use fmtlib and utils::logmesg() in fix msst (134a2e8d) · Commits · 郑智淋 / lammps

examples/msst/log.27Nov18.msst.g++.1→examples/msst/log.30Jun20.msst.g++.1

+38 −38

Original line number	Diff line number	Diff line
		LAMMPS (27 Nov 2018)
		LAMMPS (30 Jun 2020)
		using 1 OpenMP thread(s) per MPI task
		# LJ test of msst shock dynamics

		@@ -21,7 +21,7 @@ Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602)
		1 by 1 by 1 MPI processor grid
		create_atoms 1 region box1
		Created 23328 atoms
		Time spent = 0.00902033 secs
		create_atoms CPU = 0.007 seconds

		mass 1 40.00

		@@ -50,7 +50,7 @@ Neighbor list info ...
		pair build: half/bin/atomonly/newton
		stencil: half/bin/3d/newton
		bin: standard
		Per MPI rank memory allocation (min/avg/max) = 17.86 \| 17.86 \| 17.86 Mbytes
		Per MPI rank memory allocation (min/avg/max) = 17.85 \| 17.85 \| 17.85 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 600 -1943.9014 0 -134.75058 992.06384
		10 586.44651 -1917.3971 0 -149.11346 1306.17
		@@ -63,30 +63,30 @@ Step Temp E_pair E_mol TotEng Press
		80 300.28534 -1056.589 0 -151.15321 8324.8812
		90 305.83368 -1073.3097 0 -151.14426 8175.2478
		100 304.06857 -1067.9843 0 -151.14112 8191.234
		Loop time of 3.49498 on 1 procs for 100 steps with 23328 atoms
		Loop time of 3.62419 on 1 procs for 100 steps with 23328 atoms

		Performance: 4.944 ns/day, 4.854 hours/ns, 28.612 timesteps/s
		Performance: 4.768 ns/day, 5.034 hours/ns, 27.592 timesteps/s
		99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 3.354 \| 3.354 \| 3.354 \| 0.0 \| 95.97
		Neigh \| 0.074059 \| 0.074059 \| 0.074059 \| 0.0 \| 2.12
		Comm \| 0.020118 \| 0.020118 \| 0.020118 \| 0.0 \| 0.58
		Output \| 0.0010924 \| 0.0010924 \| 0.0010924 \| 0.0 \| 0.03
		Modify \| 0.034063 \| 0.034063 \| 0.034063 \| 0.0 \| 0.97
		Other \| \| 0.01168 \| \| \| 0.33

		Nlocal: 23328 ave 23328 max 23328 min
		Pair \| 3.4606 \| 3.4606 \| 3.4606 \| 0.0 \| 95.49
		Neigh \| 0.065469 \| 0.065469 \| 0.065469 \| 0.0 \| 1.81
		Comm \| 0.030757 \| 0.030757 \| 0.030757 \| 0.0 \| 0.85
		Output \| 0.0024359 \| 0.0024359 \| 0.0024359 \| 0.0 \| 0.07
		Modify \| 0.049582 \| 0.049582 \| 0.049582 \| 0.0 \| 1.37
		Other \| \| 0.01537 \| \| \| 0.42

		Nlocal: 23328.0 ave 23328.0 max 23328.0 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 22235 ave 22235 max 22235 min
		Nghost: 22235.0 ave 22235.0 max 22235.0 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 2.18372e+06 ave 2.18372e+06 max 2.18372e+06 min
		Neighs: 2183715.0 ave 2183715.0 max 2183715.0 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 2183715
		Ave neighs/atom = 93.6092
		Ave neighs/atom = 93.60918209876543
		Neighbor list builds = 1
		Dangerous builds = 0
		unfix 2
		@@ -95,9 +95,9 @@ unfix 2
		fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01
		MSST parameters:
		Shock in z direction
		Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02
		Shock velocity = 2.80000e+01
		Artificial viscosity (units of mass/length/time) = 3.00000e+02
		Cell mass-like parameter qmass (units of mass^2/length^4) = 200
		Shock velocity = 28
		Artificial viscosity (units of mass/length/time) = 300
		Initial pressure calculated on first step
		Initial volume calculated on first step
		Initial energy calculated on first step
		@@ -121,11 +121,11 @@ thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_d
		#dump_modify 3 pad 3

		run 100
		Fix MSST v0 = 8.97521e+05
		Fix MSST p0 = 8.10679e+03
		Fix MSST e0 = to be -1.51141e+02
		Fix MSST initial strain rate of -3.20112e-02 established by reducing temperature by factor of 1.00000e-02
		Per MPI rank memory allocation (min/avg/max) = 18.99 \| 18.99 \| 18.99 Mbytes
		Fix MSST v0 = 897520.7
		Fix MSST p0 = 8106.7886
		Fix MSST e0 = -151.14112
		Fix MSST initial strain rate of -0.032011238 established by reducing temperature by factor of 0.01
		Per MPI rank memory allocation (min/avg/max) = 18.98 \| 18.98 \| 18.98 Mbytes
		Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
		100 301.02788 907.67474 -1058.8159 96.4602 96.4602 96.4602 8242.1214 8202.9779 8095.8693 -151.14112 1.5203428 -10.919311 0 0 9.1684318
		110 297.71411 897.68288 -1048.8859 96.4602 96.4602 96.399397 8347.6253 8303.7121 8220.7572 -151.20299 1.439058 28.652258 0.017649501 -0.55980494 5.7336721
		@@ -138,30 +138,30 @@ Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lg
		180 304.99 919.62151 -1071.3588 96.4602 96.4602 96.022824 8461.5542 8343.1436 8484.9824 -151.73733 0.99203387 -235.51793 0.12695926 -4.4693063 -15.685622
		190 305.1148 919.99782 -1071.7807 96.4602 96.4602 95.9748 8498.7562 8371.4217 8514.4473 -151.78288 0.93937416 -273.43964 0.1408996 -5.0266132 -18.403999
		200 306.45829 924.0488 -1075.8787 96.4602 96.4602 95.927931 8488.9509 8385.2408 8529.6443 -151.82991 0.88654815 -324.00777 0.15450451 -5.583645 -21.055149
		Loop time of 5.50267 on 1 procs for 100 steps with 23328 atoms
		Loop time of 7.9807 on 1 procs for 100 steps with 23328 atoms

		Performance: 3.140 ns/day, 7.643 hours/ns, 18.173 timesteps/s
		Performance: 2.165 ns/day, 11.084 hours/ns, 12.530 timesteps/s
		99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 4.7512 \| 4.7512 \| 4.7512 \| 0.0 \| 86.34
		Neigh \| 0.14916 \| 0.14916 \| 0.14916 \| 0.0 \| 2.71
		Comm \| 0.020737 \| 0.020737 \| 0.020737 \| 0.0 \| 0.38
		Output \| 0.010999 \| 0.010999 \| 0.010999 \| 0.0 \| 0.20
		Modify \| 0.55965 \| 0.55965 \| 0.55965 \| 0.0 \| 10.17
		Other \| \| 0.01089 \| \| \| 0.20

		Nlocal: 23328 ave 23328 max 23328 min
		Pair \| 6.8295 \| 6.8295 \| 6.8295 \| 0.0 \| 85.58
		Neigh \| 0.13211 \| 0.13211 \| 0.13211 \| 0.0 \| 1.66
		Comm \| 0.032946 \| 0.032946 \| 0.032946 \| 0.0 \| 0.41
		Output \| 0.02301 \| 0.02301 \| 0.02301 \| 0.0 \| 0.29
		Modify \| 0.94857 \| 0.94857 \| 0.94857 \| 0.0 \| 11.89
		Other \| \| 0.01452 \| \| \| 0.18

		Nlocal: 23328.0 ave 23328.0 max 23328.0 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 22205 ave 22205 max 22205 min
		Nghost: 22205.0 ave 22205.0 max 22205.0 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 2.18349e+06 ave 2.18349e+06 max 2.18349e+06 min
		Neighs: 2183494.0 ave 2183494.0 max 2183494.0 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 2183494
		Ave neighs/atom = 93.5997
		Ave neighs/atom = 93.5997085048011
		Neighbor list builds = 2
		Dangerous builds = 0
		Total wall time: 0:00:09
		Total wall time: 0:00:11

examples/msst/log.27Nov18.msst.g++.4→examples/msst/log.30Jun20.msst.g++.4

+40 −40

Original line number	Diff line number	Diff line
		LAMMPS (27 Nov 2018)
		LAMMPS (30 Jun 2020)
		using 1 OpenMP thread(s) per MPI task
		# LJ test of msst shock dynamics

		@@ -21,7 +21,7 @@ Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602)
		1 by 2 by 2 MPI processor grid
		create_atoms 1 region box1
		Created 23328 atoms
		Time spent = 0.00104165 secs
		create_atoms CPU = 0.003 seconds

		mass 1 40.00

		@@ -50,7 +50,7 @@ Neighbor list info ...
		pair build: half/bin/atomonly/newton
		stencil: half/bin/3d/newton
		bin: standard
		Per MPI rank memory allocation (min/avg/max) = 7.784 \| 7.784 \| 7.784 Mbytes
		Per MPI rank memory allocation (min/avg/max) = 7.785 \| 7.785 \| 7.785 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 600 -1943.9014 0 -134.75058 992.06384
		10 586.47212 -1917.4465 0 -149.08565 1305.7368
		@@ -63,30 +63,30 @@ Step Temp E_pair E_mol TotEng Press
		80 299.37658 -1053.8476 0 -151.1519 8352.9467
		90 304.24026 -1068.4941 0 -151.13319 8218.1594
		100 301.9683 -1061.6332 0 -151.12284 8244.1277
		Loop time of 0.978562 on 4 procs for 100 steps with 23328 atoms
		Loop time of 0.995305 on 4 procs for 100 steps with 23328 atoms

		Performance: 17.659 ns/day, 1.359 hours/ns, 102.191 timesteps/s
		97.8% CPU use with 4 MPI tasks x 1 OpenMP threads
		Performance: 17.362 ns/day, 1.382 hours/ns, 100.472 timesteps/s
		98.2% CPU use with 4 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.86406 \| 0.88129 \| 0.89922 \| 1.4 \| 90.06
		Neigh \| 0.019231 \| 0.019453 \| 0.019816 \| 0.2 \| 1.99
		Comm \| 0.043947 \| 0.06197 \| 0.079005 \| 5.1 \| 6.33
		Output \| 0.00057197 \| 0.00082499 \| 0.0015628 \| 0.0 \| 0.08
		Modify \| 0.0091414 \| 0.0092927 \| 0.0094769 \| 0.1 \| 0.95
		Other \| \| 0.005727 \| \| \| 0.59

		Nlocal: 5832 ave 5850 max 5813 min
		Pair \| 0.88957 \| 0.90144 \| 0.91686 \| 1.1 \| 90.57
		Neigh \| 0.016824 \| 0.016945 \| 0.017106 \| 0.1 \| 1.70
		Comm \| 0.039949 \| 0.054853 \| 0.068734 \| 4.8 \| 5.51
		Output \| 0.00076342 \| 0.0010425 \| 0.0018687 \| 1.5 \| 0.10
		Modify \| 0.012839 \| 0.012946 \| 0.013153 \| 0.1 \| 1.30
		Other \| \| 0.008074 \| \| \| 0.81

		Nlocal: 5832.0 ave 5850.0 max 5813.0 min
		Histogram: 1 0 0 0 1 1 0 0 0 1
		Nghost: 10571 ave 10590 max 10553 min
		Nghost: 10571.0 ave 10590.0 max 10553.0 min
		Histogram: 1 0 0 0 1 1 0 0 0 1
		Neighs: 545762 ave 548069 max 543643 min
		Neighs: 545761.75 ave 548069.0 max 543643.0 min
		Histogram: 1 0 0 1 0 1 0 0 0 1

		Total # of neighbors = 2183047
		Ave neighs/atom = 93.5805
		Ave neighs/atom = 93.58054698216735
		Neighbor list builds = 1
		Dangerous builds = 0
		unfix 2
		@@ -95,9 +95,9 @@ unfix 2
		fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01
		MSST parameters:
		Shock in z direction
		Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02
		Shock velocity = 2.80000e+01
		Artificial viscosity (units of mass/length/time) = 3.00000e+02
		Cell mass-like parameter qmass (units of mass^2/length^4) = 200
		Shock velocity = 28
		Artificial viscosity (units of mass/length/time) = 300
		Initial pressure calculated on first step
		Initial volume calculated on first step
		Initial energy calculated on first step
		@@ -121,11 +121,11 @@ thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_d
		#dump_modify 3 pad 3

		run 100
		Fix MSST v0 = 8.97521e+05
		Fix MSST p0 = 8.18624e+03
		Fix MSST e0 = to be -1.51123e+02
		Fix MSST initial strain rate of -3.19005e-02 established by reducing temperature by factor of 1.00000e-02
		Per MPI rank memory allocation (min/avg/max) = 8.534 \| 8.534 \| 8.534 Mbytes
		Fix MSST v0 = 897520.7
		Fix MSST p0 = 8186.2393
		Fix MSST e0 = -151.12284
		Fix MSST initial strain rate of -0.031900492 established by reducing temperature by factor of 0.01
		Per MPI rank memory allocation (min/avg/max) = 8.535 \| 8.535 \| 8.535 Mbytes
		Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
		100 298.94862 901.40524 -1052.5281 96.4602 96.4602 96.4602 8270.9151 8253.4662 8175.4946 -151.12284 1.5098415 -10.744684 0 0 9.1051034
		110 296.49826 894.01679 -1045.224 96.4602 96.4602 96.399609 8338.4937 8340.5504 8294.9909 -151.20723 1.4327442 23.73173 0.017588167 -0.55980562 5.6560557
		@@ -138,30 +138,30 @@ Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lg
		180 305.86343 922.25514 -1073.9633 96.4602 96.4602 96.023049 8345.1853 8432.5201 8461.3276 -151.70813 0.97863988 -338.30793 0.12689398 -4.4693274 -15.815462
		190 307.44054 927.01052 -1078.7892 96.4602 96.4602 95.9747 8368.4081 8427.5109 8450.584 -151.77867 0.92329631 -416.89333 0.1409285 -5.0266346 -18.541801
		200 308.43619 930.01265 -1081.8521 96.4602 96.4602 95.927349 8393.2058 8443.1265 8454.6733 -151.83947 0.8723277 -479.24592 0.1546734 -5.5836644 -21.20378
		Loop time of 1.57102 on 4 procs for 100 steps with 23328 atoms
		Loop time of 2.16596 on 4 procs for 100 steps with 23328 atoms

		Performance: 10.999 ns/day, 2.182 hours/ns, 63.653 timesteps/s
		97.5% CPU use with 4 MPI tasks x 1 OpenMP threads
		Performance: 7.978 ns/day, 3.008 hours/ns, 46.169 timesteps/s
		98.5% CPU use with 4 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 1.2237 \| 1.2543 \| 1.3264 \| 3.7 \| 79.84
		Neigh \| 0.038648 \| 0.039684 \| 0.041811 \| 0.6 \| 2.53
		Comm \| 0.026617 \| 0.10771 \| 0.14194 \| 14.3 \| 6.86
		Output \| 0.0035126 \| 0.0045422 \| 0.0076261 \| 2.6 \| 0.29
		Modify \| 0.15787 \| 0.15969 \| 0.16403 \| 0.6 \| 10.16
		Other \| \| 0.005042 \| \| \| 0.32

		Nlocal: 5832 ave 5874 max 5803 min
		Pair \| 1.7569 \| 1.7822 \| 1.8059 \| 1.6 \| 82.28
		Neigh \| 0.034235 \| 0.03546 \| 0.037677 \| 0.7 \| 1.64
		Comm \| 0.065427 \| 0.091172 \| 0.11833 \| 7.4 \| 4.21
		Output \| 0.0062776 \| 0.0065615 \| 0.0074117 \| 0.6 \| 0.30
		Modify \| 0.24069 \| 0.2423 \| 0.24655 \| 0.5 \| 11.19
		Other \| \| 0.008271 \| \| \| 0.38

		Nlocal: 5832.0 ave 5874.0 max 5803.0 min
		Histogram: 2 0 0 0 0 1 0 0 0 1
		Nghost: 10563.8 ave 10588 max 10526 min
		Nghost: 10563.75 ave 10588.0 max 10526.0 min
		Histogram: 1 0 0 0 1 0 0 0 0 2
		Neighs: 545708 ave 550787 max 542668 min
		Neighs: 545708.5 ave 550787.0 max 542668.0 min
		Histogram: 2 0 0 0 1 0 0 0 0 1

		Total # of neighbors = 2182834
		Ave neighs/atom = 93.5714
		Ave neighs/atom = 93.57141632373114
		Neighbor list builds = 2
		Dangerous builds = 0
		Total wall time: 0:00:02
		Total wall time: 0:00:03

src/SHOCK/fix_msst.cpp

+52 −108

Original line number	Diff line number	Diff line
		@@ -32,6 +32,8 @@
		#include "domain.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -142,52 +144,28 @@ FixMSST::FixMSST(LAMMPS lmp, int narg, char *arg) :
		// output MSST info

		if (comm->me == 0) {
		if (screen) {
		fprintf(screen,"MSST parameters:\n");
		if (direction == 0) fprintf(screen," Shock in x direction\n");
		else if (direction == 1) fprintf(screen," Shock in y direction\n");
		else if (direction == 2) fprintf(screen," Shock in z direction\n");
		fprintf(screen," Cell mass-like parameter qmass "
		"(units of mass^2/length^4) = %12.5e\n", qmass);
		fprintf(screen," Shock velocity = %12.5e\n", velocity);
		fprintf(screen," Artificial viscosity "
		"(units of mass/length/time) = %12.5e\n", mu);
		std::string mesg = "MSST parameters:\n";
		if (direction == 0) mesg += " Shock in x direction\n";
		else if (direction == 1) mesg += " Shock in y direction\n";
		else if (direction == 2) mesg += " Shock in z direction\n";
		mesg += fmt::format(" Cell mass-like parameter qmass "
		"(units of mass^2/length^4) = {:.8g}\n", qmass);
		mesg += fmt::format(" Shock velocity = {:.8g}\n", velocity);
		mesg += fmt::format(" Artificial viscosity "
		"(units of mass/length/time) = {:.8g}\n", mu);

		if (p0_set)
		fprintf(screen," Initial pressure specified to be %12.5e\n", p0);
		else fprintf(screen," Initial pressure calculated on first step\n");
		mesg += fmt::format(" Initial pressure specified to be {:.8g}\n", p0);
		else mesg += " Initial pressure calculated on first step\n";

		if (v0_set)
		fprintf(screen," Initial volume specified to be %12.5e\n", v0);
		else fprintf(screen," Initial volume calculated on first step\n");
		mesg += fmt::format(" Initial volume specified to be {:.8g}\n", v0);
		else mesg += " Initial volume calculated on first step\n";

		if (e0_set)
		fprintf(screen," Initial energy specified to be %12.5e\n", e0);
		else fprintf(screen," Initial energy calculated on first step\n");
		}
		if (logfile) {
		fprintf(logfile,"MSST parameters:\n");
		if (direction == 0) fprintf(logfile," Shock in x direction\n");
		else if (direction == 1) fprintf(logfile," Shock in y direction\n");
		else if (direction == 2) fprintf(logfile," Shock in z direction\n");
		fprintf(logfile," Cell mass-like parameter qmass "
		"(units of mass^2/length^4) = %12.5e\n", qmass);
		fprintf(logfile," Shock velocity = %12.5e\n", velocity);
		fprintf(logfile," Artificial viscosity "
		"(units of mass/length/time) = %12.5e\n", mu);

		if (p0_set)
		fprintf(logfile," Initial pressure specified to be %12.5e\n", p0);
		else fprintf(logfile," Initial pressure calculated on first step\n");

		if (v0_set)
		fprintf(logfile," Initial volume specified to be %12.5e\n", v0);
		else fprintf(logfile," Initial volume calculated on first step\n");

		if (e0_set)
		fprintf(logfile," Initial energy specified to be %12.5e\n", e0);
		else fprintf(logfile," Initial energy calculated on first step\n");
		}
		mesg += fmt::format(" Initial energy specified to be {:.8g}\n", e0);
		else mesg += " Initial energy calculated on first step\n";
		utils::logmesg(lmp,mesg);
		}

		// check for periodicity in controlled dimensions
		@@ -199,51 +177,29 @@ FixMSST::FixMSST(LAMMPS lmp, int narg, char *arg) :
		// compute group = all since pressure is always global (group all)
		// and thus its KE/temperature contribution should use group all

		int n = strlen(id) + 10;
		id_temp = new char[n];
		strcpy(id_temp,id);
		strcat(id_temp,"MSST_temp");

		char *newarg = new char[3];
		newarg[0] = id_temp;
		newarg[1] = (char *) "all";
		newarg[2] = (char *) "temp";
		modify->add_compute(3,newarg);
		delete [] newarg;
		std::string fixcmd = std::string(id) + "MSST_temp";
		id_temp = new char[fixcmd.size()+1];
		strcpy(id_temp,fixcmd.c_str());
		modify->add_compute(fixcmd + " all temp");
		tflag = 1;

		// create a new pressure compute
		// id = fix-ID + "MSST_press", compute group = all
		// pass id_temp as 4th arg to pressure constructor

		n = strlen(id) + 11;
		id_press = new char[n];
		strcpy(id_press,id);
		strcat(id_press,"MSST_press");

		newarg = new char*[4];
		newarg[0] = id_press;
		newarg[1] = (char *) "all";
		newarg[2] = (char *) "pressure";
		newarg[3] = id_temp;
		modify->add_compute(4,newarg);
		delete [] newarg;
		fixcmd = std::string(id) + "MSST_press";
		id_press = new char[fixcmd.size()+1];
		strcpy(id_press,fixcmd.c_str());
		modify->add_compute(fixcmd + " all pressure " + std::string(id_temp));
		pflag = 1;

		// create a new potential energy compute
		// id = fix-ID + "MSST_pe", compute group = all

		n = strlen(id) + 8;
		id_pe = new char[n];
		strcpy(id_pe,id);
		strcat(id_pe,"MSST_pe");

		newarg = new char*[3];
		newarg[0] = id_pe;
		newarg[1] = (char*) "all";
		newarg[2] = (char*) "pe";
		modify->add_compute(3,newarg);
		delete [] newarg;
		fixcmd = std::string(id) + "MSST_pe";
		id_pe = new char[fixcmd.size()+1];
		strcpy(id_pe,fixcmd.c_str());
		modify->add_compute(fixcmd + " all pe");
		peflag = 1;

		// initialize the time derivative of the volume
		@@ -334,21 +290,21 @@ void FixMSST::init()
		rfix = NULL;

		for (int i = 0; i < modify->nfix; i++)
		if (strcmp(modify->fix[i]->style,"rigid") == 0 \|\|
		strcmp(modify->fix[i]->style,"poems") == 0) nrigid++;
		if (utils::strmatch(modify->fix[i]->style,"^rigid") \|\|
		utils::strmatch(modify->fix[i]->style,"^poems$")) nrigid++;
		if (nrigid) {
		rfix = new int[nrigid];
		nrigid = 0;
		for (int i = 0; i < modify->nfix; i++)
		if (strcmp(modify->fix[i]->style,"rigid") == 0 \|\|
		strcmp(modify->fix[i]->style,"poems") == 0) rfix[nrigid++] = i;
		if (utils::strmatch(modify->fix[i]->style,"^rigid") \|\|
		utils::strmatch(modify->fix[i]->style,"^poems$")) rfix[nrigid++] = i;
		}

		// find fix external being used to drive LAMMPS from DFTB+

		if (dftb) {
		for (int i = 0; i < modify->nfix; i++)
		if (strcmp(modify->fix[i]->style,"external") == 0)
		if (utils::strmatch(modify->fix[i]->style,"^external$"))
		fix_external = (FixExternal *) modify->fix[i];
		if (fix_external == NULL)
		error->all(FLERR,"Fix msst dftb cannot be used w/out fix external");
		@@ -371,31 +327,24 @@ void FixMSST::setup(int /vflag/)
		if ( v0_set == 0 ) {
		v0 = compute_vol();
		v0_set = 1;
		if (comm->me == 0) {
		if ( screen ) fprintf(screen,"Fix MSST v0 = %12.5e\n", v0);
		if ( logfile ) fprintf(logfile,"Fix MSST v0 = %12.5e\n", v0);
		}
		if (comm->me == 0)
		utils::logmesg(lmp,fmt::format("Fix MSST v0 = {:.8g}\n", v0));
		}

		if ( p0_set == 0 ) {
		p0 = p_current[direction];
		p0_set = 1;

		if ( comm->me == 0 ) {
		if ( screen ) fprintf(screen,"Fix MSST p0 = %12.5e\n", p0);
		if ( logfile ) fprintf(logfile,"Fix MSST p0 = %12.5e\n", p0);
		}
		if ( comm->me == 0 )
		utils::logmesg(lmp,fmt::format("Fix MSST p0 = {:.8g}\n", p0));
		}

		if ( e0_set == 0 ) {
		e0 = compute_etotal();
		e0_set = 1;

		if ( comm->me == 0 ) {
		if ( screen ) fprintf(screen,"Fix MSST e0 = to be %12.5e\n",e0);
		if ( logfile ) fprintf(logfile,"Fix MSST e0 = to be %12.5e\n",e0);
		}

		if ( comm->me == 0 )
		utils::logmesg(lmp,fmt::format("Fix MSST e0 = {:.8g}\n", e0));
		}

		temperature->compute_vector();
		@@ -415,16 +364,11 @@ void FixMSST::setup(int /vflag/)
		omega[direction]=-1*sqrt(fac1);
		double fac2 = omega[direction]/v0;

		if ( comm->me == 0 && tscale != 1.0) {
		if ( screen )
		fprintf(screen,"Fix MSST initial strain rate of %12.5e established "
		"by reducing temperature by factor of %12.5e\n",
		fac2,tscale);
		if ( logfile )
		fprintf(logfile,"Fix MSST initial strain rate of %12.5e established "
		"by reducing temperature by factor of %12.5e\n",
		fac2,tscale);
		}
		if ( comm->me == 0 && tscale != 1.0)
		utils::logmesg(lmp,fmt::format("Fix MSST initial strain rate of "
		"{:.8g} established by reducing "
		"temperature by factor of {:.8g}\n",
		fac2,tscale));
		for (int i = 0; i < atom->nlocal; i++) {
		if (mask[i] & groupbit) {
		for (int k = 0; k < 3; k++ ) {

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