Index: tests/integration/MolecularDynamics/post/water-system_initial_steps.data
===================================================================
--- tests/integration/MolecularDynamics/post/water-system_initial_steps.data	(revision c837db7379c954077d4efb8b85fa76ac56a84cda)
+++ tests/integration/MolecularDynamics/post/water-system_initial_steps.data	(revision c837db7379c954077d4efb8b85fa76ac56a84cda)
@@ -0,0 +1,165 @@
+# ATOMDATA	Id	type	x=3	u=3	F=3	neighbors=2
+# Box	10	0	0	0	10	0	0	0	10
+1	O	2.38667	1.66667	1.66667	0	0	0	0	0	0	2	3	
+2	H	3.10667	1.66667	2.22467	0	0	0	0	0	0	1	0	
+3	H	1.66667	1.66667	2.22467	0	0	0	0	0	0	1	0	
+4	O	2.38667	1.66667	5	0	0	0	0	0	0	5	6	
+5	H	3.10667	1.66667	5.558	0	0	0	0	0	0	4	0	
+6	H	1.66667	1.66667	5.558	0	0	0	0	0	0	4	0	
+7	O	2.38667	1.66667	8.33333	0	0	0	0	0	0	8	9	
+8	H	3.10667	1.66667	8.89133	0	0	0	0	0	0	7	0	
+9	H	1.66667	1.66667	8.89133	0	0	0	0	0	0	7	0	
+10	O	2.38667	5	1.66667	0	0	0	0	0	0	11	12	
+11	H	3.10667	5	2.22467	0	0	0	0	0	0	10	0	
+12	H	1.66667	5	2.22467	0	0	0	0	0	0	10	0	
+13	O	2.38667	5	5	0	0	0	0	0	0	14	15	
+14	H	3.10667	5	5.558	0	0	0	0	0	0	13	0	
+15	H	1.66667	5	5.558	0	0	0	0	0	0	13	0	
+16	O	2.38667	5	8.33333	0	0	0	0	0	0	17	18	
+17	H	3.10667	5	8.89133	0	0	0	0	0	0	16	0	
+18	H	1.66667	5	8.89133	0	0	0	0	0	0	16	0	
+19	O	2.38667	8.33333	1.66667	0	0	0	0	0	0	20	21	
+20	H	3.10667	8.33333	2.22467	0	0	0	0	0	0	19	0	
+21	H	1.66667	8.33333	2.22467	0	0	0	0	0	0	19	0	
+22	O	2.38667	8.33333	5	0	0	0	0	0	0	23	24	
+23	H	3.10667	8.33333	5.558	0	0	0	0	0	0	22	0	
+24	H	1.66667	8.33333	5.558	0	0	0	0	0	0	22	0	
+25	O	2.38667	8.33333	8.33333	0	0	0	0	0	0	26	27	
+26	H	3.10667	8.33333	8.89133	0	0	0	0	0	0	25	0	
+27	H	1.66667	8.33333	8.89133	0	0	0	0	0	0	25	0	
+28	O	5.72	1.66667	1.66667	0	0	0	0	0	0	29	30	
+29	H	6.44	1.66667	2.22467	0	0	0	0	0	0	28	0	
+30	H	5	1.66667	2.22467	0	0	0	0	0	0	28	0	
+31	O	5.72	1.66667	5	0	0	0	0	0	0	32	33	
+32	H	6.44	1.66667	5.558	0	0	0	0	0	0	31	0	
+33	H	5	1.66667	5.558	0	0	0	0	0	0	31	0	
+34	O	5.72	1.66667	8.33333	0	0	0	0	0	0	35	36	
+35	H	6.44	1.66667	8.89133	0	0	0	0	0	0	34	0	
+36	H	5	1.66667	8.89133	0	0	0	0	0	0	34	0	
+37	O	5.72	5	1.66667	0	0	0	0	0	0	38	39	
+38	H	6.44	5	2.22467	0	0	0	0	0	0	37	0	
+39	H	5	5	2.22467	0	0	0	0	0	0	37	0	
+40	O	5.72	5	5	0	0	0	0	0	0	41	42	
+41	H	6.44	5	5.558	0	0	0	0	0	0	40	0	
+42	H	5	5	5.558	0	0	0	0	0	0	40	0	
+43	O	5.72	5	8.33333	0	0	0	0	0	0	44	45	
+44	H	6.44	5	8.89133	0	0	0	0	0	0	43	0	
+45	H	5	5	8.89133	0	0	0	0	0	0	43	0	
+46	O	5.72	8.33333	1.66667	0	0	0	0	0	0	47	48	
+47	H	6.44	8.33333	2.22467	0	0	0	0	0	0	46	0	
+48	H	5	8.33333	2.22467	0	0	0	0	0	0	46	0	
+49	O	5.72	8.33333	5	0	0	0	0	0	0	50	51	
+50	H	6.44	8.33333	5.558	0	0	0	0	0	0	49	0	
+51	H	5	8.33333	5.558	0	0	0	0	0	0	49	0	
+52	O	5.72	8.33333	8.33333	0	0	0	0	0	0	53	54	
+53	H	6.44	8.33333	8.89133	0	0	0	0	0	0	52	0	
+54	H	5	8.33333	8.89133	0	0	0	0	0	0	52	0	
+55	O	9.05333	1.66667	1.66667	0	0	0	0	0	0	56	57	
+56	H	9.77333	1.66667	2.22467	0	0	0	0	0	0	55	0	
+57	H	8.33333	1.66667	2.22467	0	0	0	0	0	0	55	0	
+58	O	9.05333	1.66667	5	0	0	0	0	0	0	59	60	
+59	H	9.77333	1.66667	5.558	0	0	0	0	0	0	58	0	
+60	H	8.33333	1.66667	5.558	0	0	0	0	0	0	58	0	
+61	O	9.05333	1.66667	8.33333	0	0	0	0	0	0	62	63	
+62	H	9.77333	1.66667	8.89133	0	0	0	0	0	0	61	0	
+63	H	8.33333	1.66667	8.89133	0	0	0	0	0	0	61	0	
+64	O	9.05333	5	1.66667	0	0	0	0	0	0	65	66	
+65	H	9.77333	5	2.22467	0	0	0	0	0	0	64	0	
+66	H	8.33333	5	2.22467	0	0	0	0	0	0	64	0	
+67	O	9.05333	5	5	0	0	0	0	0	0	68	69	
+68	H	9.77333	5	5.558	0	0	0	0	0	0	67	0	
+69	H	8.33333	5	5.558	0	0	0	0	0	0	67	0	
+70	O	9.05333	5	8.33333	0	0	0	0	0	0	71	72	
+71	H	9.77333	5	8.89133	0	0	0	0	0	0	70	0	
+72	H	8.33333	5	8.89133	0	0	0	0	0	0	70	0	
+73	O	9.05333	8.33333	1.66667	0	0	0	0	0	0	74	75	
+74	H	9.77333	8.33333	2.22467	0	0	0	0	0	0	73	0	
+75	H	8.33333	8.33333	2.22467	0	0	0	0	0	0	73	0	
+76	O	9.05333	8.33333	5	0	0	0	0	0	0	77	78	
+77	H	9.77333	8.33333	5.558	0	0	0	0	0	0	76	0	
+78	H	8.33333	8.33333	5.558	0	0	0	0	0	0	76	0	
+79	O	9.05333	8.33333	8.33333	0	0	0	0	0	0	80	81	
+80	H	9.77333	8.33333	8.89133	0	0	0	0	0	0	79	0	
+81	H	8.33333	8.33333	8.89133	0	0	0	0	0	0	79	0	
+# ATOMDATA	Id	type	x=3	u=3	F=3	neighbors=2
+1	O	2.38667	1.66667	1.66667	-1.99725e-16	-3.55691e-16	-0.000554706	-1.27852e-14	-2.27628e-14	-0.035499	2	3	
+2	H	3.10667	1.66667	2.22467	0.00836884	-3.85638e-15	0.00440215	0.0337432	-1.55489e-14	0.0177495	1	0	
+3	H	1.66667	1.66667	2.22467	-0.00836884	-3.84982e-15	0.00440215	-0.0337432	-1.55225e-14	0.0177495	1	0	
+4	O	2.38667	1.66667	5	-2.24374e-16	-3.5714e-16	-0.000554706	-1.43627e-14	-2.28556e-14	-0.035499	5	6	
+5	H	3.10667	1.66667	5.558	0.00836884	-3.8392e-15	0.00440215	0.0337432	-1.54797e-14	0.0177495	4	0	
+6	H	1.66667	1.66667	5.558	-0.00836884	-3.84399e-15	0.00440215	-0.0337432	-1.5499e-14	0.0177495	4	0	
+7	O	2.38667	1.66667	8.33333	-2.24813e-16	-3.56947e-16	-0.000554706	-1.43908e-14	-2.28432e-14	-0.035499	8	9	
+8	H	3.10667	1.66667	8.89133	0.00836884	-3.84194e-15	0.00440215	0.0337432	-1.54907e-14	0.0177495	7	0	
+9	H	1.66667	1.66667	8.89133	-0.00836884	-3.84432e-15	0.00440215	-0.0337432	-1.55003e-14	0.0177495	7	0	
+10	O	2.38667	5	1.66667	-1.96327e-16	5.5246e-16	-0.000554706	-1.25678e-14	3.53552e-14	-0.035499	11	12	
+11	H	3.10667	5	2.22467	0.00836884	-3.33862e-15	0.00440215	0.0337432	-1.34613e-14	0.0177495	10	0	
+12	H	1.66667	5	2.22467	-0.00836884	-3.33018e-15	0.00440215	-0.0337432	-1.34273e-14	0.0177495	10	0	
+13	O	2.38667	5	5	-1.98461e-16	5.50834e-16	-0.000554706	-1.27043e-14	3.52512e-14	-0.035499	14	15	
+14	H	3.10667	5	5.558	0.00836884	-3.32185e-15	0.00440215	0.0337432	-1.33937e-14	0.0177495	13	0	
+15	H	1.66667	5	5.558	-0.00836884	-3.32115e-15	0.00440215	-0.0337432	-1.33909e-14	0.0177495	13	0	
+16	O	2.38667	5	8.33333	-2.32186e-16	5.52318e-16	-0.000554706	-1.48626e-14	3.53461e-14	-0.035499	17	18	
+17	H	3.10667	5	8.89133	0.00836884	-3.33964e-15	0.00440215	0.0337432	-1.34654e-14	0.0177495	16	0	
+18	H	1.66667	5	8.89133	-0.00836884	-3.32691e-15	0.00440215	-0.0337432	-1.34141e-14	0.0177495	16	0	
+19	O	2.38667	8.33333	1.66667	-2.36293e-16	1.12955e-15	-0.000554706	-1.51254e-14	7.22868e-14	-0.035499	20	21	
+20	H	3.10667	8.33333	2.22467	0.00836884	-3.33239e-15	0.00440215	0.0337432	-1.34362e-14	0.0177495	19	0	
+21	H	1.66667	8.33333	2.22467	-0.00836884	-3.344e-15	0.00440215	-0.0337432	-1.3483e-14	0.0177495	19	0	
+22	O	2.38667	8.33333	5	-2.05665e-16	1.12956e-15	-0.000554706	-1.31654e-14	7.22871e-14	-0.035499	23	24	
+23	H	3.10667	8.33333	5.558	0.00836884	-3.33176e-15	0.00440215	0.0337432	-1.34337e-14	0.0177495	22	0	
+24	H	1.66667	8.33333	5.558	-0.00836884	-3.34468e-15	0.00440215	-0.0337432	-1.34858e-14	0.0177495	22	0	
+25	O	2.38667	8.33333	8.33333	-1.94746e-16	1.13197e-15	-0.000554706	-1.24666e-14	7.24414e-14	-0.035499	26	27	
+26	H	3.10667	8.33333	8.89133	0.00836884	-3.35861e-15	0.00440215	0.0337432	-1.35419e-14	0.0177495	25	0	
+27	H	1.66667	8.33333	8.89133	-0.00836884	-3.35613e-15	0.00440215	-0.0337432	-1.35319e-14	0.0177495	25	0	
+28	O	5.72	1.66667	1.66667	3.87324e-16	-3.56853e-16	-0.000554706	2.47835e-14	-2.28372e-14	-0.035499	29	30	
+29	H	6.44	1.66667	2.22467	0.00836884	-3.84932e-15	0.00440215	0.0337432	-1.55205e-14	0.0177495	28	0	
+30	H	5	1.66667	2.22467	-0.00836884	-3.83843e-15	0.00440215	-0.0337432	-1.54766e-14	0.0177495	28	0	
+31	O	5.72	1.66667	5	3.6868e-16	-3.57859e-16	-0.000554706	2.35904e-14	-2.29015e-14	-0.035499	32	33	
+32	H	6.44	1.66667	5.558	0.00836884	-3.83265e-15	0.00440215	0.0337432	-1.54532e-14	0.0177495	31	0	
+33	H	5	1.66667	5.558	-0.00836884	-3.83914e-15	0.00440215	-0.0337432	-1.54794e-14	0.0177495	31	0	
+34	O	5.72	1.66667	8.33333	4.01133e-16	-3.56666e-16	-0.000554706	2.56672e-14	-2.28252e-14	-0.035499	35	36	
+35	H	6.44	1.66667	8.89133	0.00836884	-3.8376e-15	0.00440215	0.0337432	-1.54732e-14	0.0177495	34	0	
+36	H	5	1.66667	8.89133	-0.00836884	-3.85312e-15	0.00440215	-0.0337432	-1.55358e-14	0.0177495	34	0	
+37	O	5.72	5	1.66667	4.22362e-16	5.51017e-16	-0.000554706	2.70258e-14	3.52629e-14	-0.035499	38	39	
+38	H	6.44	5	2.22467	0.00836884	-3.32108e-15	0.00440215	0.0337432	-1.33906e-14	0.0177495	37	0	
+39	H	5	5	2.22467	-0.00836884	-3.32483e-15	0.00440215	-0.0337432	-1.34057e-14	0.0177495	37	0	
+40	O	5.72	5	5	4.10709e-16	5.52892e-16	-0.000554706	2.62801e-14	3.53829e-14	-0.035499	41	42	
+41	H	6.44	5	5.558	0.00836884	-3.34003e-15	0.00440215	0.0337432	-1.3467e-14	0.0177495	40	0	
+42	H	5	5	5.558	-0.00836884	-3.33564e-15	0.00440215	-0.0337432	-1.34493e-14	0.0177495	40	0	
+43	O	5.72	5	8.33333	4.32237e-16	5.5306e-16	-0.000554706	2.76578e-14	3.53936e-14	-0.035499	44	45	
+44	H	6.44	5	8.89133	0.00836884	-3.34415e-15	0.00440215	0.0337432	-1.34836e-14	0.0177495	43	0	
+45	H	5	5	8.89133	-0.00836884	-3.33419e-15	0.00440215	-0.0337432	-1.34435e-14	0.0177495	43	0	
+46	O	5.72	8.33333	1.66667	3.527e-16	1.13108e-15	-0.000554706	2.25678e-14	7.23846e-14	-0.035499	47	48	
+47	H	6.44	8.33333	2.22467	0.00836884	-3.35237e-15	0.00440215	0.0337432	-1.35168e-14	0.0177495	46	0	
+48	H	5	8.33333	2.22467	-0.00836884	-3.34825e-15	0.00440215	-0.0337432	-1.35002e-14	0.0177495	46	0	
+49	O	5.72	8.33333	5	4.02439e-16	1.13056e-15	-0.000554706	2.57508e-14	7.23512e-14	-0.035499	50	51	
+50	H	6.44	8.33333	5.558	0.00836884	-3.34285e-15	0.00440215	0.0337432	-1.34784e-14	0.0177495	49	0	
+51	H	5	8.33333	5.558	-0.00836884	-3.34949e-15	0.00440215	-0.0337432	-1.35052e-14	0.0177495	49	0	
+52	O	5.72	8.33333	8.33333	4.04472e-16	1.13097e-15	-0.000554706	2.5881e-14	7.23775e-14	-0.035499	53	54	
+53	H	6.44	8.33333	8.89133	0.00836884	-3.34475e-15	0.00440215	0.0337432	-1.3486e-14	0.0177495	52	0	
+54	H	5	8.33333	8.89133	-0.00836884	-3.35413e-15	0.00440215	-0.0337432	-1.35238e-14	0.0177495	52	0	
+55	O	9.05333	1.66667	1.66667	-1.62161e-15	-3.55564e-16	-0.000554706	-1.0378e-13	-2.27547e-14	-0.035499	56	57	
+56	H	9.77333	1.66667	2.22467	0.00836884	-3.86753e-15	0.00440215	0.0337432	-1.55939e-14	0.0177495	55	0	
+57	H	8.33333	1.66667	2.22467	-0.00836884	-3.84069e-15	0.00440215	-0.0337432	-1.54857e-14	0.0177495	55	0	
+58	O	9.05333	1.66667	5	-1.64636e-15	-3.56749e-16	-0.000554706	-1.05364e-13	-2.28305e-14	-0.035499	59	60	
+59	H	9.77333	1.66667	5.558	0.00836884	-3.84647e-15	0.00440215	0.0337432	-1.5509e-14	0.0177495	58	0	
+60	H	8.33333	1.66667	5.558	-0.00836884	-3.84293e-15	0.00440215	-0.0337432	-1.54947e-14	0.0177495	58	0	
+61	O	9.05333	1.66667	8.33333	-1.60748e-15	-3.56704e-16	-0.000554706	-1.02876e-13	-2.28277e-14	-0.035499	62	63	
+62	H	9.77333	1.66667	8.89133	0.00836884	-3.84893e-15	0.00440215	0.0337432	-1.55189e-14	0.0177495	61	0	
+63	H	8.33333	1.66667	8.89133	-0.00836884	-3.84119e-15	0.00440215	-0.0337432	-1.54877e-14	0.0177495	61	0	
+64	O	9.05333	5	1.66667	-1.5959e-15	5.51828e-16	-0.000554706	-1.02135e-13	3.53148e-14	-0.035499	65	66	
+65	H	9.77333	5	2.22467	0.00836884	-3.33191e-15	0.00440215	0.0337432	-1.34343e-14	0.0177495	64	0	
+66	H	8.33333	5	2.22467	-0.00836884	-3.32686e-15	0.00440215	-0.0337432	-1.34139e-14	0.0177495	64	0	
+67	O	9.05333	5	5	-1.58397e-15	5.53497e-16	-0.000554706	-1.01371e-13	3.54216e-14	-0.035499	68	69	
+68	H	9.77333	5	5.558	0.00836884	-3.3431e-15	0.00440215	0.0337432	-1.34794e-14	0.0177495	67	0	
+69	H	8.33333	5	5.558	-0.00836884	-3.34218e-15	0.00440215	-0.0337432	-1.34757e-14	0.0177495	67	0	
+70	O	9.05333	5	8.33333	-1.57996e-15	5.52766e-16	-0.000554706	-1.01115e-13	3.53748e-14	-0.035499	71	72	
+71	H	9.77333	5	8.89133	0.00836884	-3.33708e-15	0.00440215	0.0337432	-1.34551e-14	0.0177495	70	0	
+72	H	8.33333	5	8.89133	-0.00836884	-3.33659e-15	0.00440215	-0.0337432	-1.34531e-14	0.0177495	70	0	
+73	O	9.05333	8.33333	1.66667	-1.62041e-15	1.13186e-15	-0.000554706	-1.03703e-13	7.24348e-14	-0.035499	74	75	
+74	H	9.77333	8.33333	2.22467	0.00836884	-3.3613e-15	0.00440215	0.0337432	-1.35528e-14	0.0177495	73	0	
+75	H	8.33333	8.33333	2.22467	-0.00836884	-3.35177e-15	0.00440215	-0.0337432	-1.35143e-14	0.0177495	73	0	
+76	O	9.05333	8.33333	5	-1.61633e-15	1.13005e-15	-0.000554706	-1.03442e-13	7.2319e-14	-0.035499	77	78	
+77	H	9.77333	8.33333	5.558	0.00836884	-3.33993e-15	0.00440215	0.0337432	-1.34666e-14	0.0177495	76	0	
+78	H	8.33333	8.33333	5.558	-0.00836884	-3.34443e-15	0.00440215	-0.0337432	-1.34848e-14	0.0177495	76	0	
+79	O	9.05333	8.33333	8.33333	-1.55899e-15	1.13241e-15	-0.000554706	-9.97729e-14	7.24698e-14	-0.035499	80	81	
+80	H	9.77333	8.33333	8.89133	0.00836884	-3.363e-15	0.00440215	0.0337432	-1.35596e-14	0.0177495	79	0	
+81	H	8.33333	8.33333	8.89133	-0.00836884	-3.35876e-15	0.00440215	-0.0337432	-1.35425e-14	0.0177495	79	0	
