Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data	(revision fba720ce65b1d971d345b1d68eae95bb7a71ad42)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data	(revision 4fc0ea189daecd4174db3fa5881d3dab8e459fc0)
@@ -1,22 +1,22 @@
 # ATOMDATA	Id	type	x=3	u=3	F=3
 # Box	20	0	0	0	20	0	0	0	20
-1	C	5.89	6.513	5.89	0	0	0	6.79302e-17	4.11253e-16	4.40629e-17	
-2	C	7.139	5.63	5.89	0	0	0	2.3133e-16	5.5813e-16	7.0776e-16	
-3	H	5.89	7.142	5	0	0	0	-1.19566e-16	2.93752e-16	-7.34381e-18	
-4	H	5.89	7.142	6.78	0	0	0	-1.11626e-15	9.69383e-16	4.70004e-16	
-5	H	7.139	5	5	0	0	0	5.14067e-16	1.29251e-15	-3.0844e-16	
-6	H	7.139	5	6.78	0	0	0	7.01334e-16	5.28754e-16	1.20438e-15	
-7	C	8.388	6.513	5.89	0	0	0	-1.17501e-15	6.46255e-16	4.84691e-16	
-8	C	9.638	5.63	5.89	0	0	0	7.96803e-16	4.99379e-16	4.70004e-16	
-9	H	8.388	7.142	5	0	0	0	-1.37329e-15	-3.52503e-16	1.58626e-15	
-10	H	8.388	7.142	6.78	0	0	0	4.05745e-16	5.5813e-16	1.08688e-15	
-11	H	9.638	5	5	0	0	0	7.27037e-16	-0	2.35002e-16	
-12	H	9.638	5	6.78	0	0	0	-4.70004e-16	-2.35002e-16	5.80161e-16	
-13	C	10.887	6.513	5.89	0	0	0	1.29251e-15	-2.23252e-15	1.17501e-16	
-14	C	12.136	5.63	5.89	0	0	0	-7.34381e-16	1.17501e-16	2.20314e-17	
-15	H	10.887	7.142	5	0	0	0	1.21907e-15	1.17501e-16	2.35002e-16	
-16	H	10.887	7.142	6.78	0	0	0	5.43442e-16	-5.5813e-16	1.17501e-16	
-17	H	12.136	5	5	0	0	0	-4.84691e-16	2.35002e-16	7.05006e-16	
-18	H	12.136	5	6.78	0	0	0	6.60943e-17	9.98758e-16	-2.93752e-16	
-19	H	5	5.884	5.89	0	0	0	-2.05627e-16	1.70376e-15	5.5813e-16	
-20	H	13.026	6.259	5.89	0	0	0	-2.93752e-16	-4.77348e-16	5.14067e-17	
+1	C	5.89	6.513	5.89	0	0	0	6.793023856e-17	4.112533362e-16	4.406285745e-17	
+2	C	7.139	5.63	5.89	0	0	0	2.313300016e-16	5.581295277e-16	7.077596477e-16	
+3	H	5.89	7.142	5	0	0	0	-1.195663996e-16	2.93752383e-16	-7.343809574e-18	
+4	H	5.89	7.142	6.78	0	0	0	-1.116259055e-15	9.693828638e-16	4.700038128e-16	
+5	H	7.139	5	5	0	0	0	5.140666702e-16	1.292510485e-15	-3.084400021e-16	
+6	H	7.139	5	6.78	0	0	0	7.013338143e-16	5.287542894e-16	1.20438477e-15	
+7	C	8.388	6.513	5.89	0	0	0	-1.175009532e-15	6.462552425e-16	4.846914319e-16	
+8	C	9.638	5.63	5.89	0	0	0	7.968033388e-16	4.993790511e-16	4.700038128e-16	
+9	H	8.388	7.142	5	0	0	0	-1.37329239e-15	-3.525028596e-16	1.586262868e-15	
+10	H	8.388	7.142	6.78	0	0	0	4.05745479e-16	5.581295277e-16	1.086883817e-15	
+11	H	9.638	5	5	0	0	0	7.270371479e-16	-0	2.350019064e-16	
+12	H	9.638	5	6.78	0	0	0	-4.700038128e-16	-2.350019064e-16	5.801609564e-16	
+13	C	10.887	6.513	5.89	0	0	0	1.292510485e-15	-2.232518111e-15	1.175009532e-16	
+14	C	12.136	5.63	5.89	0	0	0	-7.343809574e-16	1.175009532e-16	2.203142872e-17	
+15	H	10.887	7.142	5	0	0	0	1.219072389e-15	1.175009532e-16	2.350019064e-16	
+16	H	10.887	7.142	6.78	0	0	0	5.434419085e-16	-5.581295277e-16	1.175009532e-16	
+17	H	12.136	5	5	0	0	0	-4.846914319e-16	2.350019064e-16	7.050057191e-16	
+18	H	12.136	5	6.78	0	0	0	6.609428617e-17	9.987581021e-16	-2.93752383e-16	
+19	H	5	5.884	5.89	0	0	0	-2.056266681e-16	1.703763821e-15	5.581295277e-16	
+20	H	13.026	6.259	5.89	0	0	0	-2.93752383e-16	-4.773476223e-16	5.140666702e-17	
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data	(revision fba720ce65b1d971d345b1d68eae95bb7a71ad42)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data	(revision 4fc0ea189daecd4174db3fa5881d3dab8e459fc0)
@@ -1,22 +1,22 @@
 # ATOMDATA	Id	type	x=3	u=3	F=3
 # Box	20	0	0	0	20	0	0	0	20
-1	C	5.89	6.513	5.89	0	0	0	6.46255e-16	1.76251e-16	-1.76251e-16	
-2	C	7.139	5.63	5.89	0	0	0	-2.93752e-16	-1.46876e-16	-1.76251e-16	
-3	H	5.89	7.142	5	0	0	0	8.81257e-16	-5.87505e-17	1.17501e-16	
-4	H	5.89	7.142	6.78	0	0	0	-6.31568e-16	3.37815e-16	2.05627e-16	
-5	H	7.139	5	5	0	0	0	1.17501e-16	1.76251e-16	-4.11253e-16	
-6	H	7.139	5	6.78	0	0	0	-3.23128e-16	-0	3.23128e-16	
-7	C	8.388	6.513	5.89	0	0	0	-2.24721e-15	-1.17501e-16	-5.28754e-16	
-8	C	9.638	5.63	5.89	0	0	0	1.90939e-16	1.46876e-17	8.81257e-17	
-9	H	8.388	7.142	5	0	0	0	-1.99752e-15	-5.87505e-16	-1.76251e-16	
-10	H	8.388	7.142	6.78	0	0	0	-1.32189e-16	7.78444e-16	1.11626e-15	
-11	H	9.638	5	5	0	0	0	2.35002e-16	-2.35002e-16	-1.76251e-16	
-12	H	9.638	5	6.78	0	0	0	-4.40629e-17	-2.93752e-17	-8.81257e-17	
-13	C	10.887	6.513	5.89	0	0	0	1.17501e-15	-2.93752e-17	-0	
-14	C	12.136	5.63	5.89	0	0	0	1.76251e-16	-3.52503e-16	5.87505e-17	
-15	H	10.887	7.142	5	0	0	0	1.27782e-15	3.52503e-16	-2.93752e-16	
-16	H	10.887	7.142	6.78	0	0	0	8.6657e-16	2.93752e-16	2.35002e-16	
-17	H	12.136	5	5	0	0	0	2.93752e-17	-1.17501e-16	-0	
-18	H	12.136	5	6.78	0	0	0	-0	-1.46876e-16	-0	
-19	H	5	5.884	5.89	0	0	0	1.11626e-15	2.05627e-16	-8.81257e-17	
-20	H	13.026	6.259	5.89	0	0	0	8.81257e-17	-1.46876e-16	1.90939e-16	
+1	C	5.89	6.513	5.89	0	0	0	6.462552425e-16	1.762514298e-16	-1.762514298e-16	
+2	C	7.139	5.63	5.89	0	0	0	-2.93752383e-16	-1.468761915e-16	-1.762514298e-16	
+3	H	5.89	7.142	5	0	0	0	8.812571489e-16	-5.875047659e-17	1.175009532e-16	
+4	H	5.89	7.142	6.78	0	0	0	-6.315676234e-16	3.378152404e-16	2.056266681e-16	
+5	H	7.139	5	5	0	0	0	1.175009532e-16	1.762514298e-16	-4.112533362e-16	
+6	H	7.139	5	6.78	0	0	0	-3.231276213e-16	-0	3.231276213e-16	
+7	C	8.388	6.513	5.89	0	0	0	-2.24720573e-15	-1.175009532e-16	-5.287542894e-16	
+8	C	9.638	5.63	5.89	0	0	0	1.909390489e-16	1.468761915e-17	8.812571489e-17	
+9	H	8.388	7.142	5	0	0	0	-1.997516204e-15	-5.875047659e-16	-1.762514298e-16	
+10	H	8.388	7.142	6.78	0	0	0	-1.321885723e-16	7.784438149e-16	1.116259055e-15	
+11	H	9.638	5	5	0	0	0	2.350019064e-16	-2.350019064e-16	-1.762514298e-16	
+12	H	9.638	5	6.78	0	0	0	-4.406285745e-17	-2.93752383e-17	-8.812571489e-17	
+13	C	10.887	6.513	5.89	0	0	0	1.175009532e-15	-2.93752383e-17	-0	
+14	C	12.136	5.63	5.89	0	0	0	1.762514298e-16	-3.525028596e-16	5.875047659e-17	
+15	H	10.887	7.142	5	0	0	0	1.277822866e-15	3.525028596e-16	-2.93752383e-16	
+16	H	10.887	7.142	6.78	0	0	0	8.665695298e-16	2.93752383e-16	2.350019064e-16	
+17	H	12.136	5	5	0	0	0	2.93752383e-17	-1.175009532e-16	-0	
+18	H	12.136	5	6.78	0	0	0	-0	-1.468761915e-16	-0	
+19	H	5	5.884	5.89	0	0	0	1.116259055e-15	2.056266681e-16	-8.812571489e-17	
+20	H	13.026	6.259	5.89	0	0	0	8.812571489e-17	-1.468761915e-16	1.909390489e-16	
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/alkane-3.data
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/alkane-3.data	(revision fba720ce65b1d971d345b1d68eae95bb7a71ad42)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/alkane-3.data	(revision 4fc0ea189daecd4174db3fa5881d3dab8e459fc0)
@@ -1,22 +1,22 @@
 # ATOMDATA	Id	type	x=3	u=3	F=3
 # Box	20	0	0	0	20	0	0	0	20
-1	C	5.89	6.513	5.89	0	0	0	-0.00161434	-0.00490854	-1.10408e-13	
-2	C	7.139	5.63	5.89	0	0	0	-0.00299896	0.00787442	-1.511e-13	
-3	H	5.89	7.142	5	0	0	0	-0.00213528	-0.000289904	0.00251064	
-4	H	5.89	7.142	6.78	0	0	0	-0.00213528	-0.000289904	-0.00251064	
-5	H	7.139	5	5	0	0	0	0.000254991	-0.000726836	0.00279816	
-6	H	7.139	5	6.78	0	0	0	0.000254991	-0.000726836	-0.00279816	
-7	C	8.388	6.513	5.89	0	0	0	-0.000234367	-0.0118817	-1.6438e-13	
-8	C	9.638	5.63	5.89	0	0	0	0.000234232	0.0115391	-1.55545e-13	
-9	H	8.388	7.142	5	0	0	0	-5.97387e-05	0.000821868	0.00242643	
-10	H	8.388	7.142	6.78	0	0	0	-5.97387e-05	0.000821868	-0.00242643	
-11	H	9.638	5	5	0	0	0	5.95858e-05	-0.000650729	0.00254668	
-12	H	9.638	5	6.78	0	0	0	5.95858e-05	-0.000650729	-0.00254668	
-13	C	10.887	6.513	5.89	0	0	0	0.00299486	-0.00822198	-1.35631e-13	
-14	C	12.136	5.63	5.89	0	0	0	0.0016146	0.00459057	-1.39543e-13	
-15	H	10.887	7.142	5	0	0	0	-0.00025431	0.000898036	0.00267787	
-16	H	10.887	7.142	6.78	0	0	0	-0.00025431	0.000898036	-0.00267787	
-17	H	12.136	5	5	0	0	0	0.00213567	0.000462277	0.00263267	
-18	H	12.136	5	6.78	0	0	0	0.00213567	0.000462277	-0.00263267	
-19	H	5	5.884	5.89	0	0	0	-0.000456201	0.00402573	-1.54302e-15	
-20	H	13.026	6.259	5.89	0	0	0	0.00045834	-0.00404705	-6.30882e-16	
+1	C	5.89	6.513	5.89	0	0	0	-0.001614335517	-0.004908537834	-1.104075518e-13	
+2	C	7.139	5.63	5.89	0	0	0	-0.00299895819	0.007874422988	-1.511004279e-13	
+3	H	5.89	7.142	5	0	0	0	-0.002135283847	-0.0002899040313	0.002510643782	
+4	H	5.89	7.142	6.78	0	0	0	-0.002135283847	-0.0002899040313	-0.002510643782	
+5	H	7.139	5	5	0	0	0	0.000254990946	-0.0007268359553	0.002798158798	
+6	H	7.139	5	6.78	0	0	0	0.000254990946	-0.0007268359553	-0.002798158798	
+7	C	8.388	6.513	5.89	0	0	0	-0.000234366827	-0.01188168642	-1.643804331e-13	
+8	C	9.638	5.63	5.89	0	0	0	0.0002342315656	0.01153910899	-1.555454491e-13	
+9	H	8.388	7.142	5	0	0	0	-5.973867585e-05	0.0008218675571	0.002426428688	
+10	H	8.388	7.142	6.78	0	0	0	-5.973867584e-05	0.0008218675571	-0.002426428688	
+11	H	9.638	5	5	0	0	0	5.958576398e-05	-0.0006507293915	0.002546675089	
+12	H	9.638	5	6.78	0	0	0	5.958576397e-05	-0.0006507293915	-0.002546675089	
+13	C	10.887	6.513	5.89	0	0	0	0.002994864134	-0.008221979292	-1.356306109e-13	
+14	C	12.136	5.63	5.89	0	0	0	0.00161459652	0.004590569471	-1.395427146e-13	
+15	H	10.887	7.142	5	0	0	0	-0.000254310253	0.0008980356479	0.002677868119	
+16	H	10.887	7.142	6.78	0	0	0	-0.000254310253	0.0008980356479	-0.002677868119	
+17	H	12.136	5	5	0	0	0	0.002135670548	0.0004622770443	0.002632670144	
+18	H	12.136	5	6.78	0	0	0	0.002135670548	0.0004622770444	-0.002632670145	
+19	H	5	5.884	5.89	0	0	0	-0.0004562011253	0.004025729252	-1.543019769e-15	
+20	H	13.026	6.259	5.89	0	0	0	0.0004583404742	-0.004047048894	-6.30881986e-16	
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at	(revision fba720ce65b1d971d345b1d68eae95bb7a71ad42)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at	(revision 4fc0ea189daecd4174db3fa5881d3dab8e459fc0)
@@ -40,5 +40,4 @@
 AT_SETUP([Fragmentation - Analyse short-range fragmentation results with forces])
 AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results forces])
-AT_XFAIL_IF([/bin/true])
 
 file=BondFragmentShortRangeResults.dat
@@ -76,5 +75,4 @@
 AT_SETUP([Fragmentation - Analyse long-range fragmentation results with OBC and forces])
 AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results forces longrange])
-AT_XFAIL_IF([/bin/true])
 
 file=BondFragmentLongRangeResults_OBC.dat
@@ -114,5 +112,4 @@
 AT_SETUP([Fragmentation - Analyse long-range fragmentation results with PBC and forces])
 AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results forces longrange])
-AT_XFAIL_IF([/bin/true])
 
 file=BondFragmentLongRangeResults_PBC.dat
