From 763c84739fcf152b173007b5ca4d8ffb7dcddcd6 Mon Sep 17 00:00:00 2001
From: afonsofrancof <me@afonsofrancof.com>
Date: Mon, 16 Oct 2023 19:51:28 +0100
Subject: [PATCH] gcc flags changed

---
 Makefile   |    2 +-
 out/MD     |  Bin 77280 -> 80464 bytes
 src/MD.cpp | 1062 ++++++++++++++++++++++++++--------------------------
 3 files changed, 526 insertions(+), 538 deletions(-)

diff --git a/Makefile b/Makefile
index d6466e6..25e47df 100644
--- a/Makefile
+++ b/Makefile
@@ -6,7 +6,7 @@ ts := $(shell /usr/bin/date "+%d-%m__%H_%M_%S")
 .DEFAULT_GOAL = MD
 
 MD: $(SRC)/MD.cpp
-	$(CC) $(CFLAGS) $(SRC)MD.cpp -lm -O2 -ftree-vectorize -funroll-loops -pg -g -o ./out/MD
+	$(CC) $(CFLAGS) $(SRC)MD.cpp -lm -march=native -mavx -O2 -ftree-vectorize -funroll-loops -pg -g -o ./out/MD
 
 MDorig: $(SRC)/MD-original.cpp
 	$(CC) $(CFLAGS) $(SRC)MD-original.cpp -lm -O2 -pg -o ./out/MD-original
diff --git a/out/MD b/out/MD
index 28c74964ee8e683b98544118d25c836eb0384d4c..43cdfc432a923bc79cda4640566c7d20cd06334f 100755
GIT binary patch
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diff --git a/src/MD.cpp b/src/MD.cpp
index 97b4b42..b03710b 100644
--- a/src/MD.cpp
+++ b/src/MD.cpp
@@ -65,422 +65,416 @@ char atype[10];
 //  Function prototypes
 //  initialize positions on simple cubic lattice, also calls function to
 //  initialize velocities
-void initialize ();
+void initialize();
 //  update positions and velocities using Velocity Verlet algorithm
 //  print particle coordinates to file for rendering via VMD or other animation
 //  software return 'instantaneous pressure'
-double VelocityVerlet (double dt, int iter, double *PE, FILE *fp);
+double VelocityVerlet(double dt, int iter, double *PE, FILE *fp);
 //  Compute Force using F = -dV/dr
 //  solve F = ma for use in Velocity Verlet
-void computeAccelerations ();
+void computeAccelerations();
 //  Numerical Recipes function for generation gaussian distribution
-double gaussdist ();
+double gaussdist();
 //  Initialize velocities according to user-supplied initial Temperature
 //  (Tinit)
-void initializeVelocities ();
+void initializeVelocities();
 //  Compute total potential energy from particle coordinates
-double Potential ();
+double Potential();
 //  Compute mean squared velocity from particle velocities
-double MeanSquaredVelocity ();
+double MeanSquaredVelocity();
 //  Compute total kinetic energy from particle mass and velocities
-double Kinetic ();
+double Kinetic();
 
-int
-main () {
+int main() {
 
-	//  variable delcarations
-	int i;
-	double dt, Vol, Temp, Press, Pavg, Tavg, rho;
-	double VolFac, TempFac, PressFac, timefac;
-	double KE, PE, mvs, gc, Z;
-	char trash[10000], prefix[1000], tfn[1000], ofn[1000], afn[1000];
-	FILE *infp, *tfp, *ofp, *afp;
+  //  variable delcarations
+  int i;
+  double dt, Vol, Temp, Press, Pavg, Tavg, rho;
+  double VolFac, TempFac, PressFac, timefac;
+  double KE, PE, mvs, gc, Z;
+  char trash[10000], prefix[1000], tfn[1000], ofn[1000], afn[1000];
+  FILE *infp, *tfp, *ofp, *afp;
 
-	printf ("\n  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
-	printf ("                  WELCOME TO WILLY P CHEM MD!\n");
-	printf ("  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
-	printf ("\n  ENTER A TITLE FOR YOUR CALCULATION!\n");
-	scanf ("%s", prefix);
-	strcpy (tfn, prefix);
-	strcat (tfn, "_traj.xyz");
-	strcpy (ofn, prefix);
-	strcat (ofn, "_output.txt");
-	strcpy (afn, prefix);
-	strcat (afn, "_average.txt");
+  printf("\n  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
+  printf("                  WELCOME TO WILLY P CHEM MD!\n");
+  printf("  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
+  printf("\n  ENTER A TITLE FOR YOUR CALCULATION!\n");
+  scanf("%s", prefix);
+  strcpy(tfn, prefix);
+  strcat(tfn, "_traj.xyz");
+  strcpy(ofn, prefix);
+  strcat(ofn, "_output.txt");
+  strcpy(afn, prefix);
+  strcat(afn, "_average.txt");
 
-	printf ("\n  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
-	printf ("                  TITLE ENTERED AS '%s'\n", prefix);
-	printf ("  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
+  printf("\n  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
+  printf("                  TITLE ENTERED AS '%s'\n", prefix);
+  printf("  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
 
-	/*     Table of values for Argon relating natural units to SI units:
-	 *     These are derived from Lennard-Jones parameters from the article
-	 *     "Liquid argon: Monte carlo and molecular dynamics calculations"
-	 *     J.A. Barker , R.A. Fisher & R.O. Watts
-	 *     Mol. Phys., Vol. 21, 657-673 (1971)
-	 *
-	 *     mass:     6.633e-26 kg          = one natural unit of mass for
-	 *argon, by definition energy:   1.96183e-21 J      = one natural unit of
-	 *energy for argon, directly from L-J parameters length:   3.3605e-10  m =
-	 *one natural unit of length for argon, directly from L-J parameters
-	 *     volume:   3.79499-29 m^3        = one natural unit of volume for
-	 *argon, by length^3 time:     1.951e-12 s           = one natural unit of
-	 *time for argon, by length*sqrt(mass/energy)
-	 ***************************************************************************************/
+  /*     Table of values for Argon relating natural units to SI units:
+   *     These are derived from Lennard-Jones parameters from the article
+   *     "Liquid argon: Monte carlo and molecular dynamics calculations"
+   *     J.A. Barker , R.A. Fisher & R.O. Watts
+   *     Mol. Phys., Vol. 21, 657-673 (1971)
+   *
+   *     mass:     6.633e-26 kg          = one natural unit of mass for
+   *argon, by definition energy:   1.96183e-21 J      = one natural unit of
+   *energy for argon, directly from L-J parameters length:   3.3605e-10  m =
+   *one natural unit of length for argon, directly from L-J parameters
+   *     volume:   3.79499-29 m^3        = one natural unit of volume for
+   *argon, by length^3 time:     1.951e-12 s           = one natural unit of
+   *time for argon, by length*sqrt(mass/energy)
+   ***************************************************************************************/
 
-	//  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-	//  Edit these factors to be computed in terms of basic properties in
-	//  natural units of the gas being simulated
+  //  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+  //  Edit these factors to be computed in terms of basic properties in
+  //  natural units of the gas being simulated
 
-	printf ("\n  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
-	printf ("  WHICH NOBLE GAS WOULD YOU LIKE TO SIMULATE? (DEFAULT IS ARGON)\n");
-	printf ("\n  FOR HELIUM,  TYPE 'He' THEN PRESS 'return' TO CONTINUE\n");
-	printf ("  FOR NEON,    TYPE 'Ne' THEN PRESS 'return' TO CONTINUE\n");
-	printf ("  FOR ARGON,   TYPE 'Ar' THEN PRESS 'return' TO CONTINUE\n");
-	printf ("  FOR KRYPTON, TYPE 'Kr' THEN PRESS 'return' TO CONTINUE\n");
-	printf ("  FOR XENON,   TYPE 'Xe' THEN PRESS 'return' TO CONTINUE\n");
-	printf ("  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
-	scanf ("%s", atype);
+  printf("\n  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
+  printf("  WHICH NOBLE GAS WOULD YOU LIKE TO SIMULATE? (DEFAULT IS ARGON)\n");
+  printf("\n  FOR HELIUM,  TYPE 'He' THEN PRESS 'return' TO CONTINUE\n");
+  printf("  FOR NEON,    TYPE 'Ne' THEN PRESS 'return' TO CONTINUE\n");
+  printf("  FOR ARGON,   TYPE 'Ar' THEN PRESS 'return' TO CONTINUE\n");
+  printf("  FOR KRYPTON, TYPE 'Kr' THEN PRESS 'return' TO CONTINUE\n");
+  printf("  FOR XENON,   TYPE 'Xe' THEN PRESS 'return' TO CONTINUE\n");
+  printf("  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
+  scanf("%s", atype);
 
-	if (strcmp (atype, "He") == 0) {
+  if (strcmp(atype, "He") == 0) {
 
-		VolFac = 1.8399744000000005e-29;
-		PressFac = 8152287.336171632;
-		TempFac = 10.864459551225972;
-		timefac = 1.7572698825166272e-12;
-	} else if (strcmp (atype, "Ne") == 0) {
+    VolFac = 1.8399744000000005e-29;
+    PressFac = 8152287.336171632;
+    TempFac = 10.864459551225972;
+    timefac = 1.7572698825166272e-12;
+  } else if (strcmp(atype, "Ne") == 0) {
 
-		VolFac = 2.0570823999999997e-29;
-		PressFac = 27223022.27659913;
-		TempFac = 40.560648991243625;
-		timefac = 2.1192341945685407e-12;
-	} else if (strcmp (atype, "Ar") == 0) {
+    VolFac = 2.0570823999999997e-29;
+    PressFac = 27223022.27659913;
+    TempFac = 40.560648991243625;
+    timefac = 2.1192341945685407e-12;
+  } else if (strcmp(atype, "Ar") == 0) {
 
-		VolFac = 3.7949992920124995e-29;
-		PressFac = 51695201.06691862;
-		TempFac = 142.0950000000000;
-		timefac = 2.09618e-12;
-		// strcpy(atype,"Ar");
-	} else if (strcmp (atype, "Kr") == 0) {
+    VolFac = 3.7949992920124995e-29;
+    PressFac = 51695201.06691862;
+    TempFac = 142.0950000000000;
+    timefac = 2.09618e-12;
+    // strcpy(atype,"Ar");
+  } else if (strcmp(atype, "Kr") == 0) {
 
-		VolFac = 4.5882712000000004e-29;
-		PressFac = 59935428.40275003;
-		TempFac = 199.1817584391428;
-		timefac = 8.051563913585078e-13;
-	} else if (strcmp (atype, "Xe") == 0) {
+    VolFac = 4.5882712000000004e-29;
+    PressFac = 59935428.40275003;
+    TempFac = 199.1817584391428;
+    timefac = 8.051563913585078e-13;
+  } else if (strcmp(atype, "Xe") == 0) {
 
-		VolFac = 5.4872e-29;
-		PressFac = 70527773.72794868;
-		TempFac = 280.30305642163006;
-		timefac = 9.018957925790732e-13;
-	} else {
+    VolFac = 5.4872e-29;
+    PressFac = 70527773.72794868;
+    TempFac = 280.30305642163006;
+    timefac = 9.018957925790732e-13;
+  } else {
 
-		VolFac = 3.7949992920124995e-29;
-		PressFac = 51695201.06691862;
-		TempFac = 142.0950000000000;
-		timefac = 2.09618e-12;
-		strcpy (atype, "Ar");
-	}
-	printf ("\n  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
-	printf ("\n                     YOU ARE SIMULATING %s GAS! \n", atype);
-	printf ("\n  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
+    VolFac = 3.7949992920124995e-29;
+    PressFac = 51695201.06691862;
+    TempFac = 142.0950000000000;
+    timefac = 2.09618e-12;
+    strcpy(atype, "Ar");
+  }
+  printf("\n  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
+  printf("\n                     YOU ARE SIMULATING %s GAS! \n", atype);
+  printf("\n  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
 
-	printf ("\n  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
-	printf ("\n  YOU WILL NOW ENTER A FEW SIMULATION PARAMETERS\n");
-	printf ("  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
-	printf ("\n\n  ENTER THE INTIAL TEMPERATURE OF YOUR GAS IN KELVIN\n");
-	scanf ("%lf", &Tinit);
-	// Make sure temperature is a positive number!
-	if (Tinit < 0.) {
-		printf ("\n  !!!!! ABSOLUTE TEMPERATURE MUST BE A POSITIVE "
-				"NUMBER!  PLEASE "
-				"TRY AGAIN WITH A POSITIVE TEMPERATURE!!!\n");
-		exit (0);
-	}
-	// Convert initial temperature from kelvin to natural units
-	Tinit /= TempFac;
+  printf("\n  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
+  printf("\n  YOU WILL NOW ENTER A FEW SIMULATION PARAMETERS\n");
+  printf("  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n");
+  printf("\n\n  ENTER THE INTIAL TEMPERATURE OF YOUR GAS IN KELVIN\n");
+  scanf("%lf", &Tinit);
+  // Make sure temperature is a positive number!
+  if (Tinit < 0.) {
+    printf("\n  !!!!! ABSOLUTE TEMPERATURE MUST BE A POSITIVE "
+           "NUMBER!  PLEASE "
+           "TRY AGAIN WITH A POSITIVE TEMPERATURE!!!\n");
+    exit(0);
+  }
+  // Convert initial temperature from kelvin to natural units
+  Tinit /= TempFac;
 
-	printf ("\n\n  ENTER THE NUMBER DENSITY IN moles/m^3\n");
-	printf ("  FOR REFERENCE, NUMBER DENSITY OF AN IDEAL GAS AT STP IS ABOUT 40 "
-			"moles/m^3\n");
-	printf ("  NUMBER DENSITY OF LIQUID ARGON AT 1 ATM AND 87 K IS ABOUT 35000 "
-			"moles/m^3\n");
+  printf("\n\n  ENTER THE NUMBER DENSITY IN moles/m^3\n");
+  printf("  FOR REFERENCE, NUMBER DENSITY OF AN IDEAL GAS AT STP IS ABOUT 40 "
+         "moles/m^3\n");
+  printf("  NUMBER DENSITY OF LIQUID ARGON AT 1 ATM AND 87 K IS ABOUT 35000 "
+         "moles/m^3\n");
 
-	scanf ("%lf", &rho);
+  scanf("%lf", &rho);
 
-	N = 10 * 216;
-	Vol = N / (rho * NA);
+  N = 10 * 216;
+  Vol = N / (rho * NA);
 
-	Vol /= VolFac;
+  Vol /= VolFac;
 
-	//  Limiting N to MAXPART for practical reasons
-	if (N >= MAXPART) {
+  //  Limiting N to MAXPART for practical reasons
+  if (N >= MAXPART) {
 
-		printf ("\n\n\n  MAXIMUM NUMBER OF PARTICLES IS %i\n\n  PLEASE "
-				"ADJUST YOUR "
-				"INPUT FILE ACCORDINGLY \n\n",
-				MAXPART);
-		exit (0);
-	}
-	//  Check to see if the volume makes sense - is it too small?
-	//  Remember VDW radius of the particles is 1 natural unit of length
-	//  and volume = L*L*L, so if V = N*L*L*L = N, then all the particles
-	//  will be initialized with an interparticle separation equal to 2xVDW
-	//  radius
-	if (Vol < N) {
+    printf("\n\n\n  MAXIMUM NUMBER OF PARTICLES IS %i\n\n  PLEASE "
+           "ADJUST YOUR "
+           "INPUT FILE ACCORDINGLY \n\n",
+           MAXPART);
+    exit(0);
+  }
+  //  Check to see if the volume makes sense - is it too small?
+  //  Remember VDW radius of the particles is 1 natural unit of length
+  //  and volume = L*L*L, so if V = N*L*L*L = N, then all the particles
+  //  will be initialized with an interparticle separation equal to 2xVDW
+  //  radius
+  if (Vol < N) {
 
-		printf ("\n\n\n  YOUR DENSITY IS VERY HIGH!\n\n");
-		printf ("  THE NUMBER OF PARTICLES IS %i AND THE AVAILABLE VOLUME "
-				"IS %f "
-				"NATURAL UNITS\n",
-				N, Vol);
-		printf ("  SIMULATIONS WITH DENSITY GREATER THAN 1 PARTCICLE/(1 "
-				"Natural "
-				"Unit of Volume) MAY DIVERGE\n");
-		printf ("  PLEASE ADJUST YOUR INPUT FILE ACCORDINGLY AND RETRY\n\n");
-		exit (0);
-	}
-	// Vol = L*L*L;
-	// Length of the box in natural units:
-	L = pow (Vol, (1. / 3));
+    printf("\n\n\n  YOUR DENSITY IS VERY HIGH!\n\n");
+    printf("  THE NUMBER OF PARTICLES IS %i AND THE AVAILABLE VOLUME "
+           "IS %f "
+           "NATURAL UNITS\n",
+           N, Vol);
+    printf("  SIMULATIONS WITH DENSITY GREATER THAN 1 PARTCICLE/(1 "
+           "Natural "
+           "Unit of Volume) MAY DIVERGE\n");
+    printf("  PLEASE ADJUST YOUR INPUT FILE ACCORDINGLY AND RETRY\n\n");
+    exit(0);
+  }
+  // Vol = L*L*L;
+  // Length of the box in natural units:
+  L = pow(Vol, (1. / 3));
 
-	//  Files that we can write different quantities to
-	tfp = fopen (tfn, "w"); //  The MD trajectory, coordinates of every
-							//  particle at each timestep
-	ofp = fopen (ofn,
-				 "w");		//  Output of other quantities (T, P, gc, etc) at every timestep
-	afp = fopen (afn, "w"); //  Average T, P, gc, etc from the simulation
+  //  Files that we can write different quantities to
+  tfp = fopen(tfn, "w"); //  The MD trajectory, coordinates of every
+                         //  particle at each timestep
+  ofp = fopen(
+      ofn,
+      "w"); //  Output of other quantities (T, P, gc, etc) at every timestep
+  afp = fopen(afn, "w"); //  Average T, P, gc, etc from the simulation
 
-	int NumTime;
-	if (strcmp (atype, "He") == 0) {
+  int NumTime;
+  if (strcmp(atype, "He") == 0) {
 
-		// dt in natural units of time s.t. in SI it is 5 f.s. for all
-		// other gasses
-		dt = 0.2e-14 / timefac;
-		//  We will run the simulation for NumTime timesteps.
-		//  The total time will be NumTime*dt in natural units
-		//  And NumTime*dt multiplied by the appropriate conversion factor
-		//  for time in seconds
-		NumTime = 50000;
-	} else {
-		dt = 0.5e-14 / timefac;
-		NumTime = 200;
-	}
+    // dt in natural units of time s.t. in SI it is 5 f.s. for all
+    // other gasses
+    dt = 0.2e-14 / timefac;
+    //  We will run the simulation for NumTime timesteps.
+    //  The total time will be NumTime*dt in natural units
+    //  And NumTime*dt multiplied by the appropriate conversion factor
+    //  for time in seconds
+    NumTime = 50000;
+  } else {
+    dt = 0.5e-14 / timefac;
+    NumTime = 200;
+  }
 
-	//  Put all the atoms in simple crystal lattice and give them random
-	//  velocities that corresponds to the initial temperature we have
-	//  specified
-	initialize ();
+  //  Put all the atoms in simple crystal lattice and give them random
+  //  velocities that corresponds to the initial temperature we have
+  //  specified
+  initialize();
 
-	//  Based on their positions, calculate the ininial intermolecular forces
-	//  The accellerations of each particle will be defined from the forces and
-	//  their mass, and this will allow us to update their positions via
-	//  Newton's law
-	computeAccelerations ();
+  //  Based on their positions, calculate the ininial intermolecular forces
+  //  The accellerations of each particle will be defined from the forces and
+  //  their mass, and this will allow us to update their positions via
+  //  Newton's law
+  computeAccelerations();
 
-	// Print number of particles to the trajectory file
-	fprintf (tfp, "%i\n", N);
+  // Print number of particles to the trajectory file
+  fprintf(tfp, "%i\n", N);
 
-	//  We want to calculate the average Temperature and Pressure for the
-	//  simulation The variables need to be set to zero initially
-	Pavg = 0;
-	Tavg = 0;
+  //  We want to calculate the average Temperature and Pressure for the
+  //  simulation The variables need to be set to zero initially
+  Pavg = 0;
+  Tavg = 0;
 
-	int tenp = floor (NumTime / 10);
-	fprintf (ofp, "  time (s)              T(t) (K)              P(t) (Pa)           "
-				  "Kinetic En. (n.u.)     Potential En. (n.u.) Total En. (n.u.)\n");
-	printf ("  PERCENTAGE OF CALCULATION COMPLETE:\n  [");
-	for (i = 0; i < NumTime + 1; i++) {
+  int tenp = floor(NumTime / 10);
+  fprintf(ofp,
+          "  time (s)              T(t) (K)              P(t) (Pa)           "
+          "Kinetic En. (n.u.)     Potential En. (n.u.) Total En. (n.u.)\n");
+  printf("  PERCENTAGE OF CALCULATION COMPLETE:\n  [");
+  for (i = 0; i < NumTime + 1; i++) {
 
-		//  This just prints updates on progress of the calculation for the
-		//  users convenience
-		if (i == tenp)
-			printf (" 10 |");
-		else if (i == 2 * tenp)
-			printf (" 20 |");
-		else if (i == 3 * tenp)
-			printf (" 30 |");
-		else if (i == 4 * tenp)
-			printf (" 40 |");
-		else if (i == 5 * tenp)
-			printf (" 50 |");
-		else if (i == 6 * tenp)
-			printf (" 60 |");
-		else if (i == 7 * tenp)
-			printf (" 70 |");
-		else if (i == 8 * tenp)
-			printf (" 80 |");
-		else if (i == 9 * tenp)
-			printf (" 90 |");
-		else if (i == 10 * tenp)
-			printf (" 100 ]\n");
-		fflush (stdout);
+    //  This just prints updates on progress of the calculation for the
+    //  users convenience
+    if (i == tenp)
+      printf(" 10 |");
+    else if (i == 2 * tenp)
+      printf(" 20 |");
+    else if (i == 3 * tenp)
+      printf(" 30 |");
+    else if (i == 4 * tenp)
+      printf(" 40 |");
+    else if (i == 5 * tenp)
+      printf(" 50 |");
+    else if (i == 6 * tenp)
+      printf(" 60 |");
+    else if (i == 7 * tenp)
+      printf(" 70 |");
+    else if (i == 8 * tenp)
+      printf(" 80 |");
+    else if (i == 9 * tenp)
+      printf(" 90 |");
+    else if (i == 10 * tenp)
+      printf(" 100 ]\n");
+    fflush(stdout);
 
-		// This updates the positions and velocities using Newton's Laws
-		// Also computes the Pressure as the sum of momentum changes from
-		// wall collisions / timestep which is a Kinetic Theory of gasses
-		// concept of Pressure
-		Press = VelocityVerlet (dt, i + 1, &PE, tfp);
-		Press *= PressFac;
+    // This updates the positions and velocities using Newton's Laws
+    // Also computes the Pressure as the sum of momentum changes from
+    // wall collisions / timestep which is a Kinetic Theory of gasses
+    // concept of Pressure
+    Press = VelocityVerlet(dt, i + 1, &PE, tfp);
+    Press *= PressFac;
 
-		//  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-		//  Now we would like to calculate somethings about the system:
-		//  Instantaneous mean velocity squared, Temperature, Pressure
-		//  Potential, and Kinetic Energy
-		//  We would also like to use the IGL to try to see if we can
-		//  extract the gas constant
-		mvs = MeanSquaredVelocity ();
-		KE = Kinetic ();
+    //  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+    //  Now we would like to calculate somethings about the system:
+    //  Instantaneous mean velocity squared, Temperature, Pressure
+    //  Potential, and Kinetic Energy
+    //  We would also like to use the IGL to try to see if we can
+    //  extract the gas constant
+    mvs = MeanSquaredVelocity();
+    KE = Kinetic();
 
-		// Temperature from Kinetic Theory
-		Temp = m * mvs / (3 * kB) * TempFac;
+    // Temperature from Kinetic Theory
+    Temp = m * mvs / (3 * kB) * TempFac;
 
-		// Instantaneous gas constant and compressibility - not well
-		// defined because pressure may be zero in some instances because
-		// there will be zero wall collisions, pressure may be very high in
-		// some instances because there will be a number of collisions
-		gc = NA * Press * (Vol * VolFac) / (N * Temp);
-		Z = Press * (Vol * VolFac) / (N * kBSI * Temp);
+    // Instantaneous gas constant and compressibility - not well
+    // defined because pressure may be zero in some instances because
+    // there will be zero wall collisions, pressure may be very high in
+    // some instances because there will be a number of collisions
+    gc = NA * Press * (Vol * VolFac) / (N * Temp);
+    Z = Press * (Vol * VolFac) / (N * kBSI * Temp);
 
-		Tavg += Temp;
-		Pavg += Press;
+    Tavg += Temp;
+    Pavg += Press;
 
-		fprintf (ofp, "  %8.4e  %20.12f  %20.12f %20.12f  %20.12f  %20.12f \n", i * dt * timefac,
-				 Temp, Press, KE, PE, KE + PE);
-	}
+    fprintf(ofp, "  %8.4e  %20.12f  %20.12f %20.12f  %20.12f  %20.12f \n",
+            i * dt * timefac, Temp, Press, KE, PE, KE + PE);
+  }
 
-	// Because we have calculated the instantaneous temperature and pressure,
-	// we can take the average over the whole simulation here
-	Pavg /= NumTime;
-	Tavg /= NumTime;
-	Z = Pavg * (Vol * VolFac) / (N * kBSI * Tavg);
-	gc = NA * Pavg * (Vol * VolFac) / (N * Tavg);
-	fprintf (afp, "  Total Time (s)      T (K)               P (Pa)      PV/nT "
-				  "(J/(mol K))         Z           V (m^3)              N\n");
-	fprintf (afp, " --------------   -----------        ---------------   "
-				  "--------------   ---------------   ------------   -----------\n");
-	fprintf (afp,
-			 "  %8.4e  %15.5f       %15.5f     %10.5f       %10.5f        %10.5e  "
-			 "       %i\n",
-			 i * dt * timefac, Tavg, Pavg, gc, Z, Vol * VolFac, N);
+  // Because we have calculated the instantaneous temperature and pressure,
+  // we can take the average over the whole simulation here
+  Pavg /= NumTime;
+  Tavg /= NumTime;
+  Z = Pavg * (Vol * VolFac) / (N * kBSI * Tavg);
+  gc = NA * Pavg * (Vol * VolFac) / (N * Tavg);
+  fprintf(afp, "  Total Time (s)      T (K)               P (Pa)      PV/nT "
+               "(J/(mol K))         Z           V (m^3)              N\n");
+  fprintf(afp,
+          " --------------   -----------        ---------------   "
+          "--------------   ---------------   ------------   -----------\n");
+  fprintf(afp,
+          "  %8.4e  %15.5f       %15.5f     %10.5f       %10.5f        %10.5e  "
+          "       %i\n",
+          i * dt * timefac, Tavg, Pavg, gc, Z, Vol * VolFac, N);
 
-	printf ("\n  TO ANIMATE YOUR SIMULATION, OPEN THE FILE \n  '%s' WITH VMD "
-			"AFTER THE SIMULATION COMPLETES\n",
-			tfn);
-	printf ("\n  TO ANALYZE INSTANTANEOUS DATA ABOUT YOUR MOLECULE, OPEN THE FILE "
-			"\n "
-			" '%s' WITH YOUR FAVORITE TEXT EDITOR OR IMPORT THE DATA INTO EXCEL\n",
-			ofn);
-	printf ("\n  THE FOLLOWING THERMODYNAMIC AVERAGES WILL BE COMPUTED AND "
-			"WRITTEN TO THE FILE  \n  '%s':\n",
-			afn);
-	printf ("\n  AVERAGE TEMPERATURE (K):                 %15.5f\n", Tavg);
-	printf ("\n  AVERAGE PRESSURE  (Pa):                  %15.5f\n", Pavg);
-	printf ("\n  PV/nT (J * mol^-1 K^-1):                 %15.5f\n", gc);
-	printf ("\n  PERCENT ERROR of pV/nT AND GAS CONSTANT: %15.5f\n",
-			100 * fabs (gc - 8.3144598) / 8.3144598);
-	printf ("\n  THE COMPRESSIBILITY (unitless):          %15.5f \n", Z);
-	printf ("\n  TOTAL VOLUME (m^3):                      %10.5e \n", Vol * VolFac);
-	printf ("\n  NUMBER OF PARTICLES (unitless):          %i \n", N);
+  printf("\n  TO ANIMATE YOUR SIMULATION, OPEN THE FILE \n  '%s' WITH VMD "
+         "AFTER THE SIMULATION COMPLETES\n",
+         tfn);
+  printf("\n  TO ANALYZE INSTANTANEOUS DATA ABOUT YOUR MOLECULE, OPEN THE FILE "
+         "\n "
+         " '%s' WITH YOUR FAVORITE TEXT EDITOR OR IMPORT THE DATA INTO EXCEL\n",
+         ofn);
+  printf("\n  THE FOLLOWING THERMODYNAMIC AVERAGES WILL BE COMPUTED AND "
+         "WRITTEN TO THE FILE  \n  '%s':\n",
+         afn);
+  printf("\n  AVERAGE TEMPERATURE (K):                 %15.5f\n", Tavg);
+  printf("\n  AVERAGE PRESSURE  (Pa):                  %15.5f\n", Pavg);
+  printf("\n  PV/nT (J * mol^-1 K^-1):                 %15.5f\n", gc);
+  printf("\n  PERCENT ERROR of pV/nT AND GAS CONSTANT: %15.5f\n",
+         100 * fabs(gc - 8.3144598) / 8.3144598);
+  printf("\n  THE COMPRESSIBILITY (unitless):          %15.5f \n", Z);
+  printf("\n  TOTAL VOLUME (m^3):                      %10.5e \n",
+         Vol * VolFac);
+  printf("\n  NUMBER OF PARTICLES (unitless):          %i \n", N);
 
-	fclose (tfp);
-	fclose (ofp);
-	fclose (afp);
+  fclose(tfp);
+  fclose(ofp);
+  fclose(afp);
 
-	return 0;
+  return 0;
 }
 
-void
-initialize () {
-	int n, p, i, j, k;
-	double pos;
+void initialize() {
+  int n, p, i, j, k;
+  double pos;
 
-	// Number of atoms in each direction
-	n = int (ceil (pow (N, 1.0 / 3)));
+  // Number of atoms in each direction
+  n = int(ceil(pow(N, 1.0 / 3)));
 
-	//  spacing between atoms along a given direction
-	pos = L / n;
+  //  spacing between atoms along a given direction
+  pos = L / n;
 
-	//  index for number of particles assigned positions
-	p = 0;
-	//  initialize positions
-	for (i = 0; i < n; i++) {
-		for (j = 0; j < n; j++) {
-			for (k = 0; k < n; k++) {
-				if (p < N) {
+  //  index for number of particles assigned positions
+  p = 0;
+  //  initialize positions
+  for (i = 0; i < n; i++) {
+    for (j = 0; j < n; j++) {
+      for (k = 0; k < n; k++) {
+        if (p < N) {
 
-					r[p][0] = (i + 0.5) * pos;
-					r[p][1] = (j + 0.5) * pos;
-					r[p][2] = (k + 0.5) * pos;
-				}
-				p++;
-			}
-		}
-	}
+          r[p][0] = (i + 0.5) * pos;
+          r[p][1] = (j + 0.5) * pos;
+          r[p][2] = (k + 0.5) * pos;
+        }
+        p++;
+      }
+    }
+  }
 
-	// Call function to initialize velocities
-	initializeVelocities ();
+  // Call function to initialize velocities
+  initializeVelocities();
 
-	/***********************************************
-	 *   Uncomment if you want to see what the initial positions and velocities
-	 are printf("  Printing initial positions!\n"); for (i=0; i<N; i++) {
-	 printf(" %6.3e  %6.3e  %6.3e\n",r[i][0],r[i][1],r[i][2]);
-	 }
+  /***********************************************
+   *   Uncomment if you want to see what the initial positions and velocities
+   are printf("  Printing initial positions!\n"); for (i=0; i<N; i++) {
+   printf(" %6.3e  %6.3e  %6.3e\n",r[i][0],r[i][1],r[i][2]);
+   }
 
-	 printf("  Printing initial velocities!\n");
-	 for (i=0; i<N; i++) {
-	 printf("  %6.3e  %6.3e  %6.3e\n",v[i][0],v[i][1],v[i][2]);
-	 }
-	 */
+   printf("  Printing initial velocities!\n");
+   for (i=0; i<N; i++) {
+   printf("  %6.3e  %6.3e  %6.3e\n",v[i][0],v[i][1],v[i][2]);
+   }
+   */
 }
 
 //  Function to calculate the averaged velocity squared
-double
-MeanSquaredVelocity () {
+double MeanSquaredVelocity() {
 
-	double vx2 = 0;
-	double vy2 = 0;
-	double vz2 = 0;
-	double v2;
+  double vx2 = 0;
+  double vy2 = 0;
+  double vz2 = 0;
+  double v2;
 
-	for (int i = 0; i < N; i++) {
+  for (int i = 0; i < N; i++) {
 
-		vx2 = vx2 + v[i][0] * v[i][0];
-		vy2 = vy2 + v[i][1] * v[i][1];
-		vz2 = vz2 + v[i][2] * v[i][2];
-	}
-	v2 = (vx2 + vy2 + vz2) / N;
+    vx2 = vx2 + v[i][0] * v[i][0];
+    vy2 = vy2 + v[i][1] * v[i][1];
+    vz2 = vz2 + v[i][2] * v[i][2];
+  }
+  v2 = (vx2 + vy2 + vz2) / N;
 
-	// printf("  Average of x-component of velocity squared is %f\n",v2);
-	return v2;
+  // printf("  Average of x-component of velocity squared is %f\n",v2);
+  return v2;
 }
 
 //  Function to calculate the kinetic energy of the system
-double
-Kinetic () { // Write Function here!
+double Kinetic() { // Write Function here!
 
-	double v2, kin;
+  double v2, kin;
 
-	kin = 0.;
-	for (int i = 0; i < N; i++) {
+  kin = 0.;
+  for (int i = 0; i < N; i++) {
 
-		v2 = 0.;
-		for (int j = 0; j < 3; j++) {
+    v2 = 0.;
+    for (int j = 0; j < 3; j++) {
 
-			v2 += v[i][j] * v[i][j];
-		}
-		kin += m * v2 / 2.;
-	}
+      v2 += v[i][j] * v[i][j];
+    }
+    kin += m * v2 / 2.;
+  }
 
-	// printf("  Total Kinetic Energy is %f\n",N*mvs*m/2.);
-	return kin;
+  // printf("  Total Kinetic Energy is %f\n",N*mvs*m/2.);
+  return kin;
 }
 
-double
-getF (double dist) {}
-
-double
-getLocalPot (double dist) {}
-
 // void
 // transposeMatrix (double mat[MAXPART][3], double matT[3][MAXPART]) {
 //	for (int i = 0; i < 3; i++) {
@@ -490,254 +484,248 @@ getLocalPot (double dist) {}
 //	}
 // }
 
-double
-PotentialAndAcceleration () {
-	memset (a, 0, sizeof (a));
-	double Pot = 0.;
-	// double rT[3][MAXPART];
-	// transposeMatrix (r, rT);
+double PotentialAndAcceleration() {
+  memset(a, 0, sizeof(a));
+  double Pot = 0.;
+  // double rT[3][MAXPART];
+  // transposeMatrix (r, rT);
 
-	for (int i = 0; i < N - 1; i++) {
-		for (int j = i + 1; j < N; j++) {
-			double quot, rnorm, term1, term2;
-			// CALCULATE POTENTIAL ENERGY
-			double dist = 0.;
-			double posItoJ[3]; // position of i relative to j
+  for (int i = 0; i < N - 1; i++) {
+    for (int j = i + 1; j < N; j++) {
+      double quot, rnorm, term1, term2;
+      // CALCULATE POTENTIAL ENERGY
+      double dist = 0.;
+      double posItoJ[3]; // position of i relative to j
 
-			for (int k = 0; k < 3; k++) {
-				// POT
-				double distTmp = r[i][k] - r[j][k];
-				dist += distTmp * distTmp;
-				// ACCEL
-				posItoJ[k] = distTmp;
-			}
+      for (int k = 0; k < 3; k++) {
+        // POT
+        double distTmp = r[i][k] - r[j][k];
+        dist += distTmp * distTmp;
+        // ACCEL
+        posItoJ[k] = distTmp;
+      }
 
-			quot = sigma * sigma / dist;
-			term2 = quot * quot * quot;
-			Pot += epsilon_8 * term2 * (term2 - 1);
+      quot = sigma * sigma / dist;
+      term2 = quot * quot * quot;
+      Pot += epsilon_8 * term2 * (term2 - 1);
 
-			//  From derivative of Lennard-Jones with sigma and epsilon
-			//  set equal to 1 in natural units!
-			double distSqd = dist * dist;
-			double rSqd_inv4 = 1.0 / (distSqd * distSqd);
-			double rSqd_inv7 = rSqd_inv4 / (distSqd * dist);
-			double f = 24.0 * (2.0 * rSqd_inv7 - rSqd_inv4);
-			//  from F = ma, where m = 1 in natural units!
-			for (int k = 0; k < 3; k++) {
-				double tmp = posItoJ[k] * f;
-				a[i][k] += tmp;
-				a[j][k] -= tmp;
-			}
-		}
-	}
-	return Pot;
+      //  From derivative of Lennard-Jones with sigma and epsilon
+      //  set equal to 1 in natural units!
+      double distSqd = dist * dist;
+      double rSqd_inv4 = 1.0 / (distSqd * distSqd);
+      double rSqd_inv7 = rSqd_inv4 / (distSqd * dist);
+      double f = 48.0 * rSqd_inv7 - 24 * rSqd_inv4;
+      //  from F = ma, where m = 1 in natural units!
+      for (int k = 0; k < 3; k++) {
+        double tmp = posItoJ[k] * f;
+        a[i][k] += tmp;
+        a[j][k] -= tmp;
+      }
+    }
+  }
+  return Pot;
 }
 
 // Function to calculate the potential energy of the system
-double
-Potential () {
-	double quot, r2, rnorm, term1, term2, Pot;
-	int i, j;
+double Potential() {
+  double quot, r2, rnorm, term1, term2, Pot;
+  int i, j;
 
-	Pot = 0.;
+  Pot = 0.;
 
-	for (i = 0; i < N - 1; i++) {
-		for (j = i + 1; j < N; j++) {
-			r2 = 0.;
+  for (i = 0; i < N - 1; i++) {
+    for (j = i + 1; j < N; j++) {
+      r2 = 0.;
 
-			for (int k = 0; k < 3; k++) {
-				double tmp = r[i][k] - r[j][k];
-				r2 += tmp * tmp;
-			}
+      for (int k = 0; k < 3; k++) {
+        double tmp = r[i][k] - r[j][k];
+        r2 += tmp * tmp;
+      }
 
-			quot = sigma / sqrt (r2);
-			term2 = quot * quot;
-			term2 = term2 * term2 * term2;
-			term1 = term2 * term2;
+      quot = sigma / sqrt(r2);
+      term2 = quot * quot;
+      term2 = term2 * term2 * term2;
+      term1 = term2 * term2;
 
-			Pot += 8 * epsilon * (term1 - term2);
-		}
-	}
-	return Pot;
+      Pot += 8 * epsilon * (term1 - term2);
+    }
+  }
+  return Pot;
 }
 
 //   Uses the derivative of the Lennard-Jones potential to calculate
 //   the forces on each atom.  Then uses a = F/m to calculate the
 //   accelleration of each atom.
-void
-computeAccelerations () {
-	int i, j, k;
-	double f, rSqd, tmp = 0.;
-	double rij[3]; // position of i relative to j
+void computeAccelerations() {
+  int i, j, k;
+  double f, rSqd, tmp = 0.;
+  double rij[3]; // position of i relative to j
 
-	memset (a, 0, sizeof (a));
-	for (i = 0; i < N - 1; i++) { // loop over all distinct pairs i,j
-		for (j = i + 1; j < N; j++) {
-			// initialize r^2 to zero
-			rSqd = 0;
+  memset(a, 0, sizeof(a));
+  for (i = 0; i < N - 1; i++) { // loop over all distinct pairs i,j
+    for (j = i + 1; j < N; j++) {
+      // initialize r^2 to zero
+      rSqd = 0;
 
-			//  component-by-componenent position of i relative
-			//  to j
-			for (k = 0; k < 3; k++) {
-				rij[k] = r[i][k] - r[j][k];
-				tmp = rij[k];
-				rSqd += tmp * tmp;
-			}
-			//  From derivative of Lennard-Jones with sigma and epsilon
-			//  set equal to 1 in natural units!
-			double rSqd_inv7 = 1.0 / (rSqd * rSqd * rSqd * rSqd * rSqd * rSqd * rSqd);
-			double rSqd_inv4 = rSqd_inv7 * rSqd * rSqd * rSqd;
-			f = 24 * (2 * rSqd_inv7 - rSqd_inv4);
+      //  component-by-componenent position of i relative
+      //  to j
+      for (k = 0; k < 3; k++) {
+        rij[k] = r[i][k] - r[j][k];
+        tmp = rij[k];
+        rSqd += tmp * tmp;
+      }
+      //  From derivative of Lennard-Jones with sigma and epsilon
+      //  set equal to 1 in natural units!
+      double rSqd_inv7 = 1.0 / (rSqd * rSqd * rSqd * rSqd * rSqd * rSqd * rSqd);
+      double rSqd_inv4 = rSqd_inv7 * rSqd * rSqd * rSqd;
+      f = 24 * (2 * rSqd_inv7 - rSqd_inv4);
 
-			//  from F = ma, where m = 1 in natural units!
-			for (k = 0; k < 3; k++) {
-				tmp = rij[k] * f;
-				a[i][k] += tmp;
-				a[j][k] -= tmp;
-			}
-		}
-	}
+      //  from F = ma, where m = 1 in natural units!
+      for (k = 0; k < 3; k++) {
+        tmp = rij[k] * f;
+        a[i][k] += tmp;
+        a[j][k] -= tmp;
+      }
+    }
+  }
 }
 
 // returns sum of dv/dt*m/A (aka Pressure) from elastic collisions with walls
-double
-VelocityVerlet (double dt, int iter, double *PE, FILE *fp) {
-	int i, j, k;
+double VelocityVerlet(double dt, int iter, double *PE, FILE *fp) {
+  int i, j, k;
 
-	double psum = 0.;
+  double psum = 0.;
 
-	//  Compute accelerations from forces at current position
-	// this call was removed (commented) for predagogical reasons
-	// computeAccelerations();
-	//  Update positions and velocity with current velocity and acceleration
-	// printf("  Updated Positions!\n");
-	for (i = 0; i < N; i++) {
-		for (j = 0; j < 3; j++) {
-			r[i][j] += v[i][j] * dt + 0.5 * a[i][j] * dt * dt;
+  //  Compute accelerations from forces at current position
+  // this call was removed (commented) for predagogical reasons
+  // computeAccelerations();
+  //  Update positions and velocity with current velocity and acceleration
+  // printf("  Updated Positions!\n");
+  for (i = 0; i < N; i++) {
+    for (j = 0; j < 3; j++) {
+      r[i][j] += v[i][j] * dt + 0.5 * a[i][j] * dt * dt;
 
-			v[i][j] += 0.5 * a[i][j] * dt;
-		}
-		// printf("  %i  %6.4e   %6.4e %6.4e\n",i,r[i][0],r[i][1],r[i][2]);
-	}
-	//  Update accellerations from updated positions
-	// computeAccelerations ();
-	*PE = PotentialAndAcceleration ();
-	//  Update velocity with updated acceleration
-	for (i = 0; i < N; i++) {
-		for (j = 0; j < 3; j++) {
-			v[i][j] += 0.5 * a[i][j] * dt;
-		}
-	}
+      v[i][j] += 0.5 * a[i][j] * dt;
+    }
+    // printf("  %i  %6.4e   %6.4e %6.4e\n",i,r[i][0],r[i][1],r[i][2]);
+  }
+  //  Update accellerations from updated positions
+  // computeAccelerations ();
+  *PE = PotentialAndAcceleration();
+  //  Update velocity with updated acceleration
+  for (i = 0; i < N; i++) {
+    for (j = 0; j < 3; j++) {
+      v[i][j] += 0.5 * a[i][j] * dt;
+    }
+  }
 
-	// Elastic walls
-	for (i = 0; i < N; i++) {
-		for (j = 0; j < 3; j++) {
-			if (r[i][j] < 0.) {
-				v[i][j] *= -1.;						 //- elastic walls
-				psum += 2 * m * fabs (v[i][j]) / dt; // contribution to pressure
-													 // from "left" walls
-			}
-			if (r[i][j] >= L) {
-				v[i][j] *= -1.;						 //- elastic walls
-				psum += 2 * m * fabs (v[i][j]) / dt; // contribution to pressure
-													 // from "right" walls
-			}
-		}
-	}
+  // Elastic walls
+  for (i = 0; i < N; i++) {
+    for (j = 0; j < 3; j++) {
+      if (r[i][j] < 0.) {
+        v[i][j] *= -1.;                     //- elastic walls
+        psum += 2 * m * fabs(v[i][j]) / dt; // contribution to pressure
+                                            // from "left" walls
+      }
+      if (r[i][j] >= L) {
+        v[i][j] *= -1.;                     //- elastic walls
+        psum += 2 * m * fabs(v[i][j]) / dt; // contribution to pressure
+                                            // from "right" walls
+      }
+    }
+  }
 
-	/* removed, uncomment to save atoms positions */
-	/*for (i=0; i<N; i++) {
-	fprintf(fp,"%s",atype);
-	for (j=0; j<3; j++) {
-		fprintf(fp,"  %12.10e ",r[i][j]);
-	}
-	fprintf(fp,"\n");
-	}*/
-	// fprintf(fp,"\n \n");
+  /* removed, uncomment to save atoms positions */
+  /*for (i=0; i<N; i++) {
+  fprintf(fp,"%s",atype);
+  for (j=0; j<3; j++) {
+          fprintf(fp,"  %12.10e ",r[i][j]);
+  }
+  fprintf(fp,"\n");
+  }*/
+  // fprintf(fp,"\n \n");
 
-	return psum / (6 * L * L);
+  return psum / (6 * L * L);
 }
 
-void
-initializeVelocities () {
+void initializeVelocities() {
 
-	int i, j;
+  int i, j;
 
-	for (i = 0; i < N; i++) {
+  for (i = 0; i < N; i++) {
 
-		for (j = 0; j < 3; j++) {
-			//  Pull a number from a Gaussian Distribution
-			v[i][j] = gaussdist ();
-		}
-	}
+    for (j = 0; j < 3; j++) {
+      //  Pull a number from a Gaussian Distribution
+      v[i][j] = gaussdist();
+    }
+  }
 
-	// Vcm = sum_i^N  m*v_i/  sum_i^N  M
-	// Compute center-of-mas velocity according to the formula above
-	double vCM[3] = { 0, 0, 0 };
+  // Vcm = sum_i^N  m*v_i/  sum_i^N  M
+  // Compute center-of-mas velocity according to the formula above
+  double vCM[3] = {0, 0, 0};
 
-	for (i = 0; i < N; i++) {
-		for (j = 0; j < 3; j++) {
+  for (i = 0; i < N; i++) {
+    for (j = 0; j < 3; j++) {
 
-			vCM[j] += m * v[i][j];
-		}
-	}
+      vCM[j] += m * v[i][j];
+    }
+  }
 
-	for (i = 0; i < 3; i++)
-		vCM[i] /= N * m;
+  for (i = 0; i < 3; i++)
+    vCM[i] /= N * m;
 
-	//  Subtract out the center-of-mass velocity from the
-	//  velocity of each particle... effectively set the
-	//  center of mass velocity to zero so that the system does
-	//  not drift in space!
-	for (i = 0; i < N; i++) {
-		for (j = 0; j < 3; j++) {
+  //  Subtract out the center-of-mass velocity from the
+  //  velocity of each particle... effectively set the
+  //  center of mass velocity to zero so that the system does
+  //  not drift in space!
+  for (i = 0; i < N; i++) {
+    for (j = 0; j < 3; j++) {
 
-			v[i][j] -= vCM[j];
-		}
-	}
+      v[i][j] -= vCM[j];
+    }
+  }
 
-	//  Now we want to scale the average velocity of the system
-	//  by a factor which is consistent with our initial temperature, Tinit
-	double vSqdSum, lambda;
-	vSqdSum = 0.;
-	for (i = 0; i < N; i++) {
-		for (j = 0; j < 3; j++) {
+  //  Now we want to scale the average velocity of the system
+  //  by a factor which is consistent with our initial temperature, Tinit
+  double vSqdSum, lambda;
+  vSqdSum = 0.;
+  for (i = 0; i < N; i++) {
+    for (j = 0; j < 3; j++) {
 
-			vSqdSum += v[i][j] * v[i][j];
-		}
-	}
+      vSqdSum += v[i][j] * v[i][j];
+    }
+  }
 
-	lambda = sqrt (3 * (N - 1) * Tinit / vSqdSum);
+  lambda = sqrt(3 * (N - 1) * Tinit / vSqdSum);
 
-	for (i = 0; i < N; i++) {
-		for (j = 0; j < 3; j++) {
+  for (i = 0; i < N; i++) {
+    for (j = 0; j < 3; j++) {
 
-			v[i][j] *= lambda;
-		}
-	}
+      v[i][j] *= lambda;
+    }
+  }
 }
 
 //  Numerical recipes Gaussian distribution number generator
-double
-gaussdist () {
-	static bool available = false;
-	static double gset;
-	double fac, rsq, v1, v2;
-	if (!available) {
-		do {
-			v1 = 2.0 * rand () / double (RAND_MAX) - 1.0;
-			v2 = 2.0 * rand () / double (RAND_MAX) - 1.0;
-			rsq = v1 * v1 + v2 * v2;
-		} while (rsq >= 1.0 || rsq == 0.0);
+double gaussdist() {
+  static bool available = false;
+  static double gset;
+  double fac, rsq, v1, v2;
+  if (!available) {
+    do {
+      v1 = 2.0 * rand() / double(RAND_MAX) - 1.0;
+      v2 = 2.0 * rand() / double(RAND_MAX) - 1.0;
+      rsq = v1 * v1 + v2 * v2;
+    } while (rsq >= 1.0 || rsq == 0.0);
 
-		fac = sqrt (-2.0 * log (rsq) / rsq);
-		gset = v1 * fac;
-		available = true;
+    fac = sqrt(-2.0 * log(rsq) / rsq);
+    gset = v1 * fac;
+    available = true;
 
-		return v2 * fac;
-	} else {
+    return v2 * fac;
+  } else {
 
-		available = false;
-		return gset;
-	}
+    available = false;
+    return gset;
+  }
 }