plot energy drift

2 files changed, 49 insertions, 1 deletions

diff --git a/Run/plots.py b/Run/plots.py
index 2d135b2..3069fc3 100644
--- a/Run/plots.py
+++ b/Run/plots.py
@@ -79,5 +79,22 @@ def plot_efficiency():
     plt.ylabel(r"$\eta$")
     plt.legend(ncol=3, loc="upper left")
     plt.grid()
-    # plt.show()
     plt.savefig("efficiency", dpi=600)
+
+
+def plot_energy_drift():
+    """Plot results generated by run_energy_drift (like figure 15.2)."""
+    data = (("energy_drift_leapfrog.txt", "Leapfrog", 1),
+            ("energy_drift_multi_n3.txt", "MTS n = 3", 3),
+            ("energy_drift_multi_n4.txt", "MTS n = 4", 4),
+            ("energy_drift_multi_n10.txt", "MTS n = 10", 10))
+    for (s, label, n) in data:
+        dt, energy_drft = np.genfromtxt(s).T
+        dt = dt * n  # big time step for MTS
+        plt.loglog(dt, energy_drft, label=label)
+    plt.title("Energy Drift vs Time step")
+    plt.xlabel(r"$\Delta t$")
+    plt.ylabel("E")
+    plt.grid()
+    plt.legend(loc="lower right", ncol=2)
+    plt.savefig("energy_drft", dpi=400)
diff --git a/Run/run_deltat_efficiency_leapfrog b/Run/run_deltat_efficiency_leapfrog
new file mode 100755
index 0000000..6e5d5d0
--- /dev/null
+++ b/Run/run_deltat_efficiency_leapfrog
@@ -0,0 +1,31 @@
+#!/usr/bin/env bash
+
+rmin=$(python -c 'print 2 ** (1/6.)')
+rv2=$(python -c "print 1.05 * 2 ** (1/6.)")
+temp=0.7238
+stepsizes="0.001 0.0005 0.0001 0.00005 0.00001 0.000005 0.000001"
+f="deltat_efficiency_leapfrog.txt"
+
+
+for delt in $stepsizes; do
+    cat > fort.15  <<endofdata
+  ibeg  , delt  tmax  tequil nsamp
+   0     ${delt}  5     1.00   1
+npart temp 	rho  	iseed
+108   ${temp} 	0.8442	123456
+ scale  temp
+ .true.  0.728
+iout igr     iout2  ivacf	t0vacf      t0stress iout3    iout4
+33   10      34     10000000      100       100000        35   36
+samp1    samp2   tdifmax
+.true.  .false.   100
+rcp	rv	rc2      rv2
+2.5     2.625	${rmin}    ${rv2}
+multi	n	drift
+.false.	1	.false.
+endofdata
+    cp lj.res          fort.11
+    printf "%s\t" "$delt" >> "$f"
+    /usr/bin/time -f "%e\t%U\t%S" -o "$f" -a ../Source/MD
+    rm fort.*
+done