle_style harmonic
+pair_style lj/cut/coul/long 10.0
+pair_modify mix arithmetic
+kspace_style pppm 1e-4
+special_bonds amber
+
+#atom_modify sort 0.0 0
+
+read_data data.single_water
+
+timestep 1.0
+
+thermo_style multi
+thermo 1
+
+fix 1 all qmmm
diff --git a/lib/qmmm/example-mc/qm-pw/pseudo/H.pbe-van_ak.UPF b/lib/qmmm/example-mc/qm-pw/pseudo/H.pbe-van_ak.UPF
new file mode 100644
index 0000000000..46f37a8862
--- /dev/null
+++ b/lib/qmmm/example-mc/qm-pw/pseudo/H.pbe-van_ak.UPF
@@ -0,0 +1,1088 @@
+
+Generated using Vanderbilt code, version 7 3 4
+Author: unknown Generation date: 4 3 5
+Automatically converted from original format
+ 0 The Pseudo was generated with a Non-Relativistic Calculation
+ 8.00000000000E-01 Local Potential cutoff radius
+nl pn l occ Rcut Rcut US E pseu
+1S 1 0 1.00 10.00000000000 0.80000000000 -0.47719090823
+
+
+
+
+ 0 Version Number
+ H Element
+ US Ultrasoft pseudopotential
+ F Nonlinear Core Correction
+ SLA PW PBE PBE PBE Exchange-Correlation functional
+ 1.00000000000 Z valence
+ -0.91748955061 Total energy
+ 0.0000000 0.0000000 Suggested cutoff for wfc and rho
+ 0 Max angular momentum component
+ 615 Number of points in mesh
+ 1 1 Number of Wavefunctions, Number of Projectors
+ Wavefunctions nl l occ
+ 1S 0 1.00
+
+
+
+
+
+ 0.00000000000E+00 4.23708090800E-05 8.54658880079E-05 1.29297617166E-04
+ 1.73878588562E-04 2.19221609446E-04 2.65339705991E-04 3.12246127033E-04
+ 3.59954347880E-04 4.08478074179E-04 4.57831245860E-04 5.08028041132E-04
+ 5.59082880565E-04 6.11010431224E-04 6.63825610891E-04 7.17543592346E-04
+ 7.72179807723E-04 8.27749952951E-04 8.84269992258E-04 9.41756162756E-04
+ 1.00022497911E-03 1.05969323828E-03 1.12017802435E-03 1.18169671342E-03
+ 1.24426697862E-03 1.30790679519E-03 1.37263444560E-03 1.43846852486E-03
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+
+
+
+
+
+ 1 0 Beta L
+ 371
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+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+
+
+ 1 Number of nonzero Dij
+ 1 1 -4.63365067404E-01
+
+
+ 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
+
+ 1 8.00000000000E-01
+
+ 1 1 0 i j (l(j))
+ 2.69417219665E-01 Q_int
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diff --git a/lib/qmmm/example-mc/qm-pw/pseudo/O.pbe-van_bm.UPF b/lib/qmmm/example-mc/qm-pw/pseudo/O.pbe-van_bm.UPF
new file mode 100644
index 0000000000..a8fb8db74e
--- /dev/null
+++ b/lib/qmmm/example-mc/qm-pw/pseudo/O.pbe-van_bm.UPF
@@ -0,0 +1,3655 @@
+
+Generated using Vanderbilt code, version 7 3 4
+Author: Bernd Meyer Generation date: 10 2 2003
+Automatically converted from original format
+ 0 The Pseudo was generated with a Non-Relativistic Calculation
+ 1.00000000000E+00 Local Potential cutoff radius
+nl pn l occ Rcut Rcut US E pseu
+2S 2 0 2.00 10.00000000000 1.10000000000 -1.75764501902
+2P 2 1 4.00 10.00000000000 1.10000000000 -0.66424535521
+
+
+
+
+ 0 Version Number
+ O Element
+ US Ultrasoft pseudopotential
+ F Nonlinear Core Correction
+ SLA PW PBE PBE PBE Exchange-Correlation functional
+ 6.00000000000 Z valence
+ -31.58339463984 Total energy
+ 25.000000 100.0000000 Suggested cutoff for wfc and rho
+ 1 Max angular momentum component
+ 737 Number of points in mesh
+ 2 4 Number of Wavefunctions, Number of Projectors
+ Wavefunctions nl l occ
+ 2S 0 2.00
+ 2P 1 4.00
+
+
+
+
+
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+ 8.09891955094E-01 8.35560564391E-01 8.58548035509E-01 8.78435636587E-01
+ 8.94788678520E-01 9.07160379994E-01 9.15096663300E-01 9.18141976850E-01
+ 9.15846236216E-01 9.07772968856E-01 8.93508735853E-01 8.72673886361E-01
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+ -5.64374179284E-01 -4.96571255280E-01 -4.08691917429E-01 -3.03543260675E-01
+ -1.85443344394E-01 -6.03734283209E-02 6.39320268691E-02 1.77990078035E-01
+ 2.70708194758E-01 3.29703492552E-01 3.41853893827E-01 2.94135366204E-01
+ 1.74796659931E-01 -2.50886299350E-02 -3.09678551696E-01 -6.76060951314E-01
+ -1.11170577980E+00 -1.59191029211E+00 -2.07766952278E+00 -2.51469372585E+00
+ -2.83471822501E+00 -2.96086082702E+00 -2.82208898700E+00 -2.37158778280E+00
+ -1.62708145582E+00 -7.30222636508E-01 -8.01171021685E-02 7.21630605736E-03
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+ 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
+
+
+ 6 Number of nonzero Dij
+ 1 1 1.83805224452E+00
+ 1 2 1.07797562917E+00
+ 2 2 -1.69978033594E+00
+ 3 3 5.94767882493E+01
+ 3 4 -5.64537358741E+01
+ 4 4 5.32735736067E+01
+
+
+ 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
+
+ 1 8.00000000000E-01
+ 2 8.00000000000E-01
+ 3 8.00000000000E-01
+
+ 1 1 0 i j (l(j))
+ -3.29468218357E-01 Q_int
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diff --git a/lib/qmmm/example-mc/qm-pw/water.in b/lib/qmmm/example-mc/qm-pw/water.in
new file mode 100644
index 0000000000..485a652236
--- /dev/null
+++ b/lib/qmmm/example-mc/qm-pw/water.in
@@ -0,0 +1,38 @@
+&CONTROL
+title="QMMM"
+calculation='md',
+restart_mode = 'from_scratch',
+tprnfor=.t.,
+prefix='ms2',
+pseudo_dir='pseudo'
+nstep = 2000,
+tqmmm = .true.
+/
+
+&SYSTEM
+ibrav = 1,
+celldm(1) = 18.642155649244,
+nat = 3,
+ntyp = 2,
+ecutwfc = 25.0 ,
+ecutrho = 250.0 ,
+/
+
+&ELECTRONS
+conv_thr = 1.D-8,
+/
+
+&IONS
+ion_positions = 'default'
+/
+
+ATOMIC_SPECIES
+O 16.0000 O.pbe-van_bm.UPF
+H 1.0000 H.pbe-van_ak.UPF
+
+ATOMIC_POSITIONS angstrom
+O 4.890520 4.325756 3.842052
+H 3.893761 4.308535 3.950637
+H 4.946166 4.514250 2.851741
+
+K_POINTS gamma
diff --git a/lib/qmmm/example-mc/qmmm.inp b/lib/qmmm/example-mc/qmmm.inp
new file mode 100644
index 0000000000..5ddf188dd9
--- /dev/null
+++ b/lib/qmmm/example-mc/qmmm.inp
@@ -0,0 +1,24 @@
+# configuration file for QMMM wrapper
+
+mode mech # coupling choices: o(ff), m(echanical), e(lectrostatic)
+#mode elec # coupling choices: o(ff), m(echanical), e(lectrostatic)
+handle qmmm # name of sysv shmem handle
+steps 100 # number of QM/MM (MD) steps
+verbose 1
+restart water.restart # checkpoint/restart file to write out at end
+
+# QM system config
+qmdir qm-pw # directory to run QM system in
+qminp water.in # input file for QM code
+qmout NULL # output file for QM code (or NULL to print to screen)
+
+# MM master config
+madir mm-master # directory to run MM master in
+mainp water.in # input file for MM master
+maout water.out # output file for MM master (or NULL to print to screen)
+
+# MM slave config
+sldir mm-slave # directory to run MM slave in
+slinp water_single.in # input file for MM slave
+slout water_single.out # output file for MM slave (or NULL to print to screen)
+