From e02816d5c39ffe8b6925a7423734e19a577c3c12 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Thu, 30 Jul 2015 13:45:41 +0200
Subject: [PATCH] Fixed several numerical tests
reduced precision to make them work with stronger optimizations
---
regtest/basic/rt-molfile-6/out.gro.reference | 24 +-
regtest/basic/rt-molfile-6/plumed.dat | 2 +-
regtest/basic/rt16/mu1.reference | 390 +++++++++---------
regtest/basic/rt16/mu1corr.reference | 270 ++++++------
regtest/basic/rt16/plumed.dat | 4 +-
.../multicolvar/rt21/derivatives.reference | 212 +++++-----
regtest/multicolvar/rt21/plumed.dat | 2 +-
7 files changed, 452 insertions(+), 452 deletions(-)
diff --git a/regtest/basic/rt-molfile-6/out.gro.reference b/regtest/basic/rt-molfile-6/out.gro.reference
index d8890ef08..902bc0c16 100644
--- a/regtest/basic/rt-molfile-6/out.gro.reference
+++ b/regtest/basic/rt-molfile-6/out.gro.reference
@@ -1,20 +1,20 @@
Made with PLUMED t=0.000000
2
- 0 X 1 6.422 10.929 5.097
- 0 X 2 6.412 11.021 5.136
- 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
+ 0 X 1 6.422000 10.929000 5.097000
+ 0 X 2 6.412000 11.021000 5.136000
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Made with PLUMED t=1.000000
2
- 0 X 1 6.422 10.929 5.097
- 0 X 2 6.412 11.021 5.136
- 11.2764999 11.2764999 7.9736896 0.0000000 0.0000000 0.0000000 0.0000000 5.6382500 5.6382501
+ 0 X 1 6.422000 10.929000 5.097000
+ 0 X 2 6.412000 11.021000 5.136000
+ 11.276500 11.276500 7.973690 0.000000 0.000000 0.000000 0.000000 5.638250 5.638250
Made with PLUMED t=2.000000
2
- 0 X 1 6.422 10.929 5.097
- 0 X 2 6.412 11.021 5.136
- 1.2765000 1.2765000 0.9026218 0.0000000 0.0000000 0.0000000 0.0000000 0.6382500 0.6382500
+ 0 X 1 6.422000 10.929000 5.097000
+ 0 X 2 6.412000 11.021000 5.136000
+ 1.276500 1.276500 0.902622 0.000000 0.000000 0.000000 0.000000 0.638250 0.638250
Made with PLUMED t=3.000000
2
- 0 X 1 6.422 10.929 5.097
- 0 X 2 6.412 11.021 5.136
- 1.2765000 1.2765000 0.9026218 0.0000000 0.0000000 0.0000000 0.0000000 0.6382500 0.6382500
+ 0 X 1 6.422000 10.929000 5.097000
+ 0 X 2 6.412000 11.021000 5.136000
+ 1.276500 1.276500 0.902622 0.000000 0.000000 0.000000 0.000000 0.638250 0.638250
diff --git a/regtest/basic/rt-molfile-6/plumed.dat b/regtest/basic/rt-molfile-6/plumed.dat
index 501da6a30..483ee1281 100644
--- a/regtest/basic/rt-molfile-6/plumed.dat
+++ b/regtest/basic/rt-molfile-6/plumed.dat
@@ -1 +1 @@
-DUMPATOMS FILE=out.gro ATOMS=1-2
+DUMPATOMS FILE=out.gro ATOMS=1-2 PRECISION=6
diff --git a/regtest/basic/rt16/mu1.reference b/regtest/basic/rt16/mu1.reference
index 63a5f6e8c..19951516b 100644
--- a/regtest/basic/rt16/mu1.reference
+++ b/regtest/basic/rt16/mu1.reference
@@ -1,196 +1,196 @@
#! FIELDS time parameter mu1 mu1n
- 0.000000 0 -0.0297783047 -0.0297783017
- 0.000000 1 0.0019264368 0.0019264817
- 0.000000 2 -0.4991087471 -0.4991087317
- 0.000000 3 -0.0297783047 -0.0297783017
- 0.000000 4 0.0019264368 0.0019264817
- 0.000000 5 -0.4991087471 -0.4991087317
- 0.000000 6 -0.0297783047 -0.0297783017
- 0.000000 7 0.0019264368 0.0019264817
- 0.000000 8 -0.4991087471 -0.4991087317
- 0.000000 9 -0.0297783047 -0.0297783017
- 0.000000 10 0.0019264368 0.0019264817
- 0.000000 11 -0.4991087471 -0.4991087317
- 0.000000 12 -0.0297783047 -0.0297783017
- 0.000000 13 0.0019264368 0.0019264817
- 0.000000 14 -0.4991087471 -0.4991087317
- 0.000000 15 0.0297783047 0.0297783017
- 0.000000 16 -0.0019264368 -0.0019264221
- 0.000000 17 0.4991087471 0.4991087914
- 0.000000 18 0.0297783047 0.0297783017
- 0.000000 19 -0.0019264368 -0.0019264221
- 0.000000 20 0.4991087471 0.4991087914
- 0.000000 21 0.0297783047 0.0297783017
- 0.000000 22 -0.0019264368 -0.0019264221
- 0.000000 23 0.4991087471 0.4991087914
- 0.000000 24 0.0297783047 0.0297783017
- 0.000000 25 -0.0019264368 -0.0019264221
- 0.000000 26 0.4991087471 0.4991087914
- 0.000000 27 0.0297783047 0.0297783017
- 0.000000 28 -0.0019264368 -0.0019264221
- 0.000000 29 0.4991087471 0.4991087914
- 0.000000 30 -0.0194446577 -0.0194446461
- 0.000000 31 0.0012579260 0.0012578067
- 0.000000 32 -0.3259083706 -0.3259085836
- 0.000000 33 0.0012579260 0.0012578067
- 0.000000 34 -0.0000813785 -0.0000813910
- 0.000000 35 0.0210838694 0.0210835791
- 0.000000 36 -0.3259083706 -0.3259085836
- 0.000000 37 0.0210838694 0.0210838794
- 0.000000 38 -5.4624909079 -5.4624907394
- 0.050000 0 -0.0217760387 -0.0217760801
- 0.050000 1 0.0055479499 0.0055479407
- 0.050000 2 -0.4994947691 -0.4994947910
- 0.050000 3 -0.0217760387 -0.0217760801
- 0.050000 4 0.0055479499 0.0055479407
- 0.050000 5 -0.4994947691 -0.4994947910
- 0.050000 6 -0.0217760387 -0.0217760801
- 0.050000 7 0.0055479499 0.0055479407
- 0.050000 8 -0.4994947691 -0.4994947910
- 0.050000 9 -0.0217760387 -0.0217760801
- 0.050000 10 0.0055479499 0.0055479407
- 0.050000 11 -0.4994947691 -0.4994947910
- 0.050000 12 -0.0217760387 -0.0217760801
- 0.050000 13 0.0055479499 0.0055479407
- 0.050000 14 -0.4994947691 -0.4994947910
- 0.050000 15 0.0217760387 0.0217760205
- 0.050000 16 -0.0055479499 -0.0055480003
- 0.050000 17 0.4994947691 0.4994947314
- 0.050000 18 0.0217760387 0.0217760205
- 0.050000 19 -0.0055479499 -0.0055480003
- 0.050000 20 0.4994947691 0.4994947314
- 0.050000 21 0.0217760387 0.0217760205
- 0.050000 22 -0.0055479499 -0.0055480003
- 0.050000 23 0.4994947691 0.4994947314
- 0.050000 24 0.0217760387 0.0217760205
- 0.050000 25 -0.0055479499 -0.0055480003
- 0.050000 26 0.4994947691 0.4994947314
- 0.050000 27 0.0217760387 0.0217760205
- 0.050000 28 -0.0055479499 -0.0055480003
- 0.050000 29 0.4994947691 0.4994947314
- 0.050000 30 -0.0104343235 -0.0104342693
- 0.050000 31 0.0026583855 0.0026585732
- 0.050000 32 -0.2393405939 -0.2393400687
- 0.050000 33 0.0026583855 0.0026585732
- 0.050000 34 -0.0006772852 -0.0006769571
- 0.050000 35 0.0609775566 0.0609777952
- 0.050000 36 -0.2393405939 -0.2393403691
- 0.050000 37 0.0609775566 0.0609777952
- 0.050000 38 -5.4899505157 -5.4899504493
- 0.100000 0 -0.0137883171 -0.0137882829
- 0.100000 1 0.0113627884 0.0113627911
- 0.100000 2 -0.4996806674 -0.4996806383
- 0.100000 3 -0.0137883171 -0.0137882829
- 0.100000 4 0.0113627884 0.0113627911
- 0.100000 5 -0.4996806674 -0.4996806383
- 0.100000 6 -0.0137883171 -0.0137882829
- 0.100000 7 0.0113627884 0.0113627911
- 0.100000 8 -0.4996806674 -0.4996806383
- 0.100000 9 -0.0137883171 -0.0137882829
- 0.100000 10 0.0113627884 0.0113627911
- 0.100000 11 -0.4996806674 -0.4996806383
- 0.100000 12 -0.0137883171 -0.0137882829
- 0.100000 13 0.0113627884 0.0113627911
- 0.100000 14 -0.4996806674 -0.4996806383
- 0.100000 15 0.0137883171 0.0137883425
- 0.100000 16 -0.0113627884 -0.0113627911
- 0.100000 17 0.4996806674 0.4996806383
- 0.100000 18 0.0137883171 0.0137883425
- 0.100000 19 -0.0113627884 -0.0113627911
- 0.100000 20 0.4996806674 0.4996806383
- 0.100000 21 0.0137883171 0.0137883425
- 0.100000 22 -0.0113627884 -0.0113627911
- 0.100000 23 0.4996806674 0.4996806383
- 0.100000 24 0.0137883171 0.0137883425
- 0.100000 25 -0.0113627884 -0.0113627911
- 0.100000 26 0.4996806674 0.4996806383
- 0.100000 27 0.0137883171 0.0137883425
- 0.100000 28 -0.0113627884 -0.0113627911
- 0.100000 29 0.4996806674 0.4996806383
- 0.100000 30 -0.0041847327 -0.0041848802
- 0.100000 31 0.0034485886 0.0034484566
- 0.100000 32 -0.1516523037 -0.1516522020
- 0.100000 33 0.0034485886 0.0034484566
- 0.100000 34 -0.0028419409 -0.0028420785
- 0.100000 35 0.1249748635 0.1249748671
- 0.100000 36 -0.1516523037 -0.1516522020
- 0.100000 37 0.1249748635 0.1249748671
- 0.100000 38 -5.4957921208 -5.4957922826
- 0.150000 0 -0.0058128616 -0.0058128238
- 0.150000 1 0.0167205309 0.0167205334
- 0.150000 2 -0.4996865362 -0.4996865392
- 0.150000 3 -0.0058128616 -0.0058128238
- 0.150000 4 0.0167205309 0.0167205334
- 0.150000 5 -0.4996865362 -0.4996865392
- 0.150000 6 -0.0058128616 -0.0058128238
- 0.150000 7 0.0167205309 0.0167205334
- 0.150000 8 -0.4996865362 -0.4996865392
- 0.150000 9 -0.0058128616 -0.0058128238
- 0.150000 10 0.0167205309 0.0167205334
- 0.150000 11 -0.4996865362 -0.4996865392
- 0.150000 12 -0.0058128616 -0.0058128238
- 0.150000 13 0.0167205309 0.0167205334
- 0.150000 14 -0.4996865362 -0.4996865392
- 0.150000 15 0.0058128616 0.0058128834
- 0.150000 16 -0.0167205309 -0.0167205334
- 0.150000 17 0.4996865362 0.4996865392
- 0.150000 18 0.0058128616 0.0058128834
- 0.150000 19 -0.0167205309 -0.0167205334
- 0.150000 20 0.4996865362 0.4996865392
- 0.150000 21 0.0058128616 0.0058128834
- 0.150000 22 -0.0167205309 -0.0167205334
- 0.150000 23 0.4996865362 0.4996865392
- 0.150000 24 0.0058128616 0.0058128834
- 0.150000 25 -0.0167205309 -0.0167205334
- 0.150000 26 0.4996865362 0.4996865392
- 0.150000 27 0.0058128616 0.0058128834
- 0.150000 28 -0.0167205309 -0.0167205334
- 0.150000 29 0.4996865362 0.4996865392
- 0.150000 30 -0.0007418169 -0.0007418296
- 0.150000 31 0.0021338151 0.0021338865
- 0.150000 32 -0.0637682314 -0.0637682159
- 0.150000 33 0.0021338151 0.0021338865
- 0.150000 34 -0.0061378584 -0.0061379645
- 0.150000 35 0.1834275023 0.1834274382
- 0.150000 36 -0.0637682314 -0.0637682159
- 0.150000 37 0.1834275023 0.1834274382
- 0.150000 38 -5.4816592712 -5.4816590765
- 0.200000 0 -0.0009680316 -0.0009680390
- 0.200000 1 0.0177428491 0.0177428722
- 0.200000 2 -0.4996841545 -0.4996841550
- 0.200000 3 -0.0009680316 -0.0009680390
- 0.200000 4 0.0177428491 0.0177428722
- 0.200000 5 -0.4996841545 -0.4996841550
- 0.200000 6 -0.0009680316 -0.0009680390
- 0.200000 7 0.0177428491 0.0177428722
- 0.200000 8 -0.4996841545 -0.4996841550
- 0.200000 9 -0.0009680316 -0.0009680390
- 0.200000 10 0.0177428491 0.0177428722
- 0.200000 11 -0.4996841545 -0.4996841550
- 0.200000 12 -0.0009680316 -0.0009680390
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- 0.200000 14 -0.4996841545 -0.4996841550
- 0.200000 15 0.0009680316 0.0009680390
- 0.200000 16 -0.0177428491 -0.0177428722
- 0.200000 17 0.4996841545 0.4996841550
- 0.200000 18 0.0009680316 0.0009680390
- 0.200000 19 -0.0177428491 -0.0177428722
- 0.200000 20 0.4996841545 0.4996841550
- 0.200000 21 0.0009680316 0.0009680390
- 0.200000 22 -0.0177428491 -0.0177428722
- 0.200000 23 0.4996841545 0.4996841550
- 0.200000 24 0.0009680316 0.0009680390
- 0.200000 25 -0.0177428491 -0.0177428722
- 0.200000 26 0.4996841545 0.4996841550
- 0.200000 27 0.0009680316 0.0009680390
- 0.200000 28 -0.0177428491 -0.0177428722
- 0.200000 29 0.4996841545 0.4996841550
- 0.200000 30 -0.0000204703 -0.0000204228
- 0.200000 31 0.0003751962 0.0003751195
- 0.200000 32 -0.0105664877 -0.0105664171
- 0.200000 33 0.0003751962 0.0003751195
- 0.200000 34 -0.0068768928 -0.0068770911
- 0.200000 35 0.1936709464 0.1936709942
- 0.200000 36 -0.0105664877 -0.0105664171
- 0.200000 37 0.1936709464 0.1936709942
- 0.200000 38 -5.4542707589 -5.4542708466
+ 0.000000 0 -0.02978 -0.02978
+ 0.000000 1 0.00193 0.00193
+ 0.000000 2 -0.49911 -0.49911
+ 0.000000 3 -0.02978 -0.02978
+ 0.000000 4 0.00193 0.00193
+ 0.000000 5 -0.49911 -0.49911
+ 0.000000 6 -0.02978 -0.02978
+ 0.000000 7 0.00193 0.00193
+ 0.000000 8 -0.49911 -0.49911
+ 0.000000 9 -0.02978 -0.02978
+ 0.000000 10 0.00193 0.00193
+ 0.000000 11 -0.49911 -0.49911
+ 0.000000 12 -0.02978 -0.02978
+ 0.000000 13 0.00193 0.00193
+ 0.000000 14 -0.49911 -0.49911
+ 0.000000 15 0.02978 0.02978
+ 0.000000 16 -0.00193 -0.00193
+ 0.000000 17 0.49911 0.49911
+ 0.000000 18 0.02978 0.02978
+ 0.000000 19 -0.00193 -0.00193
+ 0.000000 20 0.49911 0.49911
+ 0.000000 21 0.02978 0.02978
+ 0.000000 22 -0.00193 -0.00193
+ 0.000000 23 0.49911 0.49911
+ 0.000000 24 0.02978 0.02978
+ 0.000000 25 -0.00193 -0.00193
+ 0.000000 26 0.49911 0.49911
+ 0.000000 27 0.02978 0.02978
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+ 0.000000 29 0.49911 0.49911
+ 0.000000 30 -0.01944 -0.01944
+ 0.000000 31 0.00126 0.00126
+ 0.000000 32 -0.32591 -0.32591
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+ 0.000000 34 -0.00008 -0.00008
+ 0.000000 35 0.02108 0.02108
+ 0.000000 36 -0.32591 -0.32591
+ 0.000000 37 0.02108 0.02108
+ 0.000000 38 -5.46249 -5.46249
+ 0.050000 0 -0.02178 -0.02178
+ 0.050000 1 0.00555 0.00555
+ 0.050000 2 -0.49949 -0.49949
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+ 0.050000 4 0.00555 0.00555
+ 0.050000 5 -0.49949 -0.49949
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+ 0.050000 16 -0.00555 -0.00555
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+ 0.050000 22 -0.00555 -0.00555
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+ 0.050000 25 -0.00555 -0.00555
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+ 0.050000 28 -0.00555 -0.00555
+ 0.050000 29 0.49949 0.49949
+ 0.050000 30 -0.01043 -0.01043
+ 0.050000 31 0.00266 0.00266
+ 0.050000 32 -0.23934 -0.23934
+ 0.050000 33 0.00266 0.00266
+ 0.050000 34 -0.00068 -0.00068
+ 0.050000 35 0.06098 0.06098
+ 0.050000 36 -0.23934 -0.23934
+ 0.050000 37 0.06098 0.06098
+ 0.050000 38 -5.48995 -5.48995
+ 0.100000 0 -0.01379 -0.01379
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+ 0.100000 5 -0.49968 -0.49968
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+ 0.100000 7 0.01136 0.01136
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+ 0.150000 19 -0.01672 -0.01672
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+ 0.150000 21 0.00581 0.00581
+ 0.150000 22 -0.01672 -0.01672
+ 0.150000 23 0.49969 0.49969
+ 0.150000 24 0.00581 0.00581
+ 0.150000 25 -0.01672 -0.01672
+ 0.150000 26 0.49969 0.49969
+ 0.150000 27 0.00581 0.00581
+ 0.150000 28 -0.01672 -0.01672
+ 0.150000 29 0.49969 0.49969
+ 0.150000 30 -0.00074 -0.00074
+ 0.150000 31 0.00213 0.00213
+ 0.150000 32 -0.06377 -0.06377
+ 0.150000 33 0.00213 0.00213
+ 0.150000 34 -0.00614 -0.00614
+ 0.150000 35 0.18343 0.18343
+ 0.150000 36 -0.06377 -0.06377
+ 0.150000 37 0.18343 0.18343
+ 0.150000 38 -5.48166 -5.48166
+ 0.200000 0 -0.00097 -0.00097
+ 0.200000 1 0.01774 0.01774
+ 0.200000 2 -0.49968 -0.49968
+ 0.200000 3 -0.00097 -0.00097
+ 0.200000 4 0.01774 0.01774
+ 0.200000 5 -0.49968 -0.49968
+ 0.200000 6 -0.00097 -0.00097
+ 0.200000 7 0.01774 0.01774
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+ 0.200000 11 -0.49968 -0.49968
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+ 0.200000 13 0.01774 0.01774
+ 0.200000 14 -0.49968 -0.49968
+ 0.200000 15 0.00097 0.00097
+ 0.200000 16 -0.01774 -0.01774
+ 0.200000 17 0.49968 0.49968
+ 0.200000 18 0.00097 0.00097
+ 0.200000 19 -0.01774 -0.01774
+ 0.200000 20 0.49968 0.49968
+ 0.200000 21 0.00097 0.00097
+ 0.200000 22 -0.01774 -0.01774
+ 0.200000 23 0.49968 0.49968
+ 0.200000 24 0.00097 0.00097
+ 0.200000 25 -0.01774 -0.01774
+ 0.200000 26 0.49968 0.49968
+ 0.200000 27 0.00097 0.00097
+ 0.200000 28 -0.01774 -0.01774
+ 0.200000 29 0.49968 0.49968
+ 0.200000 30 -0.00002 -0.00002
+ 0.200000 31 0.00038 0.00038
+ 0.200000 32 -0.01057 -0.01057
+ 0.200000 33 0.00038 0.00038
+ 0.200000 34 -0.00688 -0.00688
+ 0.200000 35 0.19367 0.19367
+ 0.200000 36 -0.01057 -0.01057
+ 0.200000 37 0.19367 0.19367
+ 0.200000 38 -5.45427 -5.45427
diff --git a/regtest/basic/rt16/mu1corr.reference b/regtest/basic/rt16/mu1corr.reference
index e15b5e910..883936afd 100644
--- a/regtest/basic/rt16/mu1corr.reference
+++ b/regtest/basic/rt16/mu1corr.reference
@@ -1,136 +1,136 @@
#! FIELDS time parameter mu1corr mu1corrn
- 0.000000 0 -0.0443748185 -0.0443748087
- 0.000000 1 0.0271528945 0.0271528959
- 0.000000 2 -0.1583394252 -0.1583394259
- 0.000000 3 -0.0443748185 -0.0443748087
- 0.000000 4 0.0271528945 0.0271528959
- 0.000000 5 -0.1583394252 -0.1583394259
- 0.000000 6 -0.0443748185 -0.0443748087
- 0.000000 7 0.0271528945 0.0271528959
- 0.000000 8 -0.1583394252 -0.1583394259
- 0.000000 9 -0.0443748185 -0.0443748087
- 0.000000 10 0.0271528945 0.0271528959
- 0.000000 11 -0.1583394252 -0.1583394259
- 0.000000 12 -0.0443748185 -0.0443748236
- 0.000000 13 0.0271528945 0.0271528959
- 0.000000 14 -0.1583394252 -0.1583394259
- 0.000000 15 0.2218740927 0.2218741030
- 0.000000 16 -0.1357644725 -0.1357644647
- 0.000000 17 0.7916971261 0.7916971445
- 0.000000 18 -0.1136212553 -0.1136212697
- 0.000000 19 0.0695247002 0.0695246787
- 0.000000 20 -0.4054264298 -0.4054266385
- 0.000000 21 0.0695247002 0.0695246787
- 0.000000 22 -0.0425420748 -0.0425420524
- 0.000000 23 0.2480799119 0.2480798429
- 0.000000 24 -0.4054264298 -0.4054264133
- 0.000000 25 0.2480799119 0.2480798429
- 0.000000 26 -1.4466535292 -1.4466536067
- 0.050000 0 -0.0439293839 -0.0439293832
- 0.050000 1 0.0252019973 0.0252019912
- 0.050000 2 -0.1587855357 -0.1587855518
- 0.050000 3 -0.0439293839 -0.0439293832
- 0.050000 4 0.0252019973 0.0252019912
- 0.050000 5 -0.1587855357 -0.1587855518
- 0.050000 6 -0.0439293839 -0.0439293832
- 0.050000 7 0.0252019973 0.0252019912
- 0.050000 8 -0.1587855357 -0.1587855518
- 0.050000 9 -0.0439293839 -0.0439293832
- 0.050000 10 0.0252019973 0.0252019912
- 0.050000 11 -0.1587855357 -0.1587855518
- 0.050000 12 -0.0439293839 -0.0439293832
- 0.050000 13 0.0252019973 0.0252019912
- 0.050000 14 -0.1587855357 -0.1587855518
- 0.050000 15 0.2196469193 0.2196469158
- 0.050000 16 -0.1260099865 -0.1260099858
- 0.050000 17 0.7939276784 0.7939276844
- 0.050000 18 -0.1110375735 -0.1110375551
- 0.050000 19 0.0637015223 0.0637015414
- 0.050000 20 -0.4013523304 -0.4013522819
- 0.050000 21 0.0637015223 0.0637015414
- 0.050000 22 -0.0365451425 -0.0365450956
- 0.050000 23 0.2302531804 0.2302532564
- 0.050000 24 -0.4013523304 -0.4013522819
- 0.050000 25 0.2302531804 0.2302531813
- 0.050000 26 -1.4507133763 -1.4507133970
- 0.100000 0 -0.0436353351 -0.0436353236
- 0.100000 1 0.0232393502 0.0232393593
- 0.100000 2 -0.1591655362 -0.1591655314
- 0.100000 3 -0.0436353351 -0.0436353236
- 0.100000 4 0.0232393502 0.0232393593
- 0.100000 5 -0.1591655362 -0.1591655314
- 0.100000 6 -0.0436353351 -0.0436353236
- 0.100000 7 0.0232393502 0.0232393593
- 0.100000 8 -0.1591655362 -0.1591655314
- 0.100000 9 -0.0436353351 -0.0436353236
- 0.100000 10 0.0232393502 0.0232393593
- 0.100000 11 -0.1591655362 -0.1591655314
- 0.100000 12 -0.0436353351 -0.0436353236
- 0.100000 13 0.0232393502 0.0232393593
- 0.100000 14 -0.1591655362 -0.1591655314
- 0.100000 15 0.2181766757 0.2181766927
- 0.100000 16 -0.1161967508 -0.1161967367
- 0.100000 17 0.7958276809 0.7958277017
- 0.100000 18 -0.1098501507 -0.1098501772
- 0.100000 19 0.0585041024 0.0585040787
- 0.100000 20 -0.4006926515 -0.4006927443
- 0.100000 21 0.0585041024 0.0585040787
- 0.100000 22 -0.0311581730 -0.0311581961
- 0.100000 23 0.2134012905 0.2134011847
- 0.100000 24 -0.4006926515 -0.4006927443
- 0.100000 25 0.2134012905 0.2134012598
- 0.100000 26 -1.4615783403 -1.4615784981
- 0.150000 0 -0.0434433838 -0.0434433818
- 0.150000 1 0.0210643465 0.0210643411
- 0.150000 2 -0.1595203545 -0.1595203578
- 0.150000 3 -0.0434433838 -0.0434433818
- 0.150000 4 0.0210643465 0.0210643411
- 0.150000 5 -0.1595203545 -0.1595203578
- 0.150000 6 -0.0434433838 -0.0434433818
- 0.150000 7 0.0210643465 0.0210643411
- 0.150000 8 -0.1595203545 -0.1595203578
- 0.150000 9 -0.0434433838 -0.0434433818
- 0.150000 10 0.0210643465 0.0210643411
- 0.150000 11 -0.1595203545 -0.1595203578
- 0.150000 12 -0.0434433838 -0.0434433818
- 0.150000 13 0.0210643465 0.0210643411
- 0.150000 14 -0.1595203545 -0.1595203578
- 0.150000 15 0.2172169189 0.2172169238
- 0.150000 16 -0.1053217323 -0.1053217202
- 0.150000 17 0.7976017724 0.7976017892
- 0.150000 18 -0.1098105015 -0.1098106080
- 0.150000 19 0.0532436990 0.0532435455
- 0.150000 20 -0.4032146808 -0.4032148149
- 0.150000 21 0.0532436990 0.0532435455
- 0.150000 22 -0.0258162147 -0.0258163470
- 0.150000 23 0.1955062657 0.1955061966
- 0.150000 24 -0.4032146808 -0.4032148149
- 0.150000 25 0.1955062657 0.1955061215
- 0.150000 26 -1.4805694952 -1.4805697122
- 0.200000 0 -0.0438619387 -0.0438619554
- 0.200000 1 0.0178203133 0.0178203136
- 0.200000 2 -0.1598009529 -0.1598009616
- 0.200000 3 -0.0438619387 -0.0438619554
- 0.200000 4 0.0178203133 0.0178203136
- 0.200000 5 -0.1598009529 -0.1598009616
- 0.200000 6 -0.0438619387 -0.0438619554
- 0.200000 7 0.0178203133 0.0178203136
- 0.200000 8 -0.1598009529 -0.1598009616
- 0.200000 9 -0.0438619387 -0.0438619554
- 0.200000 10 0.0178203133 0.0178203136
- 0.200000 11 -0.1598009529 -0.1598009616
- 0.200000 12 -0.0438619387 -0.0438619405
- 0.200000 13 0.0178203133 0.0178203136
- 0.200000 14 -0.1598009529 -0.1598009616
- 0.200000 15 0.2193096937 0.2193096876
- 0.200000 16 -0.0891015663 -0.0891015679
- 0.200000 17 0.7990047644 0.7990047336
- 0.200000 18 -0.1124450359 -0.1124450042
- 0.200000 19 0.0456843866 0.0456843917
- 0.200000 20 -0.4096677988 -0.4096676816
- 0.200000 21 0.0456843866 0.0456843917
- 0.200000 22 -0.0185607409 -0.0185607576
- 0.200000 23 0.1664406253 0.1664408160
- 0.200000 24 -0.4096677988 -0.4096677567
- 0.200000 25 0.1664406253 0.1664406658
- 0.200000 26 -1.4925310304 -1.4925308140
+ 0.000000 0 -0.04437 -0.04437
+ 0.000000 1 0.02715 0.02715
+ 0.000000 2 -0.15834 -0.15834
+ 0.000000 3 -0.04437 -0.04437
+ 0.000000 4 0.02715 0.02715
+ 0.000000 5 -0.15834 -0.15834
+ 0.000000 6 -0.04437 -0.04437
+ 0.000000 7 0.02715 0.02715
+ 0.000000 8 -0.15834 -0.15834
+ 0.000000 9 -0.04437 -0.04437
+ 0.000000 10 0.02715 0.02715
+ 0.000000 11 -0.15834 -0.15834
+ 0.000000 12 -0.04437 -0.04437
+ 0.000000 13 0.02715 0.02715
+ 0.000000 14 -0.15834 -0.15834
+ 0.000000 15 0.22187 0.22187
+ 0.000000 16 -0.13576 -0.13576
+ 0.000000 17 0.79170 0.79170
+ 0.000000 18 -0.11362 -0.11362
+ 0.000000 19 0.06952 0.06952
+ 0.000000 20 -0.40543 -0.40543
+ 0.000000 21 0.06952 0.06952
+ 0.000000 22 -0.04254 -0.04254
+ 0.000000 23 0.24808 0.24808
+ 0.000000 24 -0.40543 -0.40543
+ 0.000000 25 0.24808 0.24808
+ 0.000000 26 -1.44665 -1.44665
+ 0.050000 0 -0.04393 -0.04393
+ 0.050000 1 0.02520 0.02520
+ 0.050000 2 -0.15879 -0.15879
+ 0.050000 3 -0.04393 -0.04393
+ 0.050000 4 0.02520 0.02520
+ 0.050000 5 -0.15879 -0.15879
+ 0.050000 6 -0.04393 -0.04393
+ 0.050000 7 0.02520 0.02520
+ 0.050000 8 -0.15879 -0.15879
+ 0.050000 9 -0.04393 -0.04393
+ 0.050000 10 0.02520 0.02520
+ 0.050000 11 -0.15879 -0.15879
+ 0.050000 12 -0.04393 -0.04393
+ 0.050000 13 0.02520 0.02520
+ 0.050000 14 -0.15879 -0.15879
+ 0.050000 15 0.21965 0.21965
+ 0.050000 16 -0.12601 -0.12601
+ 0.050000 17 0.79393 0.79393
+ 0.050000 18 -0.11104 -0.11104
+ 0.050000 19 0.06370 0.06370
+ 0.050000 20 -0.40135 -0.40135
+ 0.050000 21 0.06370 0.06370
+ 0.050000 22 -0.03655 -0.03655
+ 0.050000 23 0.23025 0.23025
+ 0.050000 24 -0.40135 -0.40135
+ 0.050000 25 0.23025 0.23025
+ 0.050000 26 -1.45071 -1.45071
+ 0.100000 0 -0.04364 -0.04364
+ 0.100000 1 0.02324 0.02324
+ 0.100000 2 -0.15917 -0.15917
+ 0.100000 3 -0.04364 -0.04364
+ 0.100000 4 0.02324 0.02324
+ 0.100000 5 -0.15917 -0.15917
+ 0.100000 6 -0.04364 -0.04364
+ 0.100000 7 0.02324 0.02324
+ 0.100000 8 -0.15917 -0.15917
+ 0.100000 9 -0.04364 -0.04364
+ 0.100000 10 0.02324 0.02324
+ 0.100000 11 -0.15917 -0.15917
+ 0.100000 12 -0.04364 -0.04364
+ 0.100000 13 0.02324 0.02324
+ 0.100000 14 -0.15917 -0.15917
+ 0.100000 15 0.21818 0.21818
+ 0.100000 16 -0.11620 -0.11620
+ 0.100000 17 0.79583 0.79583
+ 0.100000 18 -0.10985 -0.10985
+ 0.100000 19 0.05850 0.05850
+ 0.100000 20 -0.40069 -0.40069
+ 0.100000 21 0.05850 0.05850
+ 0.100000 22 -0.03116 -0.03116
+ 0.100000 23 0.21340 0.21340
+ 0.100000 24 -0.40069 -0.40069
+ 0.100000 25 0.21340 0.21340
+ 0.100000 26 -1.46158 -1.46158
+ 0.150000 0 -0.04344 -0.04344
+ 0.150000 1 0.02106 0.02106
+ 0.150000 2 -0.15952 -0.15952
+ 0.150000 3 -0.04344 -0.04344
+ 0.150000 4 0.02106 0.02106
+ 0.150000 5 -0.15952 -0.15952
+ 0.150000 6 -0.04344 -0.04344
+ 0.150000 7 0.02106 0.02106
+ 0.150000 8 -0.15952 -0.15952
+ 0.150000 9 -0.04344 -0.04344
+ 0.150000 10 0.02106 0.02106
+ 0.150000 11 -0.15952 -0.15952
+ 0.150000 12 -0.04344 -0.04344
+ 0.150000 13 0.02106 0.02106
+ 0.150000 14 -0.15952 -0.15952
+ 0.150000 15 0.21722 0.21722
+ 0.150000 16 -0.10532 -0.10532
+ 0.150000 17 0.79760 0.79760
+ 0.150000 18 -0.10981 -0.10981
+ 0.150000 19 0.05324 0.05324
+ 0.150000 20 -0.40321 -0.40321
+ 0.150000 21 0.05324 0.05324
+ 0.150000 22 -0.02582 -0.02582
+ 0.150000 23 0.19551 0.19551
+ 0.150000 24 -0.40321 -0.40321
+ 0.150000 25 0.19551 0.19551
+ 0.150000 26 -1.48057 -1.48057
+ 0.200000 0 -0.04386 -0.04386
+ 0.200000 1 0.01782 0.01782
+ 0.200000 2 -0.15980 -0.15980
+ 0.200000 3 -0.04386 -0.04386
+ 0.200000 4 0.01782 0.01782
+ 0.200000 5 -0.15980 -0.15980
+ 0.200000 6 -0.04386 -0.04386
+ 0.200000 7 0.01782 0.01782
+ 0.200000 8 -0.15980 -0.15980
+ 0.200000 9 -0.04386 -0.04386
+ 0.200000 10 0.01782 0.01782
+ 0.200000 11 -0.15980 -0.15980
+ 0.200000 12 -0.04386 -0.04386
+ 0.200000 13 0.01782 0.01782
+ 0.200000 14 -0.15980 -0.15980
+ 0.200000 15 0.21931 0.21931
+ 0.200000 16 -0.08910 -0.08910
+ 0.200000 17 0.79900 0.79900
+ 0.200000 18 -0.11245 -0.11245
+ 0.200000 19 0.04568 0.04568
+ 0.200000 20 -0.40967 -0.40967
+ 0.200000 21 0.04568 0.04568
+ 0.200000 22 -0.01856 -0.01856
+ 0.200000 23 0.16644 0.16644
+ 0.200000 24 -0.40967 -0.40967
+ 0.200000 25 0.16644 0.16644
+ 0.200000 26 -1.49253 -1.49253
diff --git a/regtest/basic/rt16/plumed.dat b/regtest/basic/rt16/plumed.dat
index 2d4fd9f0e..fe96828cc 100644
--- a/regtest/basic/rt16/plumed.dat
+++ b/regtest/basic/rt16/plumed.dat
@@ -6,8 +6,8 @@ mu1n: DIPOLE GROUP=1-10 NUMERICAL_DERIVATIVES
mu1corr: DIPOLE GROUP=1-6
mu1corrn: DIPOLE GROUP=1-6 NUMERICAL_DERIVATIVES
-DUMPDERIVATIVES FILE=mu1 ARG=mu1,mu1n
-DUMPDERIVATIVES FILE=mu1corr ARG=mu1corr,mu1corrn
+DUMPDERIVATIVES FILE=mu1 ARG=mu1,mu1n FMT=%6.5f
+DUMPDERIVATIVES FILE=mu1corr ARG=mu1corr,mu1corrn FMT=%6.5f
# here I explicitly code the calculation of the dipole
# in alternative manners, as a test
diff --git a/regtest/multicolvar/rt21/derivatives.reference b/regtest/multicolvar/rt21/derivatives.reference
index c13926518..9cc6d12f2 100644
--- a/regtest/multicolvar/rt21/derivatives.reference
+++ b/regtest/multicolvar/rt21/derivatives.reference
@@ -1,106 +1,106 @@
-#! FIELDS time parameter d1.mean d1.min d1.morethan d1n.mean d1n.min d1n.morethan
- 0.000000 0 -0.37498 -0.04928 -0.56588 -0.37498 -0.04928 -0.56587
- 0.000000 1 0.00484 0.00064 0.00730 0.00484 0.00064 0.00730
- 0.000000 2 -0.33071 -0.04346 -0.49907 -0.33071 -0.04346 -0.49907
- 0.000000 3 0.37498 0.04928 0.56588 0.37498 0.04928 0.56587
- 0.000000 4 -0.00484 -0.00064 -0.00730 -0.00484 -0.00064 -0.00730
- 0.000000 5 0.33071 0.04346 0.49907 0.33071 0.04346 0.49907
- 0.000000 6 -0.01565 -0.02886 -0.03069 -0.01565 -0.02886 -0.03069
- 0.000000 7 -0.35865 -0.66136 -0.70316 -0.35865 -0.66136 -0.70316
- 0.000000 8 0.34803 0.64177 0.68234 0.34803 0.64177 0.68233
- 0.000000 9 0.01565 0.02886 0.03069 0.01565 0.02886 0.03069
- 0.000000 10 0.35865 0.66136 0.70316 0.35865 0.66135 0.70316
- 0.000000 11 -0.34803 -0.64177 -0.68234 -0.34803 -0.64177 -0.68233
- 0.000000 12 -0.35565 -0.04773 -0.53696 -0.35565 -0.04773 -0.53696
- 0.000000 13 -0.00875 -0.02398 -0.01922 -0.00875 -0.02398 -0.01922
- 0.000000 14 -0.30021 -0.01730 -0.44720 -0.30021 -0.01730 -0.44720
- 0.000000 15 -0.00875 -0.02398 -0.01922 -0.00875 -0.02398 -0.01922
- 0.000000 16 -0.30546 -0.56316 -0.59884 -0.30546 -0.56316 -0.59884
- 0.000000 17 0.30039 0.54701 0.58711 0.30039 0.54701 0.58711
- 0.000000 18 -0.30021 -0.01730 -0.44720 -0.30021 -0.01730 -0.44720
- 0.000000 19 0.30039 0.54701 0.58711 0.30039 0.54701 0.58711
- 0.000000 20 -0.56375 -0.56658 -0.98058 -0.56375 -0.56658 -0.98058
- 0.050000 0 -0.38906 -0.00378 -0.47733 -0.38906 -0.00378 -0.47733
- 0.050000 1 0.00299 0.00003 0.00366 0.00299 0.00003 0.00366
- 0.050000 2 -0.31405 -0.00305 -0.38531 -0.31405 -0.00305 -0.38531
- 0.050000 3 0.38906 0.00378 0.47733 0.38906 0.00378 0.47733
- 0.050000 4 -0.00299 -0.00003 -0.00366 -0.00299 -0.00003 -0.00366
- 0.050000 5 0.31405 0.00305 0.38531 0.31405 0.00305 0.38531
- 0.050000 6 -0.01897 -0.03769 -0.04020 -0.01897 -0.03769 -0.04020
- 0.050000 7 -0.35631 -0.70797 -0.75524 -0.35631 -0.70797 -0.75524
- 0.050000 8 0.35026 0.69595 0.74242 0.35026 0.69595 0.74242
- 0.050000 9 0.01897 0.03769 0.04020 0.01897 0.03769 0.04020
- 0.050000 10 0.35631 0.70797 0.75524 0.35631 0.70797 0.75524
- 0.050000 11 -0.35026 -0.69595 -0.74242 -0.35026 -0.69595 -0.74242
- 0.050000 12 -0.39971 -0.00553 -0.49115 -0.39971 -0.00553 -0.49115
- 0.050000 13 -0.01265 -0.03118 -0.02954 -0.01265 -0.03118 -0.02954
- 0.050000 14 -0.30653 0.02756 -0.36230 -0.30653 0.02756 -0.36230
- 0.050000 15 -0.01265 -0.03118 -0.02954 -0.01265 -0.03118 -0.02954
- 0.050000 16 -0.29515 -0.58639 -0.62557 -0.29515 -0.58639 -0.62557
- 0.050000 17 0.29258 0.57646 0.61795 0.29258 0.57646 0.61795
- 0.050000 18 -0.30653 0.02756 -0.36230 -0.30653 0.02756 -0.36230
- 0.050000 19 0.29258 0.57646 0.61795 0.29258 0.57646 0.61795
- 0.050000 20 -0.54508 -0.56917 -0.92335 -0.54508 -0.56917 -0.92335
- 0.100000 0 -0.39598 -0.00002 -0.36067 -0.39598 -0.00002 -0.36067
- 0.100000 1 0.00311 0.00000 0.00283 0.00311 0.00000 0.00283
- 0.100000 2 -0.30527 -0.00001 -0.27805 -0.30527 -0.00001 -0.27805
- 0.100000 3 0.39598 0.00002 0.36067 0.39598 0.00002 0.36067
- 0.100000 4 -0.00311 -0.00000 -0.00283 -0.00311 -0.00000 -0.00283
- 0.100000 5 0.30527 0.00001 0.27805 0.30527 0.00001 0.27805
- 0.100000 6 0.00145 0.00291 0.00377 0.00145 0.00291 0.00377
- 0.100000 7 -0.33619 -0.67236 -0.87240 -0.33619 -0.67235 -0.87240
- 0.100000 8 0.37010 0.74017 0.96039 0.37010 0.74017 0.96039
- 0.100000 9 -0.00145 -0.00291 -0.00377 -0.00145 -0.00291 -0.00377
- 0.100000 10 0.33619 0.67236 0.87240 0.33619 0.67236 0.87240
- 0.100000 11 -0.37010 -0.74017 -0.96039 -0.37010 -0.74016 -0.96038
- 0.100000 12 -0.43697 -0.00003 -0.39801 -0.43697 -0.00003 -0.39801
- 0.100000 13 0.00449 0.00213 0.00588 0.00449 0.00213 0.00588
- 0.100000 14 -0.33804 -0.00236 -0.30986 -0.33804 -0.00236 -0.30986
- 0.100000 15 0.00449 0.00213 0.00588 0.00449 0.00213 0.00588
- 0.100000 16 -0.24571 -0.49134 -0.63755 -0.24571 -0.49134 -0.63755
- 0.100000 17 0.27310 0.54089 0.70423 0.27310 0.54089 0.70423
- 0.100000 18 -0.33804 -0.00236 -0.30986 -0.33804 -0.00236 -0.30986
- 0.100000 19 0.27310 0.54089 0.70423 0.27310 0.54089 0.70423
- 0.100000 20 -0.55744 -0.59546 -1.00915 -0.55744 -0.59546 -1.00915
- 0.150000 0 -0.40009 -0.00000 -0.26209 -0.40009 -0.00000 -0.26209
- 0.150000 1 -0.00169 -0.00000 -0.00110 -0.00169 0.00000 -0.00110
- 0.150000 2 -0.29988 -0.00000 -0.19645 -0.29988 -0.00000 -0.19645
- 0.150000 3 0.40009 0.00000 0.26209 0.40009 0.00000 0.26209
- 0.150000 4 0.00169 0.00000 0.00110 0.00169 0.00000 0.00110
- 0.150000 5 0.29988 0.00000 0.19645 0.29988 0.00000 0.19645
- 0.150000 6 0.02395 0.04789 0.06759 0.02395 0.04789 0.06759
- 0.150000 7 -0.30188 -0.60377 -0.85211 -0.30188 -0.60376 -0.85211
- 0.150000 8 0.39786 0.79572 1.12303 0.39786 0.79572 1.12302
- 0.150000 9 -0.02395 -0.04789 -0.06759 -0.02395 -0.04789 -0.06759
- 0.150000 10 0.30188 0.60377 0.85211 0.30188 0.60376 0.85211
- 0.150000 11 -0.39786 -0.79572 -1.12303 -0.39786 -0.79572 -1.12303
- 0.150000 12 -0.47356 -0.00240 -0.31282 -0.47356 -0.00240 -0.31282
- 0.150000 13 0.01311 0.03021 0.04133 0.01311 0.03021 0.04133
- 0.150000 14 -0.37396 -0.03981 -0.28812 -0.37396 -0.03981 -0.28812
- 0.150000 15 0.01311 0.03021 0.04133 0.01311 0.03021 0.04133
- 0.150000 16 -0.19043 -0.38084 -0.53749 -0.19043 -0.38084 -0.53749
- 0.150000 17 0.24947 0.50192 0.70739 0.24947 0.50192 0.70739
- 0.150000 18 -0.37396 -0.03981 -0.28812 -0.37396 -0.03981 -0.28812
- 0.150000 19 0.24947 0.50192 0.70739 0.24947 0.50192 0.70739
- 0.150000 20 -0.59612 -0.66149 -1.10743 -0.59612 -0.66149 -1.10743
- 0.200000 0 -0.40762 -0.00000 -0.25110 -0.40762 -0.00000 -0.25110
- 0.200000 1 -0.00116 -0.00000 -0.00071 -0.00116 0.00000 -0.00071
- 0.200000 2 -0.28957 -0.00000 -0.17838 -0.28956 -0.00000 -0.17838
- 0.200000 3 0.40762 0.00000 0.25110 0.40762 0.00000 0.25110
- 0.200000 4 0.00116 0.00000 0.00071 0.00116 0.00000 0.00071
- 0.200000 5 0.28957 0.00000 0.17838 0.28957 0.00000 0.17838
- 0.200000 6 0.03588 0.07176 0.09319 0.03588 0.07176 0.09319
- 0.200000 7 -0.28517 -0.57035 -0.74070 -0.28517 -0.57035 -0.74070
- 0.200000 8 0.40913 0.81826 1.06266 0.40913 0.81826 1.06267
- 0.200000 9 -0.03588 -0.07176 -0.09319 -0.03588 -0.07176 -0.09319
- 0.200000 10 0.28517 0.57035 0.74070 0.28517 0.57035 0.74070
- 0.200000 11 -0.40913 -0.81826 -1.06266 -0.40913 -0.81826 -1.06266
- 0.200000 12 -0.49818 -0.00560 -0.31243 -0.49818 -0.00560 -0.31243
- 0.200000 13 0.02082 0.04447 0.05688 0.02082 0.04447 0.05688
- 0.200000 14 -0.38381 -0.06380 -0.29964 -0.38381 -0.06380 -0.29964
- 0.200000 15 0.02082 0.04447 0.05688 0.02082 0.04447 0.05688
- 0.200000 16 -0.17671 -0.35341 -0.45897 -0.17671 -0.35341 -0.45897
- 0.200000 17 0.25252 0.50703 0.65786 0.25252 0.50703 0.65786
- 0.200000 18 -0.38381 -0.06380 -0.29964 -0.38381 -0.06380 -0.29964
- 0.200000 19 0.25252 0.50703 0.65786 0.25252 0.50703 0.65786
- 0.200000 20 -0.61370 -0.72742 -1.09869 -0.61370 -0.72742 -1.09869
+#! FIELDS time parameter d1.mean d1.min d1.morethan
+ 0.000000 0 -0.37498 -0.04928 -0.56588
+ 0.000000 1 0.00484 0.00064 0.00730
+ 0.000000 2 -0.33071 -0.04346 -0.49907
+ 0.000000 3 0.37498 0.04928 0.56588
+ 0.000000 4 -0.00484 -0.00064 -0.00730
+ 0.000000 5 0.33071 0.04346 0.49907
+ 0.000000 6 -0.01565 -0.02886 -0.03069
+ 0.000000 7 -0.35865 -0.66136 -0.70316
+ 0.000000 8 0.34803 0.64177 0.68234
+ 0.000000 9 0.01565 0.02886 0.03069
+ 0.000000 10 0.35865 0.66136 0.70316
+ 0.000000 11 -0.34803 -0.64177 -0.68234
+ 0.000000 12 -0.35565 -0.04773 -0.53696
+ 0.000000 13 -0.00875 -0.02398 -0.01922
+ 0.000000 14 -0.30021 -0.01730 -0.44720
+ 0.000000 15 -0.00875 -0.02398 -0.01922
+ 0.000000 16 -0.30546 -0.56316 -0.59884
+ 0.000000 17 0.30039 0.54701 0.58711
+ 0.000000 18 -0.30021 -0.01730 -0.44720
+ 0.000000 19 0.30039 0.54701 0.58711
+ 0.000000 20 -0.56375 -0.56658 -0.98058
+ 0.050000 0 -0.38906 -0.00378 -0.47733
+ 0.050000 1 0.00299 0.00003 0.00366
+ 0.050000 2 -0.31405 -0.00305 -0.38531
+ 0.050000 3 0.38906 0.00378 0.47733
+ 0.050000 4 -0.00299 -0.00003 -0.00366
+ 0.050000 5 0.31405 0.00305 0.38531
+ 0.050000 6 -0.01897 -0.03769 -0.04020
+ 0.050000 7 -0.35631 -0.70797 -0.75524
+ 0.050000 8 0.35026 0.69595 0.74242
+ 0.050000 9 0.01897 0.03769 0.04020
+ 0.050000 10 0.35631 0.70797 0.75524
+ 0.050000 11 -0.35026 -0.69595 -0.74242
+ 0.050000 12 -0.39971 -0.00553 -0.49115
+ 0.050000 13 -0.01265 -0.03118 -0.02954
+ 0.050000 14 -0.30653 0.02756 -0.36230
+ 0.050000 15 -0.01265 -0.03118 -0.02954
+ 0.050000 16 -0.29515 -0.58639 -0.62557
+ 0.050000 17 0.29258 0.57646 0.61795
+ 0.050000 18 -0.30653 0.02756 -0.36230
+ 0.050000 19 0.29258 0.57646 0.61795
+ 0.050000 20 -0.54508 -0.56917 -0.92335
+ 0.100000 0 -0.39598 -0.00002 -0.36067
+ 0.100000 1 0.00311 0.00000 0.00283
+ 0.100000 2 -0.30527 -0.00001 -0.27805
+ 0.100000 3 0.39598 0.00002 0.36067
+ 0.100000 4 -0.00311 -0.00000 -0.00283
+ 0.100000 5 0.30527 0.00001 0.27805
+ 0.100000 6 0.00145 0.00291 0.00377
+ 0.100000 7 -0.33619 -0.67236 -0.87240
+ 0.100000 8 0.37010 0.74017 0.96039
+ 0.100000 9 -0.00145 -0.00291 -0.00377
+ 0.100000 10 0.33619 0.67236 0.87240
+ 0.100000 11 -0.37010 -0.74017 -0.96039
+ 0.100000 12 -0.43697 -0.00003 -0.39801
+ 0.100000 13 0.00449 0.00213 0.00588
+ 0.100000 14 -0.33804 -0.00236 -0.30986
+ 0.100000 15 0.00449 0.00213 0.00588
+ 0.100000 16 -0.24571 -0.49134 -0.63755
+ 0.100000 17 0.27310 0.54089 0.70423
+ 0.100000 18 -0.33804 -0.00236 -0.30986
+ 0.100000 19 0.27310 0.54089 0.70423
+ 0.100000 20 -0.55744 -0.59546 -1.00915
+ 0.150000 0 -0.40009 -0.00000 -0.26209
+ 0.150000 1 -0.00169 -0.00000 -0.00110
+ 0.150000 2 -0.29988 -0.00000 -0.19645
+ 0.150000 3 0.40009 0.00000 0.26209
+ 0.150000 4 0.00169 0.00000 0.00110
+ 0.150000 5 0.29988 0.00000 0.19645
+ 0.150000 6 0.02395 0.04789 0.06759
+ 0.150000 7 -0.30188 -0.60377 -0.85211
+ 0.150000 8 0.39786 0.79572 1.12303
+ 0.150000 9 -0.02395 -0.04789 -0.06759
+ 0.150000 10 0.30188 0.60377 0.85211
+ 0.150000 11 -0.39786 -0.79572 -1.12303
+ 0.150000 12 -0.47356 -0.00240 -0.31282
+ 0.150000 13 0.01311 0.03021 0.04133
+ 0.150000 14 -0.37396 -0.03981 -0.28812
+ 0.150000 15 0.01311 0.03021 0.04133
+ 0.150000 16 -0.19043 -0.38084 -0.53749
+ 0.150000 17 0.24947 0.50192 0.70739
+ 0.150000 18 -0.37396 -0.03981 -0.28812
+ 0.150000 19 0.24947 0.50192 0.70739
+ 0.150000 20 -0.59612 -0.66149 -1.10743
+ 0.200000 0 -0.40762 -0.00000 -0.25110
+ 0.200000 1 -0.00116 -0.00000 -0.00071
+ 0.200000 2 -0.28957 -0.00000 -0.17838
+ 0.200000 3 0.40762 0.00000 0.25110
+ 0.200000 4 0.00116 0.00000 0.00071
+ 0.200000 5 0.28957 0.00000 0.17838
+ 0.200000 6 0.03588 0.07176 0.09319
+ 0.200000 7 -0.28517 -0.57035 -0.74070
+ 0.200000 8 0.40913 0.81826 1.06266
+ 0.200000 9 -0.03588 -0.07176 -0.09319
+ 0.200000 10 0.28517 0.57035 0.74070
+ 0.200000 11 -0.40913 -0.81826 -1.06266
+ 0.200000 12 -0.49818 -0.00560 -0.31243
+ 0.200000 13 0.02082 0.04447 0.05688
+ 0.200000 14 -0.38381 -0.06380 -0.29964
+ 0.200000 15 0.02082 0.04447 0.05688
+ 0.200000 16 -0.17671 -0.35341 -0.45897
+ 0.200000 17 0.25252 0.50703 0.65786
+ 0.200000 18 -0.38381 -0.06380 -0.29964
+ 0.200000 19 0.25252 0.50703 0.65786
+ 0.200000 20 -0.61370 -0.72742 -1.09869
diff --git a/regtest/multicolvar/rt21/plumed.dat b/regtest/multicolvar/rt21/plumed.dat
index 9fb380dd6..fc03b4a3e 100644
--- a/regtest/multicolvar/rt21/plumed.dat
+++ b/regtest/multicolvar/rt21/plumed.dat
@@ -1,3 +1,3 @@
DISTANCES ATOMS1=1,2 ATOMS2=5,4 MIN={BETA=50} MEAN MORE_THAN={RATIONAL R_0=1} LABEL=d1
DISTANCES ATOMS1=1,2 ATOMS2=5,4 MIN={BETA=50} MEAN MORE_THAN={RATIONAL R_0=1} NUMERICAL_DERIVATIVES LABEL=d1n
-DUMPDERIVATIVES ARG=d1.*,d1n.* FILE=derivatives FMT=%8.5f
+DUMPDERIVATIVES ARG=d1.* FILE=derivatives FMT=%8.5f
--
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