diff --git a/examples/sna_nnn_slcsa/dir.inputs/Zr_2.eam.fs b/examples/PACKAGES/sna_nnn_slcsa/Zr_2.eam.fs
similarity index 100%
rename from examples/sna_nnn_slcsa/dir.inputs/Zr_2.eam.fs
rename to examples/PACKAGES/sna_nnn_slcsa/Zr_2.eam.fs
diff --git a/examples/sna_nnn_slcsa/dir.inputs/Zr_cell.lmp b/examples/PACKAGES/sna_nnn_slcsa/data.zr_cell
similarity index 100%
rename from examples/sna_nnn_slcsa/dir.inputs/Zr_cell.lmp
rename to examples/PACKAGES/sna_nnn_slcsa/data.zr_cell
diff --git a/examples/sna_nnn_slcsa/dir.inputs/Zr.potential b/examples/PACKAGES/sna_nnn_slcsa/dir.inputs/Zr.potential
similarity index 100%
rename from examples/sna_nnn_slcsa/dir.inputs/Zr.potential
rename to examples/PACKAGES/sna_nnn_slcsa/dir.inputs/Zr.potential
diff --git a/examples/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat b/examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat
similarity index 100%
rename from examples/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat
rename to examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat
diff --git a/examples/sna_nnn_slcsa/dir.slcsa/lr_bias.dat b/examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_bias.dat
similarity index 100%
rename from examples/sna_nnn_slcsa/dir.slcsa/lr_bias.dat
rename to examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_bias.dat
diff --git a/examples/sna_nnn_slcsa/dir.slcsa/lr_decision.dat b/examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_decision.dat
similarity index 100%
rename from examples/sna_nnn_slcsa/dir.slcsa/lr_decision.dat
rename to examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_decision.dat
diff --git a/examples/sna_nnn_slcsa/dir.slcsa/mahalanobis_file.dat b/examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/mahalanobis_file.dat
similarity index 100%
rename from examples/sna_nnn_slcsa/dir.slcsa/mahalanobis_file.dat
rename to examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/mahalanobis_file.dat
diff --git a/examples/sna_nnn_slcsa/dir.slcsa/mean_descriptor.dat b/examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/mean_descriptor.dat
similarity index 100%
rename from examples/sna_nnn_slcsa/dir.slcsa/mean_descriptor.dat
rename to examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/mean_descriptor.dat
diff --git a/examples/PACKAGES/sna_nnn_slcsa/in.slcsa b/examples/PACKAGES/sna_nnn_slcsa/in.slcsa
new file mode 100644
index 0000000000..9e65afefda
--- /dev/null
+++ b/examples/PACKAGES/sna_nnn_slcsa/in.slcsa
@@ -0,0 +1,57 @@
+variable        trequis equal 750.0
+variable        prequis_low equal 0.0
+variable        prequis_high equal 25.0e4
+variable        equilSteps equal 200
+variable        runSteps equal 2000
+variable        freqdump equal 200
+variable        pstime equal step*dt
+variable        sxx equal 1.e-4*pxx
+variable        syy equal 1.e-4*pyy
+variable        szz equal 1.e-4*pzz
+variable        sxy equal 1.e-4*pxy
+variable        sxz equal 1.e-4*pxz
+variable        syz equal 1.e-4*pyz
+variable        TK  equal temp
+variable        PE  equal pe
+variable        KE  equal ke
+variable        V   equal vol
+
+dimension       3
+boundary        p p p
+units           metal
+atom_style      atomic
+read_data       data.zr_cell
+replicate       1 5 5
+
+change_box      all triclinic
+
+pair_style      hybrid/overlay zero 9.0 eam/fs
+pair_coeff * *  zero
+pair_coeff * *  eam/fs Zr_2.eam.fs Zr
+
+timestep        0.002
+
+thermo          50
+thermo_style    custom step pe ke temp vol pxx pyy pzz pxy pyz pxz
+
+# fix             extra all print 50 "${pstime} ${TK} ${PE} ${KE} ${V} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}"  file thermo_global_npt_low_temperature_Zr_hcp.dat
+
+velocity        all create ${trequis} 42345 dist gaussian
+
+# 1st step : compute the bispectrum on 24 nearest neighbors
+compute         bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.25
+
+# 2nd step : perform dimension reduction + logistic regression
+compute         slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*]
+
+#dump            d1 all custom ${freqdump} slcsa_demo.dump id x y z c_slcsa[*]
+
+# for testing only. in production use dump as shown above
+compute max_slcsa all reduce max c_slcsa[*]
+compute min_slcsa all reduce min c_slcsa[*]
+thermo_style    custom step pe ke temp c_max_slcsa[*] c_min_slcsa[*]
+
+#fix            1 all nvt temp ${trequis} ${trequis} 0.100
+fix             1 all npt temp ${trequis} ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0
+
+run             ${equilSteps}
diff --git a/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.1 b/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.1
new file mode 100644
index 0000000000..38b1f11251
--- /dev/null
+++ b/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.1
@@ -0,0 +1,137 @@
+LAMMPS (21 Nov 2023)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+variable        trequis equal 750.0
+variable        prequis_low equal 0.0
+variable        prequis_high equal 25.0e4
+variable        equilSteps equal 200
+variable        runSteps equal 2000
+variable        freqdump equal 200
+variable        pstime equal step*dt
+variable        sxx equal 1.e-4*pxx
+variable        syy equal 1.e-4*pyy
+variable        szz equal 1.e-4*pzz
+variable        sxy equal 1.e-4*pxy
+variable        sxz equal 1.e-4*pxz
+variable        syz equal 1.e-4*pyz
+variable        TK  equal temp
+variable        PE  equal pe
+variable        KE  equal ke
+variable        V   equal vol
+
+dimension       3
+boundary        p p p
+units           metal
+atom_style      atomic
+read_data       data.zr_cell
+Reading data file ...
+  orthogonal box = (0 0 0) to (19.374 33.556752 30.846)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  864 atoms
+  read_data CPU = 0.002 seconds
+replicate       1 5 5
+Replication is creating a 1x5x5 = 25 times larger system...
+  orthogonal box = (0 0 0) to (19.374 167.78376 154.23)
+  1 by 1 by 1 MPI processor grid
+  21600 atoms
+  replicate CPU = 0.001 seconds
+
+change_box      all triclinic
+Changing box ...
+  triclinic box = (0 0 0) to (19.374 167.78376 154.23) with tilt (0 0 0)
+
+pair_style      hybrid/overlay zero 9.0 eam/fs
+pair_coeff * *  zero
+pair_coeff * *  eam/fs Zr_2.eam.fs Zr
+
+timestep        0.002
+
+thermo          50
+thermo_style    custom step pe ke temp vol pxx pyy pzz pxy pyz pxz
+
+# fix             extra all print 50 "${pstime} ${TK} ${PE} ${KE} ${V} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}"  file thermo_global_npt_low_temperature_Zr_hcp.dat
+
+velocity        all create ${trequis} 42345 dist gaussian
+velocity        all create 750 42345 dist gaussian
+
+# 1st step : compute the bispectrum on 24 nearest neighbors
+compute         bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.25
+
+# 2nd step : perform dimension reduction + logistic regression
+compute         slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*]
+
+#dump            d1 all custom ${freqdump} slcsa_demo.dump id x y z c_slcsa[*]
+
+# for testing only. in production use dump as shown above
+compute max_slcsa all reduce max c_slcsa[*]
+compute min_slcsa all reduce min c_slcsa[*]
+thermo_style    custom step pe ke temp c_max_slcsa[*] c_min_slcsa[*]
+
+#fix            1 all nvt temp ${trequis} ${trequis} 0.100
+fix             1 all npt temp ${trequis} ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0
+fix             1 all npt temp 750 ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0
+fix             1 all npt temp 750 750 0.100 tri ${prequis_low} ${prequis_low} 1.0
+fix             1 all npt temp 750 750 0.100 tri 0 ${prequis_low} 1.0
+fix             1 all npt temp 750 750 0.100 tri 0 0 1.0
+
+run             ${equilSteps}
+run             200
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 11
+  ghost atom cutoff = 11
+  binsize = 5.5, bins = 4 31 29
+  3 neighbor lists, perpetual/occasional/extra = 2 1 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton/tri
+      stencil: half/bin/3d/tri
+      bin: standard
+  (2) pair eam/fs, perpetual, trim from (1)
+      attributes: half, newton on, cut 9.6
+      pair build: trim
+      stencil: none
+      bin: none
+  (3) compute sna/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 31.9 | 31.9 | 31.9 Mbytes
+   Step         PotEng         KinEng          Temp      c_max_slcsa[1] c_max_slcsa[2] c_max_slcsa[3] c_max_slcsa[4] c_max_slcsa[5] c_min_slcsa[1] c_min_slcsa[2] c_min_slcsa[3] c_min_slcsa[4] c_min_slcsa[5]
+         0  -139689.93      2093.9174      750            7.6195146      15.787294      1.2169942      111.01919      2              7.6195146      15.787294      1.2169942      111.01919      2            
+        50  -138733.53      1165.0291      417.29048      8.2778907      18.221432      3.019507       113.65218      2              5.2735872      10.834132      0.042702874    108.2674       2            
+       100  -138821.33      1442.648       516.7281       8.3357676      17.470311      2.7073063      113.39999      2              6.145345       12.307441      0.034372881    108.61824      2            
+       150  -138607.9       1435.9634      514.33383      8.3817341      17.984657      2.892662       113.40287      2              5.3635301      10.064171      0.030283213    107.5829       2            
+       200  -138494.56      1560.9093      559.08699      8.5615388      18.429835      2.8130845      114.31517      2              5.4711815      11.113891      0.074490923    107.87418      2            
+Loop time of 36.3263 on 1 procs for 200 steps with 21600 atoms
+
+Performance: 0.951 ns/day, 25.227 hours/ns, 5.506 timesteps/s, 118.922 katom-step/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 9.012      | 9.012      | 9.012      |   0.0 | 24.81
+Neigh   | 0.67881    | 0.67881    | 0.67881    |   0.0 |  1.87
+Comm    | 0.045066   | 0.045066   | 0.045066   |   0.0 |  0.12
+Output  | 26.422     | 26.422     | 26.422     |   0.0 | 72.74
+Modify  | 0.14726    | 0.14726    | 0.14726    |   0.0 |  0.41
+Other   |            | 0.02121    |            |       |  0.06
+
+Nlocal:          21600 ave       21600 max       21600 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:          36652 ave       36652 max       36652 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:     2.5961e+06 ave  2.5961e+06 max  2.5961e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  5.19109e+06 ave 5.19109e+06 max 5.19109e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 5191091
+Ave neighs/atom = 240.32829
+Neighbor list builds = 5
+Dangerous builds = 0
+Total wall time: 0:00:43
diff --git a/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.4 b/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.4
new file mode 100644
index 0000000000..bda7ee0f39
--- /dev/null
+++ b/examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.4
@@ -0,0 +1,137 @@
+LAMMPS (21 Nov 2023)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+variable        trequis equal 750.0
+variable        prequis_low equal 0.0
+variable        prequis_high equal 25.0e4
+variable        equilSteps equal 200
+variable        runSteps equal 2000
+variable        freqdump equal 200
+variable        pstime equal step*dt
+variable        sxx equal 1.e-4*pxx
+variable        syy equal 1.e-4*pyy
+variable        szz equal 1.e-4*pzz
+variable        sxy equal 1.e-4*pxy
+variable        sxz equal 1.e-4*pxz
+variable        syz equal 1.e-4*pyz
+variable        TK  equal temp
+variable        PE  equal pe
+variable        KE  equal ke
+variable        V   equal vol
+
+dimension       3
+boundary        p p p
+units           metal
+atom_style      atomic
+read_data       data.zr_cell
+Reading data file ...
+  orthogonal box = (0 0 0) to (19.374 33.556752 30.846)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  864 atoms
+  read_data CPU = 0.002 seconds
+replicate       1 5 5
+Replication is creating a 1x5x5 = 25 times larger system...
+  orthogonal box = (0 0 0) to (19.374 167.78376 154.23)
+  1 by 2 by 2 MPI processor grid
+  21600 atoms
+  replicate CPU = 0.001 seconds
+
+change_box      all triclinic
+Changing box ...
+  triclinic box = (0 0 0) to (19.374 167.78376 154.23) with tilt (0 0 0)
+
+pair_style      hybrid/overlay zero 9.0 eam/fs
+pair_coeff * *  zero
+pair_coeff * *  eam/fs Zr_2.eam.fs Zr
+
+timestep        0.002
+
+thermo          50
+thermo_style    custom step pe ke temp vol pxx pyy pzz pxy pyz pxz
+
+# fix             extra all print 50 "${pstime} ${TK} ${PE} ${KE} ${V} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}"  file thermo_global_npt_low_temperature_Zr_hcp.dat
+
+velocity        all create ${trequis} 42345 dist gaussian
+velocity        all create 750 42345 dist gaussian
+
+# 1st step : compute the bispectrum on 24 nearest neighbors
+compute         bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.25
+
+# 2nd step : perform dimension reduction + logistic regression
+compute         slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*]
+
+#dump            d1 all custom ${freqdump} slcsa_demo.dump id x y z c_slcsa[*]
+
+# for testing only. in production use dump as shown above
+compute max_slcsa all reduce max c_slcsa[*]
+compute min_slcsa all reduce min c_slcsa[*]
+thermo_style    custom step pe ke temp c_max_slcsa[*] c_min_slcsa[*]
+
+#fix            1 all nvt temp ${trequis} ${trequis} 0.100
+fix             1 all npt temp ${trequis} ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0
+fix             1 all npt temp 750 ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0
+fix             1 all npt temp 750 750 0.100 tri ${prequis_low} ${prequis_low} 1.0
+fix             1 all npt temp 750 750 0.100 tri 0 ${prequis_low} 1.0
+fix             1 all npt temp 750 750 0.100 tri 0 0 1.0
+
+run             ${equilSteps}
+run             200
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 11
+  ghost atom cutoff = 11
+  binsize = 5.5, bins = 4 31 29
+  3 neighbor lists, perpetual/occasional/extra = 2 1 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton/tri
+      stencil: half/bin/3d/tri
+      bin: standard
+  (2) pair eam/fs, perpetual, trim from (1)
+      attributes: half, newton on, cut 9.6
+      pair build: trim
+      stencil: none
+      bin: none
+  (3) compute sna/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 11.26 | 11.45 | 11.64 Mbytes
+   Step         PotEng         KinEng          Temp      c_max_slcsa[1] c_max_slcsa[2] c_max_slcsa[3] c_max_slcsa[4] c_max_slcsa[5] c_min_slcsa[1] c_min_slcsa[2] c_min_slcsa[3] c_min_slcsa[4] c_min_slcsa[5]
+         0  -139689.93      2093.9174      750            7.6195146      15.787294      1.2169942      111.01919      2              7.6195146      15.787294      1.2169942      111.01919      2            
+        50  -138733.53      1165.0291      417.29048      8.2778907      18.221432      3.019507       113.65218      2              5.2735872      10.834132      0.042702874    108.2674       2            
+       100  -138821.33      1442.648       516.7281       8.3357676      17.470311      2.7073063      113.39999      2              6.145345       12.307441      0.034372881    108.61824      2            
+       150  -138607.9       1435.9634      514.33383      8.3817341      17.984657      2.892662       113.40287      2              5.3635301      10.064171      0.030283213    107.5829       2            
+       200  -138494.56      1560.9093      559.08699      8.5615388      18.429835      2.8130845      114.31517      2              5.4711815      11.113891      0.074490923    107.87418      2            
+Loop time of 9.89929 on 4 procs for 200 steps with 21600 atoms
+
+Performance: 3.491 ns/day, 6.875 hours/ns, 20.203 timesteps/s, 436.395 katom-step/s
+99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.61       | 2.618      | 2.622      |   0.3 | 26.45
+Neigh   | 0.19338    | 0.19618    | 0.19967    |   0.5 |  1.98
+Comm    | 0.051086   | 0.055818   | 0.065206   |   2.4 |  0.56
+Output  | 6.9725     | 6.9725     | 6.9725     |   0.0 | 70.43
+Modify  | 0.04635    | 0.046617   | 0.046825   |   0.1 |  0.47
+Other   |            | 0.01018    |            |       |  0.10
+
+Nlocal:           5400 ave        5431 max        5376 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+Nghost:        12889.2 ave       12909 max       12847 min
+Histogram: 1 0 0 0 0 0 0 0 1 2
+Neighs:         649026 ave      652559 max      642783 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+FullNghs:  1.29777e+06 ave 1.30656e+06 max 1.29086e+06 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 5191084
+Ave neighs/atom = 240.32796
+Neighbor list builds = 5
+Dangerous builds = 0
+Total wall time: 0:00:11
diff --git a/examples/sna_nnn_slcsa/dir.inputs/in_lammps_npt b/examples/sna_nnn_slcsa/dir.inputs/in_lammps_npt
deleted file mode 100644
index c325e0572f..0000000000
--- a/examples/sna_nnn_slcsa/dir.inputs/in_lammps_npt
+++ /dev/null
@@ -1,61 +0,0 @@
-variable	trequis equal 750.0
-variable 	prequis_low equal 0.0
-variable 	prequis_high equal 25.0e4
-variable 	equilSteps equal 2000
-variable 	runSteps equal 20000
-variable	freqdump equal 200
-variable	pstime equal step*dt
-variable 	sxx equal 1.e-4*pxx
-variable 	syy equal 1.e-4*pyy
-variable 	szz equal 1.e-4*pzz
-variable 	sxy equal 1.e-4*pxy
-variable 	sxz equal 1.e-4*pxz
-variable 	syz equal 1.e-4*pyz
-variable     	TK  equal temp
-variable     	PE  equal pe
-variable     	KE  equal ke
-variable     	V   equal vol
-
-dimension	3
-boundary 	p p p
-units		metal
-atom_style	atomic
-read_data       dir.inputs/Zr_cell.lmp
-replicate 	1 10 10
-
-#neighbor        0.0 bin
-# neigh_modify    delay 0 every 1 check no
-
-change_box	all triclinic
-
-include		dir.inputs/Zr.potential
-
-timestep 	2.0e-3
-
-thermo 		1000
-thermo_style	custom step pe ke temp pxx pyy pzz pxy pyz pxz
-
-fix		extra all print 50 "${pstime} ${TK} ${PE} ${KE} ${V} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}" file thermo_global_npt_low_temperature_Zr_hcp.dat
-
-velocity	all create ${trequis} 42345 dist gaussian
-
-# 1st step : compute the bispectrum on 24 nearest neighbors
-compute 	bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.25
-
-# 2nd step : perform dimension reduction + logistic regression
-compute		slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*]
-
-dump 		d1 all custom ${freqdump} dir.dumps/slcsa_demo.*.dump id x y z c_slcsa[*]
-
-#fix 		1 all nvt temp ${trequis} ${trequis} 0.100
-fix 		1 all npt temp ${trequis} ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0
-
-run 		${equilSteps}
-
-unfix		1
-#fix 		1 all nvt temp ${trequis} ${trequis} 0.100
-fix 		1 all npt temp ${trequis} ${trequis} 0.100 aniso ${prequis_high} ${prequis_high} 1.0
-
-run 		${runSteps}
-
-unfix		1
\ No newline at end of file