diff --git a/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane b/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane
new file mode 100644
index 0000000000..6483512de1
--- /dev/null
+++ b/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane
@@ -0,0 +1,2783 @@
+LAMMPS data file via write_data, version 27 Nov 2018, timestep = 1100100
+
+383 atoms
+8 atom types
+342 bonds
+9 bond types
+562 angles
+14 angle types
+534 dihedrals
+11 dihedral types
+348 impropers
+11 improper types
+
+-5.0514130135769175e-01 1.5783110029075640e+01 xlo xhi
+-8.0620338035756767e-01 1.5482047948350324e+01 ylo yhi
+-8.6275306635756799e-01 1.5425498262350324e+01 zlo zhi
+
+Masses
+
+1 12.0112
+2 12.0112
+3 15.9994
+4 1.00797
+5 1.00797
+6 12.0112
+7 12.0112
+8 1.00797
+
+Pair Coeffs # lj/class2/coul/long
+
+1 lj/class2/coul/long 0.054 4.01
+2 lj/class2/coul/long 0.054 4.01
+3 lj/class2/coul/long 0.24 3.535
+4 lj/class2/coul/long 0.02 2.995
+5 lj/class2/coul/long 0.013 1.098
+6 lj/class2/coul/long 0.054 4.01
+7 lj/class2/coul/long 0.054 4.01
+8 lj/class2/coul/long 0.02 2.995
+
+Bond Coeffs # class2
+
+1 1.53 299.67 -501.77 679.81
+2 1.101 345 -691.89 844.6
+3 1.101 345 -691.89 844.6
+4 1.42 400.395 -835.195 1313.01
+5 0.965 532.506 -1282.9 2004.77
+6 1.53 299.67 -501.77 679.81
+7 1.101 345 -691.89 844.6
+8 1.53 299.67 -501.77 679.81
+9 1.101 345 -691.89 844.6
+
+Angle Coeffs # class2
+
+1 110.77 41.453 -10.604 5.129
+2 107.66 39.641 -12.921 -2.4318
+3 110.77 41.453 -10.604 5.129
+4 111.27 54.5381 -8.3642 -13.0838
+5 107.66 39.641 -12.921 -2.4318
+6 108.728 58.5446 -10.8088 -12.4006
+7 105.8 52.7061 -12.109 -9.8681
+8 110.77 41.453 -10.604 5.129
+9 107.66 39.641 -12.921 -2.4318
+10 112.67 39.516 -7.443 -9.5583
+11 110.77 41.453 -10.604 5.129
+12 110.77 41.453 -10.604 5.129
+13 107.66 39.641 -12.921 -2.4318
+14 112.67 39.516 -7.443 -9.5583
+
+BondBond Coeffs
+
+1 3.3872 1.53 1.101
+2 5.3316 1.101 1.101
+3 3.3872 1.53 1.101
+4 11.4318 1.53 1.42
+5 5.3316 1.101 1.101
+6 23.1979 1.42 1.101
+7 -9.6879 1.42 0.965
+8 3.3872 1.53 1.101
+9 5.3316 1.101 1.101
+10 0 1.53 1.53
+11 3.3872 1.53 1.101
+12 3.3872 1.53 1.101
+13 5.3316 1.101 1.101
+14 0 1.53 1.53
+
+BondAngle Coeffs
+
+1 20.754 11.421 1.53 1.101
+2 18.103 18.103 1.101 1.101
+3 20.754 11.421 1.53 1.101
+4 2.6868 20.4033 1.53 1.42
+5 18.103 18.103 1.101 1.101
+6 55.327 4.6189 1.42 1.101
+7 28.58 18.9277 1.42 0.965
+8 20.754 11.421 1.53 1.101
+9 18.103 18.103 1.101 1.101
+10 8.016 8.016 1.53 1.53
+11 20.754 11.421 1.53 1.101
+12 20.754 11.421 1.53 1.101
+13 18.103 18.103 1.101 1.101
+14 8.016 8.016 1.53 1.53
+
+Dihedral Coeffs # class2
+
+1 -0.1432 0 0.0617 0 -0.1083 0
+2 -0.1435 0 0.253 0 -0.0905 0
+3 -0.6732 0 -0.4778 0 -0.167 0
+4 0.1863 0 -0.4338 0 -0.2121 0
+5 0 0 0.0316 0 -0.1681 0
+6 -0.1432 0 0.0617 0 -0.1083 0
+7 0 0 0.0514 0 -0.143 0
+8 0 0 0.0316 0 -0.1681 0
+9 0 0 0.0316 0 -0.1681 0
+10 -0.1432 0 0.0617 0 -0.1083 0
+11 0 0 0.0514 0 -0.143 0
+
+AngleAngleTorsion Coeffs
+
+1 -12.564 110.77 110.77
+2 -20.2006 110.77 111.27
+3 -12.1038 111.27 105.8
+4 -10.5093 108.728 105.8
+5 -16.164 110.77 112.67
+6 -12.564 110.77 110.77
+7 -22.045 112.67 112.67
+8 -16.164 112.67 110.77
+9 -16.164 112.67 110.77
+10 -12.564 110.77 110.77
+11 -22.045 112.67 112.67
+
+EndBondTorsion Coeffs
+
+1 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
+2 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.101 1.42
+3 -0.58 0.9004 0 0 0.5343 0.9025 1.53 0.965
+4 -1.7554 1.3145 0.2263 0.2493 0.6803 0 1.101 0.965
+5 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53
+6 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
+7 -0.0732 0 0 -0.0732 0 0 1.53 1.53
+8 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101
+9 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101
+10 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
+11 -0.0732 0 0 -0.0732 0 0 1.53 1.53
+
+MiddleBondTorsion Coeffs
+
+1 -14.261 -0.5322 -0.4864 1.53
+2 -16.7975 -1.2296 -0.275 1.53
+3 1.2472 0 0.7485 1.42
+4 0 0.9241 -0.5889 1.42
+5 -14.879 -3.6581 -0.3138 1.53
+6 -14.261 -0.5322 -0.4864 1.53
+7 -17.787 -7.1877 0 1.53
+8 -14.879 -3.6581 -0.3138 1.53
+9 -14.879 -3.6581 -0.3138 1.53
+10 -14.261 -0.5322 -0.4864 1.53
+11 -17.787 -7.1877 0 1.53
+
+BondBond13 Coeffs
+
+1 0 1.101 1.101
+2 0 1.101 1.42
+3 0 1.53 0.965
+4 0 1.101 0.965
+5 0 1.101 1.53
+6 0 1.101 1.101
+7 0 1.53 1.53
+8 0 1.53 1.101
+9 0 1.53 1.101
+10 0 1.101 1.101
+11 0 1.53 1.53
+
+AngleTorsion Coeffs
+
+1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77
+2 2.3668 2.492 -1.0122 -0.1892 0.4918 0.7273 110.77 111.27
+3 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.27 105.8
+4 -3.406 1.6396 0.0737 0 -0.281 -0.5944 108.728 105.8
+5 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67
+6 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77
+7 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67
+8 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77
+9 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77
+10 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77
+11 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67
+
+Improper Coeffs # class2
+
+1 0 0
+2 0 0
+3 0 0
+4 0 0
+5 0 0
+6 0 0
+7 0 0
+8 0 0
+9 0 0
+10 0 0
+11 0 0
+
+AngleAngle Coeffs
+
+1 0.2738 -0.4825 0.2738 110.77 107.66 110.77
+2 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66
+3 0.2738 -0.4825 0.2738 110.77 107.66 110.77
+4 0.1689 2.5926 3.9177 111.27 108.728 110.77
+5 2.4259 2.1283 2.4259 108.728 107.66 108.728
+6 0.2738 -0.4825 0.2738 110.77 107.66 110.77
+7 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66
+8 -1.3199 -1.3199 0.1184 112.67 110.77 110.77
+9 0.2738 -0.4825 0.2738 110.77 107.66 110.77
+10 0.2738 -0.4825 0.2738 110.77 107.66 110.77
+11 -1.3199 -1.3199 0.1184 112.67 110.77 110.77
+
+Atoms # full
+
+266 1 4 5.2999999999999999e-02 1.6864256263249984e+00 3.9338060620105360e+00 2.1660446484538451e+00 3 2 1
+369 3 8 5.2999999999999999e-02 3.3919511835590943e-01 3.0096236406752253e+00 -2.5770783759613225e-01 -6 -4 1
+262 1 1 -1.5900000000000000e-01 6.5498274037974347e-01 4.1907594188897948e+00 2.4050161328305437e+00 3 2 1
+32 1 4 5.2999999999999999e-02 2.7301623259329730e+00 5.8422246585345166e+00 5.5163771763213223e+00 5 -1 -2
+109 1 1 -1.5900000000000000e-01 2.7961551958578061e+00 -2.2969882281549192e-01 3.2188699615959901e+00 3 2 -1
+368 3 8 5.2999999999999999e-02 2.0712023208108077e+00 3.0177796852734509e+00 -5.8999253600034041e-01 -6 -4 1
+265 1 4 5.2999999999999999e-02 3.9700241923613155e-01 3.7910255338969643e+00 3.3987341741926453e+00 3 2 1
+33 1 4 5.2999999999999999e-02 1.2162576164780894e+00 6.7486742879722721e+00 5.3541920309475231e+00 5 -1 -2
+263 1 2 2.7000000000000000e-02 4.8103594949677597e-01 5.7557856279469517e+00 2.3868716152095644e+00 3 2 1
+39 1 3 -5.5710000000000004e-01 2.2521850090997195e+00 1.3947926015289074e+00 6.8621803249373796e+00 1 1 -3
+112 1 4 5.2999999999999999e-02 2.4856857509546786e+00 5.1057788440507146e-01 3.9725913564313755e+00 3 2 -1
+120 1 3 -5.5710000000000004e-01 1.2419834017083919e-01 -2.8040716156599221e-01 5.5372267728894133e+00 2 0 -1
+264 1 3 -5.5710000000000004e-01 7.8020608557254234e-01 6.5188794064615569e+00 1.1877308855805855e+00 3 2 1
+270 1 5 4.2409999999999998e-01 1.7403462539394239e+00 6.4832110763225046e+00 1.1734811625841393e+00 3 2 1
+267 1 4 5.2999999999999999e-02 1.1704177676301275e-02 3.6374346744456014e+00 1.7121920952086365e+00 3 2 1
+268 1 4 5.2999999999999999e-02 1.1685372696766843e+00 6.1221409798979280e+00 3.1734573248995028e+00 3 2 1
+45 1 5 4.2409999999999998e-01 3.0067261615845320e+00 1.7753804307094345e+00 6.4118946885558064e+00 1 1 -3
+31 1 4 5.2999999999999999e-02 2.2064050697036626e+00 6.6971086605071743e+00 7.0117703687360011e+00 5 -1 -2
+126 1 5 4.2409999999999998e-01 9.0902656336434240e-01 2.4613225741733991e-01 5.7163101931818154e+00 2 0 -1
+28 1 1 -1.5900000000000000e-01 2.1879824905767289e+00 6.7120777486652399e+00 5.8681805243073955e+00 5 -1 -2
+114 1 4 5.2999999999999999e-02 2.5999606312665224e+00 1.7579021287431351e-01 2.2402962094249448e+00 3 2 -1
+273 1 3 -5.5710000000000004e-01 3.5334785972957876e+00 6.4187908708259780e+00 8.3840175214941537e-01 3 -2 0
+258 1 4 5.2999999999999999e-02 2.9621482858284094e+00 3.8660247181975240e+00 1.3019528905914020e+01 0 2 -1
+37 1 1 -1.5900000000000000e-01 1.0598521129795269e+00 3.0842438875120148e+00 8.2204006884588523e+00 1 1 -3
+38 1 2 2.7000000000000000e-02 2.1712614298592863e+00 2.1008262983928208e+00 8.0540118733527279e+00 1 1 -3
+41 1 4 5.2999999999999999e-02 1.0703671263629493e+00 3.7702137135715805e+00 7.3735977277148770e+00 1 1 -3
+257 1 4 5.2999999999999999e-02 1.7278164571316088e+00 4.7177234027880157e+00 1.2063346879485389e+01 0 2 -1
+42 1 4 5.2999999999999999e-02 1.2265876394911785e+00 3.6636674713028308e+00 9.1605331578946778e+00 1 1 -3
+370 3 8 5.2999999999999999e-02 9.2116275250916879e-01 4.1227962814687666e+00 1.4820928762308647e+01 -6 -4 0
+40 1 4 5.2999999999999999e-02 5.2495487796965445e-02 2.6229951455138050e+00 8.2848891549388437e+00 1 1 -3
+375 3 8 5.2999999999999999e-02 -4.9489330077790628e-01 3.6053192991211880e-01 1.2651600307530902e+01 -6 -4 0
+376 3 8 5.2999999999999999e-02 8.3275310657087132e-01 1.0348745969202238e+00 1.1656725334364307e+01 -6 -4 0
+373 3 8 5.2999999999999999e-02 3.4813445141000299e-01 3.2104872018562682e+00 1.2429232235348742e+01 -6 -4 0
+372 3 8 5.2999999999999999e-02 1.8720848803887398e+00 1.6196739445964643e+00 1.3755288219666763e+01 -6 -4 0
+371 3 8 5.2999999999999999e-02 5.1521194340731657e-01 1.0583762045930640e+00 1.4722003701038862e+01 -6 -4 0
+367 3 6 -1.5900000000000000e-01 -6.3602171946119113e-02 -5.1524032249274621e-01 9.5686066785259367e+00 -6 -4 0
+361 3 6 -1.5900000000000000e-01 1.1055962223046736e+00 3.0718618123315631e+00 1.5223515082094190e+01 -6 -4 0
+362 3 7 -1.0600000000000000e-01 9.2517651947552504e-01 1.9594163698683427e+00 1.4169307339497134e+01 -6 -4 0
+58 1 4 5.2999999999999999e-02 -1.0797825339466011e-01 6.0503146158064398e+00 9.8664400533903684e+00 2 -1 1
+253 1 1 -1.5900000000000000e-01 2.8283162006044194e+00 4.5709670497798092e+00 1.2154328606987141e+01 0 2 -1
+364 3 7 -1.0600000000000000e-01 -1.7830350547990370e-01 1.2321897052899029e+00 1.2030731564906919e+01 -6 -4 0
+363 3 7 -1.0600000000000000e-01 -2.2293502066847992e-02 2.3269152812887848e+00 1.3058793538777712e+01 -6 -4 0
+55 1 1 -1.5900000000000000e-01 -3.4547620768957216e-01 6.7052614343524413e+00 8.9800035885703497e+00 2 -1 1
+43 1 4 5.2999999999999999e-02 2.2289826718804684e+00 1.3826800188016928e+00 8.8857303442604341e+00 1 1 -3
+44 1 4 5.2999999999999999e-02 3.1106725954525829e+00 2.6936260484123027e+00 8.2445169299102297e+00 1 1 -3
+256 1 4 5.2999999999999999e-02 3.0815299500044633e+00 4.1798256626747667e+00 1.1170970686950326e+01 0 2 -1
+383 3 8 5.2999999999999999e-02 6.6060041795775071e-01 1.8687930716221879e-01 9.0559595439783092e+00 -6 -4 0
+59 1 4 5.2999999999999999e-02 4.7264429449302814e-01 6.6355010886654773e+00 8.3125090991278423e+00 2 -1 1
+259 1 4 5.2999999999999999e-02 3.3035090800840821e+00 6.2970068335297444e+00 1.3411452602206555e+01 0 2 -1
+260 1 4 5.2999999999999999e-02 3.4815907559267174e+00 6.5487893364255791e+00 1.1673290002180893e+01 0 2 -1
+246 1 3 -5.5710000000000004e-01 5.9360453663246515e-01 1.2888335162908080e+01 4.9194654955102726e+00 0 1 1
+194 1 4 5.2999999999999999e-02 1.5982974629307658e+00 1.0794069696699315e+01 2.7568796416622536e+00 -1 2 -2
+306 2 5 4.2409999999999998e-01 1.9607698791782062e+00 1.3490896316592197e+01 6.1148592423624670e+00 0 -2 0
+169 1 4 5.2999999999999999e-02 2.5814274148450411e+00 8.9353531619117117e+00 -7.1860299310229192e-01 1 1 0
+29 1 2 2.7000000000000000e-02 2.9715974167913686e+00 7.9074772360655281e+00 5.4078205795204184e+00 5 -1 -2
+347 2 4 5.2999999999999999e-02 -1.2145719128731031e-01 1.4316297751241606e+01 1.9542178483600749e+00 1 -2 -1
+245 1 2 2.7000000000000000e-02 -3.1943890227418781e-02 1.1653109988263420e+01 5.3021998249174400e+00 0 1 1
+346 2 4 5.2999999999999999e-02 1.1648612308654103e+00 1.3546593415196059e+01 1.1513387013498551e+00 1 -2 -1
+105 1 4 5.2999999999999999e-02 2.4984252378209559e+00 1.2561039259960308e+01 -7.4563758375880484e-01 -2 1 3
+190 1 1 -1.5900000000000000e-01 2.5442573818340546e+00 1.0336093395312226e+01 2.4142884402883711e+00 -1 2 -2
+252 1 5 4.2409999999999998e-01 -8.4868098238746081e-02 1.3527901602376835e+01 4.7408105763897623e+00 0 1 1
+195 1 4 5.2999999999999999e-02 2.7444617280772605e+00 9.5155123532255175e+00 3.0995750636190915e+00 -1 2 -2
+193 1 4 5.2999999999999999e-02 2.2759583286797103e+00 9.8854073073173439e+00 1.3997372539430004e+00 -1 2 -2
+251 1 4 5.2999999999999999e-02 7.0682971683056928e-01 1.0855419453551940e+01 5.4815682983141318e+00 0 1 1
+113 1 4 5.2999999999999999e-02 2.1365548120446012e+00 1.5110693884482084e+01 3.3157191792030547e+00 3 1 -1
+35 1 4 5.2999999999999999e-02 2.8218901511510834e+00 7.8331847645831392e+00 4.3648254807178608e+00 5 -1 -2
+34 1 4 5.2999999999999999e-02 2.6112645111197019e+00 8.8482268099249133e+00 5.8786736247116984e+00 5 -1 -2
+300 2 3 -5.5710000000000004e-01 2.6726228086114237e+00 1.4137611533587489e+01 6.3626920348583642e+00 0 -2 0
+348 2 4 5.2999999999999999e-02 8.1911152060473835e-02 1.4692935765232779e+01 1.8380956100244661e-01 1 -2 -1
+104 1 4 5.2999999999999999e-02 2.9137919554007121e+00 1.4109221864485288e+01 -1.2848082165395347e-03 -2 1 3
+343 2 1 -1.5900000000000000e-01 1.5025941006641419e-01 1.3872586813946324e+01 9.5434790416816107e-01 1 -2 -1
+198 1 5 4.2409999999999998e-01 3.3263561638513188e+00 1.2048317213703360e+01 4.1493225130191487e+00 -1 2 -2
+349 2 4 5.2999999999999999e-02 -4.7533304233178342e-01 1.1743319381729441e+01 1.1379390844809540e+00 1 -2 -1
+381 3 8 5.2999999999999999e-02 -2.5253459769271025e-01 1.5016546350800526e+01 8.8563352367762960e+00 -6 -5 0
+62 1 4 5.2999999999999999e-02 -3.0101575816639070e-01 8.9505133973015845e+00 8.7311617779673369e+00 2 -1 1
+165 1 3 -5.5710000000000004e-01 2.6495621319898675e+00 9.9725814348209738e+00 1.3719978940978105e+01 1 1 -1
+296 2 4 5.2999999999999999e-02 1.3616049035244895e+00 1.2418520845427265e+01 1.1927818173816899e+01 -1 2 1
+57 1 3 -5.5710000000000004e-01 8.0025188914569867e-01 8.2231792347140633e+00 1.0382903917002796e+01 2 -1 1
+94 1 4 5.2999999999999999e-02 3.1134847866002588e+00 9.7191046074117668e+00 1.1282865354000007e+01 1 0 -3
+291 2 3 -5.5710000000000004e-01 5.7746831232943996e-01 1.0502193148917126e+01 1.1931381160382449e+01 -1 2 1
+304 2 4 5.2999999999999999e-02 3.1480866720513800e+00 1.2554444617491869e+01 7.6680859654405946e+00 0 -2 0
+297 2 5 4.2409999999999998e-01 1.2581372902155021e+00 1.0392480540302307e+01 1.2645034320330218e+01 -1 2 1
+63 1 5 4.2409999999999998e-01 6.9962328213572200e-01 9.0038329278533400e+00 1.0950522205481576e+01 2 -1 1
+168 1 4 5.2999999999999999e-02 7.4732895006075384e-01 7.5654030176846749e+00 1.5093830258489049e+01 1 1 -1
+56 1 2 2.7000000000000000e-02 -3.0829835630448443e-01 8.1698186033941287e+00 9.5432386080912188e+00 2 -1 1
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diff --git a/examples/USER/fep/C7inEthanol/fep10/log.lammps b/examples/USER/fep/C7inEthanol/fep10/log.lammps
new file mode 100644
index 0000000000..fbd4a49a3e
--- /dev/null
+++ b/examples/USER/fep/C7inEthanol/fep10/log.lammps
@@ -0,0 +1,1125 @@
+LAMMPS (27 Nov 2018)
+# LAMMPS atomistic input script
+
+echo		screen
+  orthogonal box = (-0.505141 -0.806203 -0.862753) to (15.7831 15.482 15.4255)
+  4 by 2 by 2 MPI processor grid
+WARNING: Pair style in data file differs from currently defined pair style (../read_data.cpp:580)
+  reading atoms ...
+  383 atoms
+  reading velocities ...
+  383 velocities
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  9 = max dihedrals/atom
+  scanning impropers ...
+  4 = max impropers/atom
+  reading bonds ...
+  342 bonds
+  reading angles ...
+  562 angles
+  reading dihedrals ...
+  534 dihedrals
+  reading impropers ...
+  348 impropers
+  4 = max # of 1-2 neighbors
+  6 = max # of 1-3 neighbors
+  10 = max # of special neighbors
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.288287
+  grid = 10 10 10
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.00279394
+  estimated relative force accuracy = 8.41388e-06
+  using double precision FFTs
+  3d grid and FFT values/proc = 1296 90
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 11.5
+  ghost atom cutoff = 11.5
+  binsize = 5.75, bins = 3 3 3
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/class2/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/class2/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 13.61 | 13.92 | 14.89 Mbytes
+Step S/CPU Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 
+       0            0    301.82904     533.3184    4321.3892   -79.144423   -422.82793            1       -0.159       -0.106        0.053 
+     100    799.51858    297.06821    2966.9114    4321.3892   -67.550969   -405.81346        0.999    -0.158841    -0.105894     0.052947 
+     200    1111.1841    310.89475   -1076.6004    4321.3892   -32.998901   -387.00525        0.998    -0.158682    -0.105788     0.052894 
+     300    1459.1789    313.65424    320.85082    4321.3892   -29.026776   -386.17527        0.997    -0.158523    -0.105682     0.052841 
+     400    1415.1559    311.37233   -4525.9921    4321.3892   -43.910969   -398.46112        0.996    -0.158364    -0.105576     0.052788 
+     500    1489.9869    288.38744   -1783.6133    4321.3892   -59.978436    -388.3564        0.995    -0.158205     -0.10547     0.052735 
+     600    1372.2162    300.78589    2406.4287    4321.3892   -58.529306     -401.025        0.994    -0.158046    -0.105364     0.052682 
+     700    1273.4802    302.48787    1188.4083    4321.3892   -19.664773   -364.09847        0.993    -0.157887    -0.105258     0.052629 
+     800    1379.5701    324.19685     3525.573    4321.3892   -6.5601902   -375.71324        0.992    -0.157728    -0.105152     0.052576 
+     900    1417.4117    302.20264    580.80929    4321.3892   -31.492626   -375.60153        0.991    -0.157569    -0.105046     0.052523 
+    1000    1423.0943    288.09813   -3390.5518    4321.3892   -50.795041   -378.84358         0.99     -0.15741     -0.10494      0.05247 
+    1100    1339.6567    279.41478   -1585.8135    4321.3892   -65.305421   -383.46649        0.989    -0.157251    -0.104834     0.052417 
+    1200    1283.0804    297.57659   -5628.1846    4321.3892   -61.457533    -400.2989        0.988    -0.157092    -0.104728     0.052364 
+    1300    1374.8154    302.95867    2800.3971    4321.3892   -25.223933   -370.19371        0.987    -0.156933    -0.104622     0.052311 
+    1400    1548.7979    314.63757    169.32405    4321.3892   -9.2461401   -367.51433        0.986    -0.156774    -0.104516     0.052258 
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+   88900    1470.7317     303.5843    1770.3693    4321.3892   -33.651716   -379.33388        0.111    -0.017649    -0.011766     0.005883 
+   89000    1543.6925    295.31125    1312.9362    4321.3892   -38.556637   -374.81853         0.11     -0.01749     -0.01166      0.00583 
+   89100    1597.4749    296.32166    266.13031    4321.3892   -69.252426   -406.66484        0.109    -0.017331    -0.011554     0.005777 
+   89200    1529.9928    282.70874   -3419.0259    4321.3892   -82.244854   -404.15665        0.108    -0.017172    -0.011448     0.005724 
+   89300    1413.5482    295.32175   -2385.1943    4321.3892   -58.169723   -394.44358        0.107    -0.017013    -0.011342     0.005671 
+   89400    1468.0646    302.66304     1172.214    4321.3892   -51.469847     -396.103        0.106    -0.016854    -0.011236     0.005618 
+   89500    1309.5731    307.60977    1483.3447    4321.3892   -39.603523   -389.86937        0.105    -0.016695     -0.01113     0.005565 
+   89600    1352.0734    319.20595   -1624.0548    4321.3892   -16.860964   -380.33102        0.104    -0.016536    -0.011024     0.005512 
+   89700    1287.7979    313.79943   -8.9568138    4321.3892   -15.221169   -372.53499        0.103    -0.016377    -0.010918     0.005459 
+   89800    1257.6385    305.59004    1285.9128    4321.3892   -61.666783   -409.63282        0.102    -0.016218    -0.010812     0.005406 
+   89900    1132.5849    301.94285    43.825153    4321.3892   -67.546348   -411.35945        0.101    -0.016059    -0.010706     0.005353 
+   90000    984.07686    301.46766   -875.62248    4321.3892    -58.86197   -402.13398          0.1      -0.0159      -0.0106       0.0053 
+   90100    1011.4462    284.56671   -582.90569    4321.3892   -36.466325   -360.49374        0.099    -0.015741    -0.010494     0.005247 
+   90200    1211.5077    301.93537    2401.3671    4321.3892   -13.396189   -357.20077        0.098    -0.015582    -0.010388     0.005194 
+   90300    1216.3882    307.10344   -4904.2343    4321.3892   -16.538657   -366.22796        0.097    -0.015423    -0.010282     0.005141 
+   90400    1377.6512    301.23359   -1847.5685    4321.3892   -58.260523     -401.266        0.096    -0.015264    -0.010176     0.005088 
+   90500    1371.9352     288.8348    1897.7369    4321.3892   -73.433661   -402.32102        0.095    -0.015105     -0.01007     0.005035 
+   90600    1172.8524    294.94948   -1223.4496    4321.3892   -54.747146   -390.59711        0.094    -0.014946    -0.009964     0.004982 
+   90700    1049.6449    304.75869    491.81214    4321.3892   -32.483415   -379.50282        0.093    -0.014787    -0.009858     0.004929 
+   90800    1088.5448    312.11022   -92.527225    4321.3892   -14.727062   -370.11743        0.092    -0.014628    -0.009752     0.004876 
+   90900    1169.7241    314.93574   -2223.9697    4321.3892   -3.1788972    -361.7866        0.091    -0.014469    -0.009646     0.004823 
+   91000    1256.2556     295.5836   -2707.3016    4321.3892   -19.207214   -355.77922         0.09     -0.01431     -0.00954      0.00477 
+   91100    1132.3002    284.14469   -6023.7201    4321.3892   -53.764775   -377.31165        0.089    -0.014151    -0.009434     0.004717 
+   91200    1293.3931    287.66353     6150.766    4321.3892   -43.173588   -370.72726        0.088    -0.013992    -0.009328     0.004664 
+   91300    1336.8356    314.97898    -1327.131    4321.3892   -25.333246   -383.99018        0.087    -0.013833    -0.009222     0.004611 
+   91400    1289.2974    303.31879    3138.2432    4321.3892   -29.501306   -374.88114        0.086    -0.013674    -0.009116     0.004558 
+   91500    1307.7006    282.75736   -1380.4769    4321.3892   -49.448632   -371.41579        0.085    -0.013515     -0.00901     0.004505 
+   91600    1269.0586    283.29722   -1951.6655    4321.3892   -84.343844   -406.92573        0.084    -0.013356    -0.008904     0.004452 
+   91700    1144.9321    289.77029     974.6449    4321.3892   -75.621497   -405.57407        0.083    -0.013197    -0.008798     0.004399 
+   91800    1085.0704    296.98697   -4825.7121    4321.3892   -46.671488   -384.84148        0.082    -0.013038    -0.008692     0.004346 
+   91900    1160.6722    297.70607     323.7418    4321.3892   -37.504047   -376.49285        0.081    -0.012879    -0.008586     0.004293 
+   92000    1168.8859    305.08167   -2096.4485    4321.3892   -43.171767   -390.55894         0.08     -0.01272     -0.00848      0.00424 
+   92100    1228.4777    286.00549   -806.12564    4321.3892    -47.22354   -372.88925        0.079    -0.012561    -0.008374     0.004187 
+   92200    1372.4036     291.3722    43.696211    4321.3892   -39.431795   -371.20841        0.078    -0.012402    -0.008268     0.004134 
+   92300    1455.7939    291.73081   -3739.2048    4321.3892   -13.699651   -345.88461        0.077    -0.012243    -0.008162     0.004081 
+   92400     1424.055    307.65638    3533.0424    4321.3892   -12.784793   -363.10371        0.076    -0.012084    -0.008056     0.004028 
+   92500    1298.4844     294.4471    208.34033    4321.3892   -38.759251   -374.03717        0.075    -0.011925     -0.00795     0.003975 
+   92600    1297.8766     288.8217   -3247.9498    4321.3892   -58.775189   -387.64763        0.074    -0.011766    -0.007844     0.003922 
+   92700    1395.0835    284.70355    2129.8976    4321.3892   -49.160932   -373.34416        0.073    -0.011607    -0.007738     0.003869 
+   92800    1216.7991    289.23676   -1741.3631    4321.3892   -33.817002   -363.16207        0.072    -0.011448    -0.007632     0.003816 
+   92900     1155.206    307.12046    261.50735    4321.3892   -29.923125   -379.63181        0.071    -0.011289    -0.007526     0.003763 
+   93000    1086.6662    286.48532   -2352.5373    4321.3892   -35.507426    -361.7195         0.07     -0.01113     -0.00742      0.00371 
+   93100    1021.7488    288.12336    1643.5186    4321.3892   -50.027452   -378.10471        0.069    -0.010971    -0.007314     0.003657 
+   93200    1055.9022    289.43342    700.04289    4321.3892   -64.633436   -394.20243        0.068    -0.010812    -0.007208     0.003604 
+   93300    1041.2651     292.0048    2394.1531    4321.3892    -51.57702   -384.07396        0.067    -0.010653    -0.007102     0.003551 
+   93400    1053.6668    306.64253    1258.8092    4321.3892   -16.267508   -365.43199        0.066    -0.010494    -0.006996     0.003498 
+   93500    1128.6811    309.42525   -2607.9261    4321.3892   -23.331773   -375.66484        0.065    -0.010335     -0.00689     0.003445 
+   93600     1139.317    292.99169    -774.0168    4321.3892   -37.333014   -370.95369        0.064    -0.010176    -0.006784     0.003392 
+   93700    1370.9087    290.86283     1786.595    4321.3892   -45.640938   -376.83756        0.063    -0.010017    -0.006678     0.003339 
+   93800    1277.8603    318.07879   -422.91954    4321.3892   -46.284829   -408.47143        0.062    -0.009858    -0.006572     0.003286 
+   93900    1121.6075    304.32679    5.9451702    4321.3892   -49.580127   -396.10774        0.061    -0.009699    -0.006466     0.003233 
+   94000    1006.7719    283.12544   -733.87123    4321.3892   -46.292757   -368.67904         0.06     -0.00954     -0.00636      0.00318 
+   94100    935.98726    309.35995   -2763.6937    4321.3892   -16.012954   -368.27167        0.059    -0.009381    -0.006254     0.003127 
+   94200    920.27928    321.35685    4355.0455    4321.3892    9.3724178   -356.54681        0.058    -0.009222    -0.006148     0.003074 
+   94300    967.97595    312.78817    2348.5812    4321.3892    -20.00037    -376.1627        0.057    -0.009063    -0.006042     0.003021 
+   94400     1018.827    296.12119   -3374.9334    4321.3892    -32.84738   -370.03153        0.056    -0.008904    -0.005936     0.002968 
+   94500    1021.8044    296.02242    1733.7546    4321.3892   -42.175723   -379.24741        0.055    -0.008745     -0.00583     0.002915 
+   94600    1061.8865    291.58691   -3637.6907    4321.3892    -49.67462   -381.69572        0.054    -0.008586    -0.005724     0.002862 
+   94700    1117.3251    299.85297    3597.4653    4321.3892   -57.409636   -398.84305        0.053    -0.008427    -0.005618     0.002809 
+   94800    1131.5391    283.00102    3677.9322    4321.3892   -51.928185    -374.1728        0.052    -0.008268    -0.005512     0.002756 
+   94900    1237.6831    305.71843   -1190.4296    4321.3892    -21.13139   -369.24363        0.051    -0.008109    -0.005406     0.002703 
+   95000    1323.5844    308.04416    1255.5563    4321.3892   -7.0314362   -357.79191         0.05     -0.00795      -0.0053      0.00265 
+   95100    1298.9324    314.70594    812.32969    4321.3892   -15.803668    -374.1497        0.049    -0.007791    -0.005194     0.002597 
+   95200    1292.7408    299.68997    4369.0866    4321.3892   -48.802563   -390.05037        0.048    -0.007632    -0.005088     0.002544 
+   95300    1313.8364    307.27814   -2352.9934    4321.3892   -54.373095   -404.26132        0.047    -0.007473    -0.004982     0.002491 
+   95400    1201.8365    298.47877   -2718.7005    4321.3892   -45.986629   -385.85528        0.046    -0.007314    -0.004876     0.002438 
+   95500    1103.6045    306.69668   -741.22716    4321.3892   -37.949989   -387.17613        0.045    -0.007155     -0.00477     0.002385 
+   95600    1035.5871    286.79853   -1438.1728    4321.3892   -27.503416   -354.07213        0.044    -0.006996    -0.004664     0.002332 
+   95700    1013.5068    320.48771    -5332.312    4321.3892    1.4199032   -363.50966        0.043    -0.006837    -0.004558     0.002279 
+   95800    962.97959     304.6672    4340.0573    4321.3892   -20.784782   -367.70001        0.042    -0.006678    -0.004452     0.002226 
+   95900     994.9843    299.96049     1484.318    4321.3892    -52.16709   -393.72294        0.041    -0.006519    -0.004346     0.002173 
+   96000    1050.3279    294.67736    1439.7438    4321.3892   -48.622496    -384.1626         0.04     -0.00636     -0.00424      0.00212 
+   96100    1088.3112    304.24734   -1088.2219    4321.3892   -36.639733   -383.07688        0.039    -0.006201    -0.004134     0.002067 
+   96200    1132.9303    303.40913    326.74855    4321.3892   -18.241844   -363.72455        0.038    -0.006042    -0.004028     0.002014 
+   96300    1230.6357    299.38135   -2205.1375    4321.3892   -14.056249   -354.95264        0.037    -0.005883    -0.003922     0.001961 
+   96400    1209.7709     301.6218    130.93366    4321.3892   -45.370521   -388.81805        0.036    -0.005724    -0.003816     0.001908 
+   96500    1204.9443    292.54592   -682.29661    4321.3892    -62.29541    -395.4085        0.035    -0.005565     -0.00371     0.001855 
+   96600    1289.3438     300.5615    -174.9403    4321.3892   -57.725164   -399.96536        0.034    -0.005406    -0.003604     0.001802 
+   96700     1338.818     308.2797   -1794.2828    4321.3892   -28.915577   -379.94425        0.033    -0.005247    -0.003498     0.001749 
+   96800    1359.4009    305.91475    1486.7387    4321.3892   -8.4642777   -356.80006        0.032    -0.005088    -0.003392     0.001696 
+   96900    1407.6407    306.58372    544.53377    4321.3892   -25.698784   -374.79629        0.031    -0.004929    -0.003286     0.001643 
+   97000    1385.4966    288.17608    2812.0548    4321.3892   -36.040522   -364.17782         0.03     -0.00477     -0.00318      0.00159 
+   97100     1184.017    311.13508    3386.5961    4321.3892   -35.636018   -389.91602        0.029    -0.004611    -0.003074     0.001537 
+   97200    1052.5132    302.83751   -450.40793    4321.3892   -48.013358   -392.84518        0.028    -0.004452    -0.002968     0.001484 
+   97300    936.51847    296.05186    2250.9701    4321.3892    -65.08671   -402.19191        0.027    -0.004293    -0.002862     0.001431 
+   97400    879.09894    281.15562    204.89405    4321.3892   -79.023788    -399.1671        0.026    -0.004134    -0.002756     0.001378 
+   97500    868.33473    269.68695   -3949.5957    4321.3892   -90.496345   -397.58063        0.025    -0.003975     -0.00265     0.001325 
+   97600    915.76128    283.95639    441.03454    4321.3892    -55.42154     -378.754        0.024    -0.003816    -0.002544     0.001272 
+   97700    896.34506    289.78136   -6167.1083    4321.3892   -37.414959   -367.38014        0.023    -0.003657    -0.002438     0.001219 
+   97800    923.57325    298.24796   -2426.5007    4321.3892    -29.79808   -369.40392        0.022    -0.003498    -0.002332     0.001166 
+   97900    939.86442     304.1769   -769.76822    4321.3892   -28.013008   -374.36994        0.021    -0.003339    -0.002226     0.001113 
+   98000    965.49764    315.25564    4166.1952    4321.3892   -55.957081   -414.92904         0.02     -0.00318     -0.00212      0.00106 
+   98100    1078.2676    307.26587   -1181.6991    4321.3892   -78.786952    -428.6612        0.019    -0.003021    -0.002014     0.001007 
+   98200    1247.6092    289.07166    202.07604    4321.3892   -73.395206   -402.55228        0.018    -0.002862    -0.001908     0.000954 
+   98300    1200.7015    285.31381   -2299.6769    4321.3892     -45.2464   -370.12452        0.017    -0.002703    -0.001802     0.000901 
+   98400    1085.8992    311.10198   -3232.7903    4321.3892   -33.607942   -387.85026        0.016    -0.002544    -0.001696     0.000848 
+   98500    1091.9796    292.79852   -1965.1408    4321.3892   -38.555567   -371.95629        0.015    -0.002385     -0.00159     0.000795 
+   98600    1144.6557    290.76805    -4137.567    4321.3892   -50.778851   -381.86754        0.014    -0.002226    -0.001484     0.000742 
+   98700    1170.8695    283.83023    2206.1755    4321.3892   -58.562343   -381.75115        0.013    -0.002067    -0.001378     0.000689 
+   98800    1193.8331    287.40594    1967.1514    4321.3892   -74.339987   -401.60034        0.012    -0.001908    -0.001272     0.000636 
+   98900    1230.3623    289.38887   -1622.2824    4321.3892    -78.82881   -408.34707        0.011    -0.001749    -0.001166     0.000583 
+   99000    1266.8669    310.73931    4085.1571    4321.3892   -53.129655   -406.95901         0.01     -0.00159     -0.00106      0.00053 
+   99100     1251.781    306.15188    1860.7013    4321.3892   -29.112509   -377.71829        0.009    -0.001431    -0.000954     0.000477 
+   99200    1152.1594    314.46538   -138.58309    4321.3892   -26.023578   -384.09569        0.008    -0.001272    -0.000848     0.000424 
+   99300    1195.7914     294.0181    2065.5118    4321.3892   -49.077056   -383.86648        0.007    -0.001113    -0.000742     0.000371 
+   99400    1266.2656    287.47157   -2921.4005    4321.3892   -65.534324   -392.86941        0.006    -0.000954    -0.000636     0.000318 
+   99500    1269.4126    292.64019   -2312.8277    4321.3892   -58.326345   -391.54679        0.005    -0.000795     -0.00053     0.000265 
+   99600    1296.8191    302.22068    2864.3077    4321.3892   -44.992409   -389.12186        0.004    -0.000636    -0.000424     0.000212 
+   99700     1410.231    300.25576    552.56231    4321.3892   -32.773166   -374.66523        0.003    -0.000477    -0.000318     0.000159 
+   99800     1435.524     336.9684   -1254.1072    4321.3892    -4.899367   -388.59499        0.002    -0.000318    -0.000212     0.000106 
+   99900    1433.3697    319.25818    3463.0802    4321.3892    8.0883629   -355.44117        0.001    -0.000159    -0.000106      5.3e-05 
+  100000    1318.7622    291.43698   -2961.7602    4321.3892   -27.295831   -359.14621            0           -0           -0            0 
+Loop time of 78.283 on 16 procs for 100000 steps with 383 atoms
+
+Performance: 110.369 ns/day, 0.217 hours/ns, 1277.417 timesteps/s
+94.1% CPU use with 16 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 15.43      | 19.194     | 29.637     |  81.5 | 24.52
+Bond    | 3.2625     | 3.4917     | 4.0461     |  11.0 |  4.46
+Kspace  | 29.911     | 40.821     | 44.717     |  57.6 | 52.14
+Neigh   | 0.96168    | 0.96819    | 0.97633    |   0.5 |  1.24
+Comm    | 10.348     | 10.581     | 10.846     |   4.3 | 13.52
+Output  | 0.030217   | 0.031298   | 0.040418   |   1.3 |  0.04
+Modify  | 1.8451     | 1.9233     | 1.9863     |   3.6 |  2.46
+Other   |            | 1.273      |            |       |  1.63
+
+Nlocal:    23.9375 ave 37 max 16 min
+Histogram: 3 3 2 2 1 2 0 1 1 1
+Nghost:    2317.44 ave 2369 max 2273 min
+Histogram: 3 3 1 1 0 1 2 1 2 2
+Neighs:    5966.62 ave 8863 max 4086 min
+Histogram: 4 2 2 0 2 1 2 1 0 2
+
+Total # of neighbors = 95466
+Ave neighs/atom = 249.258
+Ave special neighs/atom = 4.72063
+Neighbor list builds = 3058
+Dangerous builds = 0
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+  G vector (1/distance) = 0.288285
+  grid = 10 10 10
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.00277417
+  estimated relative force accuracy = 8.35432e-06
+  using double precision FFTs
+  3d grid and FFT values/proc = 1296 90
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 11.5
+  ghost atom cutoff = 11.5
+  binsize = 5.75, bins = 3 3 3
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/class2/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/class2/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Total wall time: 0:01:18