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Commit 0b9d23de authored by Gareth Tribello's avatar Gareth Tribello
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Removed numerical derivative test from rt39 and rt40 

These tests were causing problems because of small numerical errors
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View file @ d31671a1
#! FIELDS time parameter p2.sss p2n.sss p2.zzz p2n.zzz
0.000000 0 2.9260 2.9260 0.0007 0.0007
0.000000 1 -3.2521 -3.2522 -0.0011 -0.0011
0.000000 2 4.2465 4.2465 -0.0003 -0.0003
0.000000 3 3.4250 3.4250 0.0008 0.0008
0.000000 4 -2.6709 -2.6710 0.0001 0.0001
0.000000 5 1.3294 1.3293 0.0003 0.0003
0.000000 6 3.5178 3.5178 0.0010 0.0010
0.000000 7 -5.9890 -5.9891 -0.0002 -0.0002
0.000000 8 -1.6193 -1.6194 0.0012 0.0012
0.000000 9 1.9162 1.9162 -0.0000 -0.0000
0.000000 10 0.4700 0.4700 0.0014 0.0014
0.000000 11 2.8296 2.8296 -0.0002 -0.0002
0.000000 12 0.9876 0.9876 -0.0005 -0.0005
0.000000 13 2.3938 2.3938 -0.0005 -0.0005
0.000000 14 4.1689 4.1688 -0.0017 -0.0017
0.000000 15 0.1735 0.1735 -0.0010 -0.0010
0.000000 16 1.0801 1.0801 0.0007 0.0007
0.000000 17 -1.5961 -1.5961 -0.0006 -0.0006
0.000000 18 -1.5873 -1.5873 -0.0038 -0.0038
0.000000 19 -0.4412 -0.4413 0.0001 0.0001
0.000000 20 -6.2162 -6.2163 -0.0018 -0.0018
0.000000 21 -3.0388 -3.0388 0.0017 0.0017
0.000000 22 6.4733 6.4733 -0.0005 -0.0005
0.000000 23 -1.0837 -1.0837 -0.0001 -0.0001
0.000000 24 2.5625 2.5625 -0.0002 -0.0002
0.000000 25 -2.8625 -2.8625 0.0002 0.0002
0.000000 26 -1.7195 -1.7196 0.0007 0.0007
0.000000 27 11.9693 11.9692 -0.0001 -0.0001
0.000000 28 -13.6867 -13.6867 -0.0006 -0.0006
0.000000 29 -4.4357 -4.4357 -0.0002 -0.0002
0.000000 30 -5.0027 -5.0027 0.0000 0.0000
0.000000 31 4.3408 4.3407 0.0002 0.0002
0.000000 32 1.2431 1.2430 0.0011 0.0011
0.000000 33 -12.2496 -12.2496 0.0011 0.0011
0.000000 34 12.4692 12.4691 -0.0004 -0.0004
0.000000 35 1.7572 1.7572 0.0017 0.0017
0.000000 36 -5.5996 -5.5996 0.0004 0.0004
0.000000 37 1.6755 1.6754 0.0006 0.0006
0.000000 38 1.0960 1.0959 -0.0001 -0.0001
0.000000 39 3.1240 3.1243 0.0002 0.0002
0.000000 40 -1.0554 -1.0554 -0.0003 -0.0003
0.000000 41 2.8720 2.8725 -0.0006 -0.0006
0.000000 42 -1.0554 -1.0553 -0.0003 -0.0003
0.000000 43 1.0982 1.0987 -0.0000 -0.0000
0.000000 44 -0.7439 -0.7440 -0.0000 -0.0000
0.000000 45 2.8720 2.8721 -0.0006 -0.0006
0.000000 46 -0.7439 -0.7438 -0.0000 -0.0000
0.000000 47 -1.7804 -1.7804 -0.0010 -0.0010
125.000000 0 2.0035 2.0034 -0.0004 -0.0004
125.000000 1 2.8859 2.8859 -0.0006 -0.0006
125.000000 2 4.0148 4.0148 -0.0002 -0.0002
125.000000 3 -1.9967 -1.9967 0.0003 0.0003
125.000000 4 4.8482 4.8482 -0.0005 -0.0005
125.000000 5 -1.8053 -1.8052 -0.0001 -0.0001
125.000000 6 -8.7657 -8.7657 -0.0002 -0.0002
125.000000 7 15.3990 15.3989 0.0002 0.0002
125.000000 8 -10.5808 -10.5808 -0.0010 -0.0010
125.000000 9 3.5521 3.5521 -0.0002 -0.0002
125.000000 10 -1.5369 -1.5370 -0.0004 -0.0004
125.000000 11 1.3409 1.3409 0.0004 0.0004
125.000000 12 10.9233 10.9233 -0.0006 -0.0006
125.000000 13 -11.3074 -11.3074 -0.0004 -0.0004
125.000000 14 8.4047 8.4047 0.0000 0.0000
125.000000 15 -0.5076 -0.5076 -0.0006 -0.0006
125.000000 16 0.3306 0.3305 0.0001 0.0001
125.000000 17 -1.1812 -1.1812 0.0000 0.0000
125.000000 18 -2.1747 -2.1747 -0.0001 -0.0001
125.000000 19 2.3983 2.3982 0.0002 0.0002
125.000000 20 -2.1575 -2.1575 0.0001 0.0001
125.000000 21 -2.7341 -2.7342 0.0006 0.0006
125.000000 22 2.2666 2.2667 -0.0003 -0.0003
125.000000 23 4.1236 4.1236 -0.0006 -0.0006
125.000000 24 0.5778 0.5778 0.0001 0.0001
125.000000 25 0.9474 0.9474 0.0001 0.0001
125.000000 26 -3.3114 -3.3114 0.0009 0.0009
125.000000 27 3.6770 3.6770 -0.0003 -0.0003
125.000000 28 5.9011 5.9011 0.0000 0.0000
125.000000 29 -8.5731 -8.5731 -0.0008 -0.0008
125.000000 30 -1.8854 -1.8854 0.0002 0.0002
125.000000 31 -5.8380 -5.8380 0.0012 0.0012
125.000000 32 2.2579 2.2579 0.0013 0.0013
125.000000 33 -2.5528 -2.5528 0.0000 0.0000
125.000000 34 -9.8155 -9.8155 0.0011 0.0011
125.000000 35 5.6287 5.6287 0.0004 0.0004
125.000000 36 -0.1168 -0.1169 0.0012 0.0012
125.000000 37 -6.4793 -6.4793 -0.0007 -0.0007
125.000000 38 1.8386 1.8386 -0.0004 -0.0004
125.000000 39 0.4263 0.4260 -0.0005 -0.0005
125.000000 40 3.5059 3.5060 -0.0004 -0.0004
125.000000 41 2.2365 2.2372 -0.0002 -0.0002
125.000000 42 3.5059 3.5059 -0.0004 -0.0004
125.000000 43 1.1881 1.1885 -0.0004 -0.0004
125.000000 44 -0.1669 -0.1667 -0.0001 -0.0001
125.000000 45 2.2365 2.2369 -0.0002 -0.0002
125.000000 46 -0.1669 -0.1672 -0.0001 -0.0001
125.000000 47 0.6316 0.6320 -0.0000 -0.0000
regtest/rt39-mpi/check2.reference deleted 100644 → 0
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#! FIELDS time parameter p3.sss p3n.sss p3.zzz p3n.zzz
0.000000 0 2.9260 2.9260 0.0007 0.0007
0.000000 1 -3.2521 -3.2522 -0.0011 -0.0011
0.000000 2 4.2465 4.2465 -0.0003 -0.0003
0.000000 3 3.4250 3.4250 0.0008 0.0008
0.000000 4 -2.6709 -2.6710 0.0001 0.0001
0.000000 5 1.3294 1.3293 0.0003 0.0003
0.000000 6 3.5178 3.5178 0.0010 0.0010
0.000000 7 -5.9890 -5.9891 -0.0002 -0.0002
0.000000 8 -1.6193 -1.6194 0.0012 0.0012
0.000000 9 1.9162 1.9162 -0.0000 -0.0000
0.000000 10 0.4700 0.4700 0.0014 0.0014
0.000000 11 2.8296 2.8296 -0.0002 -0.0002
0.000000 12 0.9876 0.9876 -0.0005 -0.0005
0.000000 13 2.3938 2.3938 -0.0005 -0.0005
0.000000 14 4.1689 4.1688 -0.0017 -0.0017
0.000000 15 0.1735 0.1735 -0.0010 -0.0010
0.000000 16 1.0801 1.0801 0.0007 0.0007
0.000000 17 -1.5961 -1.5961 -0.0006 -0.0006
0.000000 18 -1.5873 -1.5873 -0.0038 -0.0038
0.000000 19 -0.4412 -0.4413 0.0001 0.0001
0.000000 20 -6.2162 -6.2163 -0.0018 -0.0018
0.000000 21 -3.0388 -3.0388 0.0017 0.0017
0.000000 22 6.4733 6.4733 -0.0005 -0.0005
0.000000 23 -1.0837 -1.0837 -0.0001 -0.0001
0.000000 24 2.5625 2.5625 -0.0002 -0.0002
0.000000 25 -2.8625 -2.8625 0.0002 0.0002
0.000000 26 -1.7195 -1.7196 0.0007 0.0007
0.000000 27 11.9693 11.9692 -0.0001 -0.0001
0.000000 28 -13.6867 -13.6867 -0.0006 -0.0006
0.000000 29 -4.4357 -4.4357 -0.0002 -0.0002
0.000000 30 -5.0027 -5.0027 0.0000 0.0000
0.000000 31 4.3408 4.3407 0.0002 0.0002
0.000000 32 1.2431 1.2430 0.0011 0.0011
0.000000 33 -12.2496 -12.2496 0.0011 0.0011
0.000000 34 12.4692 12.4691 -0.0004 -0.0004
0.000000 35 1.7572 1.7572 0.0017 0.0017
0.000000 36 -5.5996 -5.5996 0.0004 0.0004
0.000000 37 1.6755 1.6754 0.0006 0.0006
0.000000 38 1.0960 1.0959 -0.0001 -0.0001
0.000000 39 3.1240 3.1243 0.0002 0.0002
0.000000 40 -1.0554 -1.0554 -0.0003 -0.0003
0.000000 41 2.8720 2.8725 -0.0006 -0.0006
0.000000 42 -1.0554 -1.0553 -0.0003 -0.0003
0.000000 43 1.0982 1.0987 -0.0000 -0.0000
0.000000 44 -0.7439 -0.7440 -0.0000 -0.0000
0.000000 45 2.8720 2.8721 -0.0006 -0.0006
0.000000 46 -0.7439 -0.7438 -0.0000 -0.0000
0.000000 47 -1.7804 -1.7804 -0.0010 -0.0010
125.000000 0 2.0035 2.0034 -0.0004 -0.0004
125.000000 1 2.8859 2.8859 -0.0006 -0.0006
125.000000 2 4.0148 4.0148 -0.0002 -0.0002
125.000000 3 -1.9967 -1.9967 0.0003 0.0003
125.000000 4 4.8482 4.8482 -0.0005 -0.0005
125.000000 5 -1.8053 -1.8052 -0.0001 -0.0001
125.000000 6 -8.7657 -8.7657 -0.0002 -0.0002
125.000000 7 15.3990 15.3989 0.0002 0.0002
125.000000 8 -10.5808 -10.5808 -0.0010 -0.0010
125.000000 9 3.5521 3.5521 -0.0002 -0.0002
125.000000 10 -1.5369 -1.5370 -0.0004 -0.0004
125.000000 11 1.3409 1.3409 0.0004 0.0004
125.000000 12 10.9233 10.9233 -0.0006 -0.0006
125.000000 13 -11.3074 -11.3074 -0.0004 -0.0004
125.000000 14 8.4047 8.4047 0.0000 0.0000
125.000000 15 -0.5076 -0.5076 -0.0006 -0.0006
125.000000 16 0.3306 0.3305 0.0001 0.0001
125.000000 17 -1.1812 -1.1812 0.0000 0.0000
125.000000 18 -2.1747 -2.1747 -0.0001 -0.0001
125.000000 19 2.3983 2.3982 0.0002 0.0002
125.000000 20 -2.1575 -2.1575 0.0001 0.0001
125.000000 21 -2.7341 -2.7342 0.0006 0.0006
125.000000 22 2.2666 2.2667 -0.0003 -0.0003
125.000000 23 4.1236 4.1236 -0.0006 -0.0006
125.000000 24 0.5778 0.5778 0.0001 0.0001
125.000000 25 0.9474 0.9474 0.0001 0.0001
125.000000 26 -3.3114 -3.3114 0.0009 0.0009
125.000000 27 3.6770 3.6770 -0.0003 -0.0003
125.000000 28 5.9011 5.9011 0.0000 0.0000
125.000000 29 -8.5731 -8.5731 -0.0008 -0.0008
125.000000 30 -1.8854 -1.8854 0.0002 0.0002
125.000000 31 -5.8380 -5.8380 0.0012 0.0012
125.000000 32 2.2579 2.2579 0.0013 0.0013
125.000000 33 -2.5528 -2.5528 0.0000 0.0000
125.000000 34 -9.8155 -9.8155 0.0011 0.0011
125.000000 35 5.6287 5.6287 0.0004 0.0004
125.000000 36 -0.1168 -0.1169 0.0012 0.0012
125.000000 37 -6.4793 -6.4793 -0.0007 -0.0007
125.000000 38 1.8386 1.8386 -0.0004 -0.0004
125.000000 39 0.4263 0.4260 -0.0005 -0.0005
125.000000 40 3.5059 3.5060 -0.0004 -0.0004
125.000000 41 2.2365 2.2372 -0.0002 -0.0002
125.000000 42 3.5059 3.5059 -0.0004 -0.0004
125.000000 43 1.1881 1.1885 -0.0004 -0.0004
125.000000 44 -0.1669 -0.1667 -0.0001 -0.0001
125.000000 45 2.2365 2.2369 -0.0002 -0.0002
125.000000 46 -0.1669 -0.1672 -0.0001 -0.0001
125.000000 47 0.6316 0.6320 -0.0000 -0.0000
regtest/rt39-mpi/plumed.dat
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p2: PATHMSD REFERENCE=all.pdb LAMBDA=69087
p3: PATHMSD REFERENCE=all.pdb LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=0.2
p2n: PATHMSD REFERENCE=all.pdb LAMBDA=69087 NUMERICAL_DERIVATIVES
p3n: PATHMSD REFERENCE=all.pdb LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=0.2 NUMERICAL_DERIVATIVES
PRINT ARG=p2.sss,p2.zzz,p3.sss,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f
DUMPDERIVATIVES ARG=p2.sss,p2.zzz,p3.sss,p3.zzz STRIDE=1 FILE=deriv FMT=%8.4f
DUMPDERIVATIVES ARG=p2.sss,p2n.sss,p2.zzz,p2n.zzz STRIDE=25000 FILE=check1 FMT=%8.4f
DUMPDERIVATIVES ARG=p3.sss,p3n.sss,p3.zzz,p3n.zzz STRIDE=25000 FILE=check2 FMT=%8.4f
regtest/rt39/check1.reference deleted 100644 → 0
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#! FIELDS time parameter p2.sss p2n.sss p2.zzz p2n.zzz
0.000000 0 2.9260 2.9260 0.0007 0.0007
0.000000 1 -3.2521 -3.2522 -0.0011 -0.0011
0.000000 2 4.2465 4.2465 -0.0003 -0.0003
0.000000 3 3.4250 3.4250 0.0008 0.0008
0.000000 4 -2.6709 -2.6710 0.0001 0.0001
0.000000 5 1.3294 1.3293 0.0003 0.0003
0.000000 6 3.5178 3.5178 0.0010 0.0010
0.000000 7 -5.9890 -5.9891 -0.0002 -0.0002
0.000000 8 -1.6193 -1.6194 0.0012 0.0012
0.000000 9 1.9162 1.9162 -0.0000 -0.0000
0.000000 10 0.4700 0.4700 0.0014 0.0014
0.000000 11 2.8296 2.8296 -0.0002 -0.0002
0.000000 12 0.9876 0.9876 -0.0005 -0.0005
0.000000 13 2.3938 2.3938 -0.0005 -0.0005
0.000000 14 4.1689 4.1688 -0.0017 -0.0017
0.000000 15 0.1735 0.1735 -0.0010 -0.0010
0.000000 16 1.0801 1.0801 0.0007 0.0007
0.000000 17 -1.5961 -1.5961 -0.0006 -0.0006
0.000000 18 -1.5873 -1.5873 -0.0038 -0.0038
0.000000 19 -0.4412 -0.4413 0.0001 0.0001
0.000000 20 -6.2162 -6.2163 -0.0018 -0.0018
0.000000 21 -3.0388 -3.0388 0.0017 0.0017
0.000000 22 6.4733 6.4733 -0.0005 -0.0005
0.000000 23 -1.0837 -1.0837 -0.0001 -0.0001
0.000000 24 2.5625 2.5625 -0.0002 -0.0002
0.000000 25 -2.8625 -2.8625 0.0002 0.0002
0.000000 26 -1.7195 -1.7196 0.0007 0.0007
0.000000 27 11.9693 11.9692 -0.0001 -0.0001
0.000000 28 -13.6867 -13.6867 -0.0006 -0.0006
0.000000 29 -4.4357 -4.4357 -0.0002 -0.0002
0.000000 30 -5.0027 -5.0027 0.0000 0.0000
0.000000 31 4.3408 4.3407 0.0002 0.0002
0.000000 32 1.2431 1.2430 0.0011 0.0011
0.000000 33 -12.2496 -12.2496 0.0011 0.0011
0.000000 34 12.4692 12.4691 -0.0004 -0.0004
0.000000 35 1.7572 1.7572 0.0017 0.0017
0.000000 36 -5.5996 -5.5996 0.0004 0.0004
0.000000 37 1.6755 1.6754 0.0006 0.0006
0.000000 38 1.0960 1.0959 -0.0001 -0.0001
0.000000 39 3.1240 3.1243 0.0002 0.0002
0.000000 40 -1.0554 -1.0554 -0.0003 -0.0003
0.000000 41 2.8720 2.8725 -0.0006 -0.0006
0.000000 42 -1.0554 -1.0553 -0.0003 -0.0003
0.000000 43 1.0982 1.0987 -0.0000 -0.0000
0.000000 44 -0.7439 -0.7440 -0.0000 -0.0000
0.000000 45 2.8720 2.8721 -0.0006 -0.0006
0.000000 46 -0.7439 -0.7438 -0.0000 -0.0000
0.000000 47 -1.7804 -1.7804 -0.0010 -0.0010
125.000000 0 2.0035 2.0034 -0.0004 -0.0004
125.000000 1 2.8859 2.8859 -0.0006 -0.0006
125.000000 2 4.0148 4.0148 -0.0002 -0.0002
125.000000 3 -1.9967 -1.9967 0.0003 0.0003
125.000000 4 4.8482 4.8482 -0.0005 -0.0005
125.000000 5 -1.8053 -1.8052 -0.0001 -0.0001
125.000000 6 -8.7657 -8.7657 -0.0002 -0.0002
125.000000 7 15.3990 15.3989 0.0002 0.0002
125.000000 8 -10.5808 -10.5808 -0.0010 -0.0010
125.000000 9 3.5521 3.5521 -0.0002 -0.0002
125.000000 10 -1.5369 -1.5370 -0.0004 -0.0004
125.000000 11 1.3409 1.3409 0.0004 0.0004
125.000000 12 10.9233 10.9233 -0.0006 -0.0006
125.000000 13 -11.3074 -11.3074 -0.0004 -0.0004
125.000000 14 8.4047 8.4047 0.0000 0.0000
125.000000 15 -0.5076 -0.5076 -0.0006 -0.0006
125.000000 16 0.3306 0.3305 0.0001 0.0001
125.000000 17 -1.1812 -1.1812 0.0000 0.0000
125.000000 18 -2.1747 -2.1747 -0.0001 -0.0001
125.000000 19 2.3983 2.3982 0.0002 0.0002
125.000000 20 -2.1575 -2.1575 0.0001 0.0001
125.000000 21 -2.7341 -2.7342 0.0006 0.0006
125.000000 22 2.2666 2.2667 -0.0003 -0.0003
125.000000 23 4.1236 4.1236 -0.0006 -0.0006
125.000000 24 0.5778 0.5778 0.0001 0.0001
125.000000 25 0.9474 0.9474 0.0001 0.0001
125.000000 26 -3.3114 -3.3114 0.0009 0.0009
125.000000 27 3.6770 3.6770 -0.0003 -0.0003
125.000000 28 5.9011 5.9011 0.0000 0.0000
125.000000 29 -8.5731 -8.5731 -0.0008 -0.0008
125.000000 30 -1.8854 -1.8854 0.0002 0.0002
125.000000 31 -5.8380 -5.8380 0.0012 0.0012
125.000000 32 2.2579 2.2579 0.0013 0.0013
125.000000 33 -2.5528 -2.5528 0.0000 0.0000
125.000000 34 -9.8155 -9.8155 0.0011 0.0011
125.000000 35 5.6287 5.6287 0.0004 0.0004
125.000000 36 -0.1168 -0.1169 0.0012 0.0012
125.000000 37 -6.4793 -6.4793 -0.0007 -0.0007
125.000000 38 1.8386 1.8386 -0.0004 -0.0004
125.000000 39 0.4263 0.4260 -0.0005 -0.0005
125.000000 40 3.5059 3.5060 -0.0004 -0.0004
125.000000 41 2.2365 2.2372 -0.0002 -0.0002
125.000000 42 3.5059 3.5059 -0.0004 -0.0004
125.000000 43 1.1881 1.1885 -0.0004 -0.0004
125.000000 44 -0.1669 -0.1667 -0.0001 -0.0001
125.000000 45 2.2365 2.2369 -0.0002 -0.0002
125.000000 46 -0.1669 -0.1672 -0.0001 -0.0001
125.000000 47 0.6316 0.6320 -0.0000 -0.0000
regtest/rt39/check2.reference deleted 100644 → 0
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#! FIELDS time parameter p3.sss p3n.sss p3.zzz p3n.zzz
0.000000 0 2.9260 2.9260 0.0007 0.0007
0.000000 1 -3.2521 -3.2522 -0.0011 -0.0011
0.000000 2 4.2465 4.2465 -0.0003 -0.0003
0.000000 3 3.4250 3.4250 0.0008 0.0008
0.000000 4 -2.6709 -2.6710 0.0001 0.0001
0.000000 5 1.3294 1.3293 0.0003 0.0003
0.000000 6 3.5178 3.5178 0.0010 0.0010
0.000000 7 -5.9890 -5.9891 -0.0002 -0.0002
0.000000 8 -1.6193 -1.6194 0.0012 0.0012
0.000000 9 1.9162 1.9162 -0.0000 -0.0000
0.000000 10 0.4700 0.4700 0.0014 0.0014
0.000000 11 2.8296 2.8296 -0.0002 -0.0002
0.000000 12 0.9876 0.9876 -0.0005 -0.0005
0.000000 13 2.3938 2.3938 -0.0005 -0.0005
0.000000 14 4.1689 4.1688 -0.0017 -0.0017
0.000000 15 0.1735 0.1735 -0.0010 -0.0010
0.000000 16 1.0801 1.0801 0.0007 0.0007
0.000000 17 -1.5961 -1.5961 -0.0006 -0.0006
0.000000 18 -1.5873 -1.5873 -0.0038 -0.0038
0.000000 19 -0.4412 -0.4413 0.0001 0.0001
0.000000 20 -6.2162 -6.2163 -0.0018 -0.0018
0.000000 21 -3.0388 -3.0388 0.0017 0.0017
0.000000 22 6.4733 6.4733 -0.0005 -0.0005
0.000000 23 -1.0837 -1.0837 -0.0001 -0.0001
0.000000 24 2.5625 2.5625 -0.0002 -0.0002
0.000000 25 -2.8625 -2.8625 0.0002 0.0002
0.000000 26 -1.7195 -1.7196 0.0007 0.0007
0.000000 27 11.9693 11.9692 -0.0001 -0.0001
0.000000 28 -13.6867 -13.6867 -0.0006 -0.0006
0.000000 29 -4.4357 -4.4357 -0.0002 -0.0002
0.000000 30 -5.0027 -5.0027 0.0000 0.0000
0.000000 31 4.3408 4.3407 0.0002 0.0002
0.000000 32 1.2431 1.2430 0.0011 0.0011
0.000000 33 -12.2496 -12.2496 0.0011 0.0011
0.000000 34 12.4692 12.4691 -0.0004 -0.0004
0.000000 35 1.7572 1.7572 0.0017 0.0017
0.000000 36 -5.5996 -5.5996 0.0004 0.0004
0.000000 37 1.6755 1.6754 0.0006 0.0006
0.000000 38 1.0960 1.0959 -0.0001 -0.0001
0.000000 39 3.1240 3.1243 0.0002 0.0002
0.000000 40 -1.0554 -1.0554 -0.0003 -0.0003
0.000000 41 2.8720 2.8725 -0.0006 -0.0006
0.000000 42 -1.0554 -1.0553 -0.0003 -0.0003
0.000000 43 1.0982 1.0987 -0.0000 -0.0000
0.000000 44 -0.7439 -0.7440 -0.0000 -0.0000
0.000000 45 2.8720 2.8721 -0.0006 -0.0006
0.000000 46 -0.7439 -0.7438 -0.0000 -0.0000
0.000000 47 -1.7804 -1.7804 -0.0010 -0.0010
125.000000 0 2.0035 2.0034 -0.0004 -0.0004
125.000000 1 2.8859 2.8859 -0.0006 -0.0006
125.000000 2 4.0148 4.0148 -0.0002 -0.0002
125.000000 3 -1.9967 -1.9967 0.0003 0.0003
125.000000 4 4.8482 4.8482 -0.0005 -0.0005
125.000000 5 -1.8053 -1.8052 -0.0001 -0.0001
125.000000 6 -8.7657 -8.7657 -0.0002 -0.0002
125.000000 7 15.3990 15.3989 0.0002 0.0002
125.000000 8 -10.5808 -10.5808 -0.0010 -0.0010
125.000000 9 3.5521 3.5521 -0.0002 -0.0002
125.000000 10 -1.5369 -1.5370 -0.0004 -0.0004
125.000000 11 1.3409 1.3409 0.0004 0.0004
125.000000 12 10.9233 10.9233 -0.0006 -0.0006
125.000000 13 -11.3074 -11.3074 -0.0004 -0.0004
125.000000 14 8.4047 8.4047 0.0000 0.0000
125.000000 15 -0.5076 -0.5076 -0.0006 -0.0006
125.000000 16 0.3306 0.3305 0.0001 0.0001
125.000000 17 -1.1812 -1.1812 0.0000 0.0000
125.000000 18 -2.1747 -2.1747 -0.0001 -0.0001
125.000000 19 2.3983 2.3982 0.0002 0.0002
125.000000 20 -2.1575 -2.1575 0.0001 0.0001
125.000000 21 -2.7341 -2.7342 0.0006 0.0006
125.000000 22 2.2666 2.2667 -0.0003 -0.0003
125.000000 23 4.1236 4.1236 -0.0006 -0.0006
125.000000 24 0.5778 0.5778 0.0001 0.0001
125.000000 25 0.9474 0.9474 0.0001 0.0001
125.000000 26 -3.3114 -3.3114 0.0009 0.0009
125.000000 27 3.6770 3.6770 -0.0003 -0.0003
125.000000 28 5.9011 5.9011 0.0000 0.0000
125.000000 29 -8.5731 -8.5731 -0.0008 -0.0008
125.000000 30 -1.8854 -1.8854 0.0002 0.0002
125.000000 31 -5.8380 -5.8380 0.0012 0.0012
125.000000 32 2.2579 2.2579 0.0013 0.0013
125.000000 33 -2.5528 -2.5528 0.0000 0.0000
125.000000 34 -9.8155 -9.8155 0.0011 0.0011
125.000000 35 5.6287 5.6287 0.0004 0.0004
125.000000 36 -0.1168 -0.1169 0.0012 0.0012
125.000000 37 -6.4793 -6.4793 -0.0007 -0.0007
125.000000 38 1.8386 1.8386 -0.0004 -0.0004
125.000000 39 0.4263 0.4260 -0.0005 -0.0005
125.000000 40 3.5059 3.5060 -0.0004 -0.0004
125.000000 41 2.2365 2.2372 -0.0002 -0.0002
125.000000 42 3.5059 3.5059 -0.0004 -0.0004
125.000000 43 1.1881 1.1885 -0.0004 -0.0004
125.000000 44 -0.1669 -0.1667 -0.0001 -0.0001
125.000000 45 2.2365 2.2369 -0.0002 -0.0002
125.000000 46 -0.1669 -0.1672 -0.0001 -0.0001
125.000000 47 0.6316 0.6320 -0.0000 -0.0000
regtest/rt39/plumed.dat
+ 0
− 4
View file @ 0b9d23de
p2: PATHMSD REFERENCE=all.pdb LAMBDA=69087
p3: PATHMSD REFERENCE=all.pdb LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=0.2
p2n: PATHMSD REFERENCE=all.pdb LAMBDA=69087 NUMERICAL_DERIVATIVES
p3n: PATHMSD REFERENCE=all.pdb LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=0.2 NUMERICAL_DERIVATIVES
PRINT ARG=p2.sss,p2.zzz,p3.sss,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f
DUMPDERIVATIVES ARG=p2.sss,p2.zzz,p3.sss,p3.zzz STRIDE=1 FILE=deriv FMT=%8.4f
DUMPDERIVATIVES ARG=p2.sss,p2n.sss,p2.zzz,p2n.zzz STRIDE=25000 FILE=check1 FMT=%8.4f
DUMPDERIVATIVES ARG=p3.sss,p3n.sss,p3.zzz,p3n.zzz STRIDE=25000 FILE=check2 FMT=%8.4f
regtest/rt40-mpi/check1.reference deleted 100644 → 0
+ 0
− 97
View file @ d31671a1
#! FIELDS time parameter p2.X p2n.X p2.Y p2n.Y p2.zzz p2n.zzz
0.000000 0 2.9260 2.9260 2.9260 2.9260 0.0007 0.0007
0.000000 1 -3.2521 -3.2522 -3.2521 -3.2522 -0.0011 -0.0011
0.000000 2 4.2465 4.2465 4.2465 4.2465 -0.0003 -0.0003
0.000000 3 3.4250 3.4250 3.4250 3.4250 0.0008 0.0008
0.000000 4 -2.6709 -2.6710 -2.6709 -2.6710 0.0001 0.0001
0.000000 5 1.3294 1.3293 1.3294 1.3293 0.0003 0.0003
0.000000 6 3.5178 3.5178 3.5178 3.5178 0.0010 0.0010
0.000000 7 -5.9890 -5.9891 -5.9890 -5.9891 -0.0002 -0.0002
0.000000 8 -1.6193 -1.6194 -1.6193 -1.6194 0.0012 0.0012
0.000000 9 1.9162 1.9162 1.9162 1.9162 -0.0000 -0.0000
0.000000 10 0.4700 0.4700 0.4700 0.4700 0.0014 0.0014
0.000000 11 2.8296 2.8296 2.8296 2.8296 -0.0002 -0.0002
0.000000 12 0.9876 0.9876 0.9876 0.9876 -0.0005 -0.0005
0.000000 13 2.3938 2.3938 2.3938 2.3938 -0.0005 -0.0005
0.000000 14 4.1689 4.1688 4.1689 4.1688 -0.0017 -0.0017
0.000000 15 0.1735 0.1735 0.1735 0.1735 -0.0010 -0.0010
0.000000 16 1.0801 1.0801 1.0801 1.0801 0.0007 0.0007
0.000000 17 -1.5961 -1.5961 -1.5961 -1.5961 -0.0006 -0.0006
0.000000 18 -1.5873 -1.5873 -1.5873 -1.5873 -0.0038 -0.0038
0.000000 19 -0.4412 -0.4413 -0.4412 -0.4413 0.0001 0.0001
0.000000 20 -6.2162 -6.2163 -6.2162 -6.2163 -0.0018 -0.0018
0.000000 21 -3.0388 -3.0388 -3.0388 -3.0388 0.0017 0.0017
0.000000 22 6.4733 6.4733 6.4733 6.4733 -0.0005 -0.0005
0.000000 23 -1.0837 -1.0837 -1.0837 -1.0837 -0.0001 -0.0001
0.000000 24 2.5625 2.5625 2.5625 2.5625 -0.0002 -0.0002
0.000000 25 -2.8625 -2.8625 -2.8625 -2.8625 0.0002 0.0002
0.000000 26 -1.7195 -1.7196 -1.7195 -1.7196 0.0007 0.0007
0.000000 27 11.9693 11.9692 11.9693 11.9692 -0.0001 -0.0001
0.000000 28 -13.6867 -13.6867 -13.6867 -13.6867 -0.0006 -0.0006
0.000000 29 -4.4357 -4.4357 -4.4357 -4.4357 -0.0002 -0.0002
0.000000 30 -5.0027 -5.0027 -5.0027 -5.0027 0.0000 0.0000
0.000000 31 4.3408 4.3407 4.3408 4.3407 0.0002 0.0002
0.000000 32 1.2431 1.2430 1.2431 1.2430 0.0011 0.0011
0.000000 33 -12.2496 -12.2496 -12.2496 -12.2496 0.0011 0.0011
0.000000 34 12.4692 12.4691 12.4692 12.4691 -0.0004 -0.0004
0.000000 35 1.7572 1.7572 1.7572 1.7572 0.0017 0.0017
0.000000 36 -5.5996 -5.5996 -5.5996 -5.5996 0.0004 0.0004
0.000000 37 1.6755 1.6754 1.6755 1.6754 0.0006 0.0006
0.000000 38 1.0960 1.0959 1.0960 1.0959 -0.0001 -0.0001
0.000000 39 3.1240 3.1243 3.1240 3.1243 0.0002 0.0002
0.000000 40 -1.0554 -1.0554 -1.0554 -1.0554 -0.0003 -0.0003
0.000000 41 2.8720 2.8725 2.8720 2.8725 -0.0006 -0.0006
0.000000 42 -1.0554 -1.0553 -1.0554 -1.0553 -0.0003 -0.0003
0.000000 43 1.0982 1.0987 1.0982 1.0987 -0.0000 -0.0000
0.000000 44 -0.7439 -0.7440 -0.7439 -0.7440 -0.0000 -0.0000
0.000000 45 2.8720 2.8721 2.8720 2.8721 -0.0006 -0.0006
0.000000 46 -0.7439 -0.7438 -0.7439 -0.7438 -0.0000 -0.0000
0.000000 47 -1.7804 -1.7804 -1.7804 -1.7804 -0.0010 -0.0010
125.000000 0 2.0035 2.0034 2.0035 2.0035 -0.0004 -0.0004
125.000000 1 2.8859 2.8859 2.8859 2.8859 -0.0006 -0.0006
125.000000 2 4.0148 4.0148 4.0148 4.0148 -0.0002 -0.0002
125.000000 3 -1.9967 -1.9967 -1.9967 -1.9967 0.0003 0.0003
125.000000 4 4.8482 4.8482 4.8482 4.8482 -0.0005 -0.0005
125.000000 5 -1.8053 -1.8052 -1.8053 -1.8052 -0.0001 -0.0001
125.000000 6 -8.7657 -8.7657 -8.7657 -8.7657 -0.0002 -0.0002
125.000000 7 15.3990 15.3989 15.3990 15.3989 0.0002 0.0002
125.000000 8 -10.5808 -10.5808 -10.5808 -10.5808 -0.0010 -0.0010
125.000000 9 3.5521 3.5521 3.5521 3.5521 -0.0002 -0.0002
125.000000 10 -1.5369 -1.5370 -1.5369 -1.5370 -0.0004 -0.0004
125.000000 11 1.3409 1.3409 1.3409 1.3409 0.0004 0.0004
125.000000 12 10.9233 10.9233 10.9233 10.9233 -0.0006 -0.0006
125.000000 13 -11.3074 -11.3074 -11.3074 -11.3074 -0.0004 -0.0004
125.000000 14 8.4047 8.4047 8.4047 8.4047 0.0000 0.0000
125.000000 15 -0.5076 -0.5076 -0.5076 -0.5076 -0.0006 -0.0006
125.000000 16 0.3306 0.3305 0.3306 0.3305 0.0001 0.0001
125.000000 17 -1.1812 -1.1812 -1.1812 -1.1812 0.0000 0.0000
125.000000 18 -2.1747 -2.1747 -2.1747 -2.1747 -0.0001 -0.0001
125.000000 19 2.3983 2.3982 2.3983 2.3982 0.0002 0.0002
125.000000 20 -2.1575 -2.1575 -2.1575 -2.1575 0.0001 0.0001
125.000000 21 -2.7341 -2.7342 -2.7341 -2.7342 0.0006 0.0006
125.000000 22 2.2666 2.2667 2.2666 2.2667 -0.0003 -0.0003
125.000000 23 4.1236 4.1236 4.1236 4.1236 -0.0006 -0.0006
125.000000 24 0.5778 0.5778 0.5778 0.5778 0.0001 0.0001
125.000000 25 0.9474 0.9474 0.9474 0.9474 0.0001 0.0001
125.000000 26 -3.3114 -3.3114 -3.3114 -3.3114 0.0009 0.0009
125.000000 27 3.6770 3.6770 3.6770 3.6770 -0.0003 -0.0003
125.000000 28 5.9011 5.9011 5.9011 5.9011 0.0000 0.0000
125.000000 29 -8.5731 -8.5731 -8.5731 -8.5731 -0.0008 -0.0008
125.000000 30 -1.8854 -1.8854 -1.8854 -1.8854 0.0002 0.0002
125.000000 31 -5.8380 -5.8380 -5.8380 -5.8380 0.0012 0.0012
125.000000 32 2.2579 2.2579 2.2579 2.2579 0.0013 0.0013
125.000000 33 -2.5528 -2.5528 -2.5528 -2.5528 0.0000 0.0000
125.000000 34 -9.8155 -9.8155 -9.8155 -9.8155 0.0011 0.0011
125.000000 35 5.6287 5.6287 5.6287 5.6287 0.0004 0.0004
125.000000 36 -0.1168 -0.1169 -0.1168 -0.1169 0.0012 0.0012
125.000000 37 -6.4793 -6.4793 -6.4793 -6.4793 -0.0007 -0.0007
125.000000 38 1.8386 1.8386 1.8386 1.8386 -0.0004 -0.0004
125.000000 39 0.4263 0.4260 0.4263 0.4260 -0.0005 -0.0005
125.000000 40 3.5059 3.5060 3.5059 3.5060 -0.0004 -0.0004
125.000000 41 2.2365 2.2372 2.2365 2.2371 -0.0002 -0.0002
125.000000 42 3.5059 3.5059 3.5059 3.5059 -0.0004 -0.0004
125.000000 43 1.1881 1.1885 1.1881 1.1885 -0.0004 -0.0004
125.000000 44 -0.1669 -0.1667 -0.1669 -0.1667 -0.0001 -0.0001
125.000000 45 2.2365 2.2369 2.2365 2.2369 -0.0002 -0.0002
125.000000 46 -0.1669 -0.1672 -0.1669 -0.1672 -0.0001 -0.0001
125.000000 47 0.6316 0.6320 0.6316 0.6320 -0.0000 -0.0000
regtest/rt40-mpi/check2.reference deleted 100644 → 0
+ 0
− 97
View file @ d31671a1
#! FIELDS time parameter p3.X p3n.X p3.Y p3n.Y p3.zzz p3n.zzz
0.000000 0 2.9260 2.9260 2.9260 2.9260 0.0007 0.0007
0.000000 1 -3.2521 -3.2522 -3.2521 -3.2522 -0.0011 -0.0011
0.000000 2 4.2465 4.2465 4.2465 4.2465 -0.0003 -0.0003
0.000000 3 3.4250 3.4250 3.4250 3.4250 0.0008 0.0008
0.000000 4 -2.6709 -2.6710 -2.6709 -2.6710 0.0001 0.0001
0.000000 5 1.3294 1.3293 1.3294 1.3293 0.0003 0.0003
0.000000 6 3.5178 3.5178 3.5178 3.5178 0.0010 0.0010
0.000000 7 -5.9890 -5.9891 -5.9890 -5.9891 -0.0002 -0.0002
0.000000 8 -1.6193 -1.6194 -1.6193 -1.6194 0.0012 0.0012
0.000000 9 1.9162 1.9162 1.9162 1.9162 -0.0000 -0.0000
0.000000 10 0.4700 0.4700 0.4700 0.4700 0.0014 0.0014
0.000000 11 2.8296 2.8296 2.8296 2.8296 -0.0002 -0.0002
0.000000 12 0.9876 0.9876 0.9876 0.9876 -0.0005 -0.0005
0.000000 13 2.3938 2.3938 2.3938 2.3938 -0.0005 -0.0005
0.000000 14 4.1689 4.1688 4.1689 4.1688 -0.0017 -0.0017
0.000000 15 0.1735 0.1735 0.1735 0.1735 -0.0010 -0.0010
0.000000 16 1.0801 1.0801 1.0801 1.0801 0.0007 0.0007
0.000000 17 -1.5961 -1.5961 -1.5961 -1.5961 -0.0006 -0.0006
0.000000 18 -1.5873 -1.5873 -1.5873 -1.5873 -0.0038 -0.0038
0.000000 19 -0.4412 -0.4413 -0.4412 -0.4413 0.0001 0.0001
0.000000 20 -6.2162 -6.2163 -6.2162 -6.2163 -0.0018 -0.0018
0.000000 21 -3.0388 -3.0388 -3.0388 -3.0388 0.0017 0.0017
0.000000 22 6.4733 6.4733 6.4733 6.4733 -0.0005 -0.0005
0.000000 23 -1.0837 -1.0837 -1.0837 -1.0837 -0.0001 -0.0001
0.000000 24 2.5625 2.5625 2.5625 2.5625 -0.0002 -0.0002
0.000000 25 -2.8625 -2.8625 -2.8625 -2.8625 0.0002 0.0002
0.000000 26 -1.7195 -1.7196 -1.7195 -1.7196 0.0007 0.0007
0.000000 27 11.9693 11.9692 11.9693 11.9692 -0.0001 -0.0001
0.000000 28 -13.6867 -13.6867 -13.6867 -13.6867 -0.0006 -0.0006
0.000000 29 -4.4357 -4.4357 -4.4357 -4.4357 -0.0002 -0.0002
0.000000 30 -5.0027 -5.0027 -5.0027 -5.0027 0.0000 0.0000
0.000000 31 4.3408 4.3407 4.3408 4.3407 0.0002 0.0002
0.000000 32 1.2431 1.2430 1.2431 1.2430 0.0011 0.0011
0.000000 33 -12.2496 -12.2496 -12.2496 -12.2496 0.0011 0.0011
0.000000 34 12.4692 12.4691 12.4692 12.4691 -0.0004 -0.0004
0.000000 35 1.7572 1.7572 1.7572 1.7572 0.0017 0.0017
0.000000 36 -5.5996 -5.5996 -5.5996 -5.5996 0.0004 0.0004
0.000000 37 1.6755 1.6754 1.6755 1.6754 0.0006 0.0006
0.000000 38 1.0960 1.0959 1.0960 1.0959 -0.0001 -0.0001
0.000000 39 3.1240 3.1243 3.1240 3.1243 0.0002 0.0002
0.000000 40 -1.0554 -1.0554 -1.0554 -1.0554 -0.0003 -0.0003
0.000000 41 2.8720 2.8725 2.8720 2.8725 -0.0006 -0.0006
0.000000 42 -1.0554 -1.0553 -1.0554 -1.0553 -0.0003 -0.0003
0.000000 43 1.0982 1.0987 1.0982 1.0987 -0.0000 -0.0000
0.000000 44 -0.7439 -0.7440 -0.7439 -0.7440 -0.0000 -0.0000
0.000000 45 2.8720 2.8721 2.8720 2.8721 -0.0006 -0.0006
0.000000 46 -0.7439 -0.7438 -0.7439 -0.7438 -0.0000 -0.0000
0.000000 47 -1.7804 -1.7804 -1.7804 -1.7804 -0.0010 -0.0010
125.000000 0 2.0035 2.0034 2.0035 2.0035 -0.0004 -0.0004
125.000000 1 2.8859 2.8859 2.8859 2.8859 -0.0006 -0.0006
125.000000 2 4.0148 4.0148 4.0148 4.0148 -0.0002 -0.0002
125.000000 3 -1.9967 -1.9967 -1.9967 -1.9967 0.0003 0.0003
125.000000 4 4.8482 4.8482 4.8482 4.8482 -0.0005 -0.0005
125.000000 5 -1.8053 -1.8052 -1.8053 -1.8052 -0.0001 -0.0001
125.000000 6 -8.7657 -8.7657 -8.7657 -8.7657 -0.0002 -0.0002
125.000000 7 15.3990 15.3989 15.3990 15.3989 0.0002 0.0002
125.000000 8 -10.5808 -10.5808 -10.5808 -10.5808 -0.0010 -0.0010
125.000000 9 3.5521 3.5521 3.5521 3.5521 -0.0002 -0.0002
125.000000 10 -1.5369 -1.5370 -1.5369 -1.5370 -0.0004 -0.0004
125.000000 11 1.3409 1.3409 1.3409 1.3409 0.0004 0.0004
125.000000 12 10.9233 10.9233 10.9233 10.9233 -0.0006 -0.0006
125.000000 13 -11.3074 -11.3074 -11.3074 -11.3074 -0.0004 -0.0004
125.000000 14 8.4047 8.4047 8.4047 8.4047 0.0000 0.0000
125.000000 15 -0.5076 -0.5076 -0.5076 -0.5076 -0.0006 -0.0006
125.000000 16 0.3306 0.3305 0.3306 0.3305 0.0001 0.0001
125.000000 17 -1.1812 -1.1812 -1.1812 -1.1812 0.0000 0.0000
125.000000 18 -2.1747 -2.1747 -2.1747 -2.1747 -0.0001 -0.0001
125.000000 19 2.3983 2.3982 2.3983 2.3982 0.0002 0.0002
125.000000 20 -2.1575 -2.1575 -2.1575 -2.1575 0.0001 0.0001
125.000000 21 -2.7341 -2.7342 -2.7341 -2.7342 0.0006 0.0006
125.000000 22 2.2666 2.2667 2.2666 2.2667 -0.0003 -0.0003
125.000000 23 4.1236 4.1236 4.1236 4.1236 -0.0006 -0.0006
125.000000 24 0.5778 0.5778 0.5778 0.5778 0.0001 0.0001
125.000000 25 0.9474 0.9474 0.9474 0.9474 0.0001 0.0001
125.000000 26 -3.3114 -3.3114 -3.3114 -3.3114 0.0009 0.0009
125.000000 27 3.6770 3.6770 3.6770 3.6770 -0.0003 -0.0003
125.000000 28 5.9011 5.9011 5.9011 5.9011 0.0000 0.0000
125.000000 29 -8.5731 -8.5731 -8.5731 -8.5731 -0.0008 -0.0008
125.000000 30 -1.8854 -1.8854 -1.8854 -1.8854 0.0002 0.0002
125.000000 31 -5.8380 -5.8380 -5.8380 -5.8380 0.0012 0.0012
125.000000 32 2.2579 2.2579 2.2579 2.2579 0.0013 0.0013
125.000000 33 -2.5528 -2.5528 -2.5528 -2.5528 0.0000 0.0000
125.000000 34 -9.8155 -9.8155 -9.8155 -9.8155 0.0011 0.0011
125.000000 35 5.6287 5.6287 5.6287 5.6287 0.0004 0.0004
125.000000 36 -0.1168 -0.1169 -0.1168 -0.1169 0.0012 0.0012
125.000000 37 -6.4793 -6.4793 -6.4793 -6.4793 -0.0007 -0.0007
125.000000 38 1.8386 1.8386 1.8386 1.8386 -0.0004 -0.0004
125.000000 39 0.4263 0.4260 0.4263 0.4260 -0.0005 -0.0005
125.000000 40 3.5059 3.5060 3.5059 3.5060 -0.0004 -0.0004
125.000000 41 2.2365 2.2372 2.2365 2.2371 -0.0002 -0.0002
125.000000 42 3.5059 3.5059 3.5059 3.5059 -0.0004 -0.0004
125.000000 43 1.1881 1.1885 1.1881 1.1885 -0.0004 -0.0004
125.000000 44 -0.1669 -0.1667 -0.1669 -0.1667 -0.0001 -0.0001
125.000000 45 2.2365 2.2369 2.2365 2.2369 -0.0002 -0.0002
125.000000 46 -0.1669 -0.1672 -0.1669 -0.1672 -0.0001 -0.0001
125.000000 47 0.6316 0.6320 0.6316 0.6320 -0.0000 -0.0000
regtest/rt40-mpi/plumed.dat
+ 0
− 4
View file @ 0b9d23de
p2: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087
p3: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=0.2
p2n: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 NUMERICAL_DERIVATIVES
p3n: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 NUMERICAL_DERIVATIVES
PRINT ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f
DUMPDERIVATIVES ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=deriv FMT=%8.4f
DUMPDERIVATIVES ARG=p2.X,p2n.X,p2.Y,p2n.Y,p2.zzz,p2n.zzz STRIDE=25000 FILE=check1 FMT=%8.4f
DUMPDERIVATIVES ARG=p3.X,p3n.X,p3.Y,p3n.Y,p3.zzz,p3n.zzz STRIDE=25000 FILE=check2 FMT=%8.4f
regtest/rt40/check1.reference deleted 100644 → 0
+ 0
− 97
View file @ d31671a1
#! FIELDS time parameter p2.X p2n.X p2.Y p2n.Y p2.zzz p2n.zzz
0.000000 0 2.9260 2.9260 2.9260 2.9260 0.0007 0.0007
0.000000 1 -3.2521 -3.2522 -3.2521 -3.2522 -0.0011 -0.0011
0.000000 2 4.2465 4.2465 4.2465 4.2465 -0.0003 -0.0003
0.000000 3 3.4250 3.4250 3.4250 3.4250 0.0008 0.0008
0.000000 4 -2.6709 -2.6710 -2.6709 -2.6710 0.0001 0.0001
0.000000 5 1.3294 1.3293 1.3294 1.3293 0.0003 0.0003
0.000000 6 3.5178 3.5178 3.5178 3.5178 0.0010 0.0010
0.000000 7 -5.9890 -5.9891 -5.9890 -5.9891 -0.0002 -0.0002
0.000000 8 -1.6193 -1.6194 -1.6193 -1.6194 0.0012 0.0012
0.000000 9 1.9162 1.9162 1.9162 1.9162 -0.0000 -0.0000
0.000000 10 0.4700 0.4700 0.4700 0.4700 0.0014 0.0014
0.000000 11 2.8296 2.8296 2.8296 2.8296 -0.0002 -0.0002
0.000000 12 0.9876 0.9876 0.9876 0.9876 -0.0005 -0.0005
0.000000 13 2.3938 2.3938 2.3938 2.3938 -0.0005 -0.0005
0.000000 14 4.1689 4.1688 4.1689 4.1688 -0.0017 -0.0017
0.000000 15 0.1735 0.1735 0.1735 0.1735 -0.0010 -0.0010
0.000000 16 1.0801 1.0801 1.0801 1.0801 0.0007 0.0007
0.000000 17 -1.5961 -1.5961 -1.5961 -1.5961 -0.0006 -0.0006
0.000000 18 -1.5873 -1.5873 -1.5873 -1.5873 -0.0038 -0.0038
0.000000 19 -0.4412 -0.4413 -0.4412 -0.4413 0.0001 0.0001
0.000000 20 -6.2162 -6.2163 -6.2162 -6.2163 -0.0018 -0.0018
0.000000 21 -3.0388 -3.0388 -3.0388 -3.0388 0.0017 0.0017
0.000000 22 6.4733 6.4733 6.4733 6.4733 -0.0005 -0.0005
0.000000 23 -1.0837 -1.0837 -1.0837 -1.0837 -0.0001 -0.0001
0.000000 24 2.5625 2.5625 2.5625 2.5625 -0.0002 -0.0002
0.000000 25 -2.8625 -2.8625 -2.8625 -2.8625 0.0002 0.0002
0.000000 26 -1.7195 -1.7196 -1.7195 -1.7196 0.0007 0.0007
0.000000 27 11.9693 11.9692 11.9693 11.9692 -0.0001 -0.0001
0.000000 28 -13.6867 -13.6867 -13.6867 -13.6867 -0.0006 -0.0006
0.000000 29 -4.4357 -4.4357 -4.4357 -4.4357 -0.0002 -0.0002
0.000000 30 -5.0027 -5.0027 -5.0027 -5.0027 0.0000 0.0000
0.000000 31 4.3408 4.3407 4.3408 4.3407 0.0002 0.0002
0.000000 32 1.2431 1.2430 1.2431 1.2430 0.0011 0.0011
0.000000 33 -12.2496 -12.2496 -12.2496 -12.2496 0.0011 0.0011
0.000000 34 12.4692 12.4691 12.4692 12.4691 -0.0004 -0.0004
0.000000 35 1.7572 1.7572 1.7572 1.7572 0.0017 0.0017
0.000000 36 -5.5996 -5.5996 -5.5996 -5.5996 0.0004 0.0004
0.000000 37 1.6755 1.6754 1.6755 1.6754 0.0006 0.0006
0.000000 38 1.0960 1.0959 1.0960 1.0959 -0.0001 -0.0001
0.000000 39 3.1240 3.1243 3.1240 3.1243 0.0002 0.0002
0.000000 40 -1.0554 -1.0554 -1.0554 -1.0554 -0.0003 -0.0003
0.000000 41 2.8720 2.8725 2.8720 2.8725 -0.0006 -0.0006
0.000000 42 -1.0554 -1.0553 -1.0554 -1.0553 -0.0003 -0.0003
0.000000 43 1.0982 1.0987 1.0982 1.0987 -0.0000 -0.0000
0.000000 44 -0.7439 -0.7440 -0.7439 -0.7440 -0.0000 -0.0000
0.000000 45 2.8720 2.8721 2.8720 2.8721 -0.0006 -0.0006
0.000000 46 -0.7439 -0.7438 -0.7439 -0.7438 -0.0000 -0.0000
0.000000 47 -1.7804 -1.7804 -1.7804 -1.7804 -0.0010 -0.0010
125.000000 0 2.0035 2.0034 2.0035 2.0035 -0.0004 -0.0004
125.000000 1 2.8859 2.8859 2.8859 2.8859 -0.0006 -0.0006
125.000000 2 4.0148 4.0148 4.0148 4.0148 -0.0002 -0.0002
125.000000 3 -1.9967 -1.9967 -1.9967 -1.9967 0.0003 0.0003
125.000000 4 4.8482 4.8482 4.8482 4.8482 -0.0005 -0.0005
125.000000 5 -1.8053 -1.8052 -1.8053 -1.8052 -0.0001 -0.0001
125.000000 6 -8.7657 -8.7657 -8.7657 -8.7657 -0.0002 -0.0002
125.000000 7 15.3990 15.3989 15.3990 15.3989 0.0002 0.0002
125.000000 8 -10.5808 -10.5808 -10.5808 -10.5808 -0.0010 -0.0010
125.000000 9 3.5521 3.5521 3.5521 3.5521 -0.0002 -0.0002
125.000000 10 -1.5369 -1.5370 -1.5369 -1.5370 -0.0004 -0.0004
125.000000 11 1.3409 1.3409 1.3409 1.3409 0.0004 0.0004
125.000000 12 10.9233 10.9233 10.9233 10.9233 -0.0006 -0.0006
125.000000 13 -11.3074 -11.3074 -11.3074 -11.3074 -0.0004 -0.0004
125.000000 14 8.4047 8.4047 8.4047 8.4047 0.0000 0.0000
125.000000 15 -0.5076 -0.5076 -0.5076 -0.5076 -0.0006 -0.0006
125.000000 16 0.3306 0.3305 0.3306 0.3305 0.0001 0.0001
125.000000 17 -1.1812 -1.1812 -1.1812 -1.1812 0.0000 0.0000
125.000000 18 -2.1747 -2.1747 -2.1747 -2.1747 -0.0001 -0.0001
125.000000 19 2.3983 2.3982 2.3983 2.3982 0.0002 0.0002
125.000000 20 -2.1575 -2.1575 -2.1575 -2.1575 0.0001 0.0001
125.000000 21 -2.7341 -2.7342 -2.7341 -2.7342 0.0006 0.0006
125.000000 22 2.2666 2.2667 2.2666 2.2667 -0.0003 -0.0003
125.000000 23 4.1236 4.1236 4.1236 4.1236 -0.0006 -0.0006
125.000000 24 0.5778 0.5778 0.5778 0.5778 0.0001 0.0001
125.000000 25 0.9474 0.9474 0.9474 0.9474 0.0001 0.0001
125.000000 26 -3.3114 -3.3114 -3.3114 -3.3114 0.0009 0.0009
125.000000 27 3.6770 3.6770 3.6770 3.6770 -0.0003 -0.0003
125.000000 28 5.9011 5.9011 5.9011 5.9011 0.0000 0.0000
125.000000 29 -8.5731 -8.5731 -8.5731 -8.5731 -0.0008 -0.0008
125.000000 30 -1.8854 -1.8854 -1.8854 -1.8854 0.0002 0.0002
125.000000 31 -5.8380 -5.8380 -5.8380 -5.8380 0.0012 0.0012
125.000000 32 2.2579 2.2579 2.2579 2.2579 0.0013 0.0013
125.000000 33 -2.5528 -2.5528 -2.5528 -2.5528 0.0000 0.0000
125.000000 34 -9.8155 -9.8155 -9.8155 -9.8155 0.0011 0.0011
125.000000 35 5.6287 5.6287 5.6287 5.6287 0.0004 0.0004
125.000000 36 -0.1168 -0.1169 -0.1168 -0.1169 0.0012 0.0012
125.000000 37 -6.4793 -6.4793 -6.4793 -6.4793 -0.0007 -0.0007
125.000000 38 1.8386 1.8386 1.8386 1.8386 -0.0004 -0.0004
125.000000 39 0.4263 0.4260 0.4263 0.4260 -0.0005 -0.0005
125.000000 40 3.5059 3.5060 3.5059 3.5060 -0.0004 -0.0004
125.000000 41 2.2365 2.2372 2.2365 2.2371 -0.0002 -0.0002
125.000000 42 3.5059 3.5059 3.5059 3.5059 -0.0004 -0.0004
125.000000 43 1.1881 1.1885 1.1881 1.1885 -0.0004 -0.0004
125.000000 44 -0.1669 -0.1667 -0.1669 -0.1667 -0.0001 -0.0001
125.000000 45 2.2365 2.2369 2.2365 2.2369 -0.0002 -0.0002
125.000000 46 -0.1669 -0.1672 -0.1669 -0.1672 -0.0001 -0.0001
125.000000 47 0.6316 0.6320 0.6316 0.6320 -0.0000 -0.0000
regtest/rt40/check2.reference deleted 100644 → 0
+ 0
− 97
View file @ d31671a1
#! FIELDS time parameter p3.X p3n.X p3.Y p3n.Y p3.zzz p3n.zzz
0.000000 0 2.9260 2.9260 2.9260 2.9260 0.0007 0.0007
0.000000 1 -3.2521 -3.2522 -3.2521 -3.2522 -0.0011 -0.0011
0.000000 2 4.2465 4.2465 4.2465 4.2465 -0.0003 -0.0003
0.000000 3 3.4250 3.4250 3.4250 3.4250 0.0008 0.0008
0.000000 4 -2.6709 -2.6710 -2.6709 -2.6710 0.0001 0.0001
0.000000 5 1.3294 1.3293 1.3294 1.3293 0.0003 0.0003
0.000000 6 3.5178 3.5178 3.5178 3.5178 0.0010 0.0010
0.000000 7 -5.9890 -5.9891 -5.9890 -5.9891 -0.0002 -0.0002
0.000000 8 -1.6193 -1.6194 -1.6193 -1.6194 0.0012 0.0012
0.000000 9 1.9162 1.9162 1.9162 1.9162 -0.0000 -0.0000
0.000000 10 0.4700 0.4700 0.4700 0.4700 0.0014 0.0014
0.000000 11 2.8296 2.8296 2.8296 2.8296 -0.0002 -0.0002
0.000000 12 0.9876 0.9876 0.9876 0.9876 -0.0005 -0.0005
0.000000 13 2.3938 2.3938 2.3938 2.3938 -0.0005 -0.0005
0.000000 14 4.1689 4.1688 4.1689 4.1688 -0.0017 -0.0017
0.000000 15 0.1735 0.1735 0.1735 0.1735 -0.0010 -0.0010
0.000000 16 1.0801 1.0801 1.0801 1.0801 0.0007 0.0007
0.000000 17 -1.5961 -1.5961 -1.5961 -1.5961 -0.0006 -0.0006
0.000000 18 -1.5873 -1.5873 -1.5873 -1.5873 -0.0038 -0.0038
0.000000 19 -0.4412 -0.4413 -0.4412 -0.4413 0.0001 0.0001
0.000000 20 -6.2162 -6.2163 -6.2162 -6.2163 -0.0018 -0.0018
0.000000 21 -3.0388 -3.0388 -3.0388 -3.0388 0.0017 0.0017
0.000000 22 6.4733 6.4733 6.4733 6.4733 -0.0005 -0.0005
0.000000 23 -1.0837 -1.0837 -1.0837 -1.0837 -0.0001 -0.0001
0.000000 24 2.5625 2.5625 2.5625 2.5625 -0.0002 -0.0002
0.000000 25 -2.8625 -2.8625 -2.8625 -2.8625 0.0002 0.0002
0.000000 26 -1.7195 -1.7196 -1.7195 -1.7196 0.0007 0.0007
0.000000 27 11.9693 11.9692 11.9693 11.9692 -0.0001 -0.0001
0.000000 28 -13.6867 -13.6867 -13.6867 -13.6867 -0.0006 -0.0006
0.000000 29 -4.4357 -4.4357 -4.4357 -4.4357 -0.0002 -0.0002
0.000000 30 -5.0027 -5.0027 -5.0027 -5.0027 0.0000 0.0000
0.000000 31 4.3408 4.3407 4.3408 4.3407 0.0002 0.0002
0.000000 32 1.2431 1.2430 1.2431 1.2430 0.0011 0.0011
0.000000 33 -12.2496 -12.2496 -12.2496 -12.2496 0.0011 0.0011
0.000000 34 12.4692 12.4691 12.4692 12.4691 -0.0004 -0.0004
0.000000 35 1.7572 1.7572 1.7572 1.7572 0.0017 0.0017
0.000000 36 -5.5996 -5.5996 -5.5996 -5.5996 0.0004 0.0004
0.000000 37 1.6755 1.6754 1.6755 1.6754 0.0006 0.0006
0.000000 38 1.0960 1.0959 1.0960 1.0959 -0.0001 -0.0001
0.000000 39 3.1240 3.1243 3.1240 3.1243 0.0002 0.0002
0.000000 40 -1.0554 -1.0554 -1.0554 -1.0554 -0.0003 -0.0003
0.000000 41 2.8720 2.8725 2.8720 2.8725 -0.0006 -0.0006
0.000000 42 -1.0554 -1.0553 -1.0554 -1.0553 -0.0003 -0.0003
0.000000 43 1.0982 1.0987 1.0982 1.0987 -0.0000 -0.0000
0.000000 44 -0.7439 -0.7440 -0.7439 -0.7440 -0.0000 -0.0000
0.000000 45 2.8720 2.8721 2.8720 2.8721 -0.0006 -0.0006
0.000000 46 -0.7439 -0.7438 -0.7439 -0.7438 -0.0000 -0.0000
0.000000 47 -1.7804 -1.7804 -1.7804 -1.7804 -0.0010 -0.0010
125.000000 0 2.0035 2.0034 2.0035 2.0035 -0.0004 -0.0004
125.000000 1 2.8859 2.8859 2.8859 2.8859 -0.0006 -0.0006
125.000000 2 4.0148 4.0148 4.0148 4.0148 -0.0002 -0.0002
125.000000 3 -1.9967 -1.9967 -1.9967 -1.9967 0.0003 0.0003
125.000000 4 4.8482 4.8482 4.8482 4.8482 -0.0005 -0.0005
125.000000 5 -1.8053 -1.8052 -1.8053 -1.8052 -0.0001 -0.0001
125.000000 6 -8.7657 -8.7657 -8.7657 -8.7657 -0.0002 -0.0002
125.000000 7 15.3990 15.3989 15.3990 15.3989 0.0002 0.0002
125.000000 8 -10.5808 -10.5808 -10.5808 -10.5808 -0.0010 -0.0010
125.000000 9 3.5521 3.5521 3.5521 3.5521 -0.0002 -0.0002
125.000000 10 -1.5369 -1.5370 -1.5369 -1.5370 -0.0004 -0.0004
125.000000 11 1.3409 1.3409 1.3409 1.3409 0.0004 0.0004
125.000000 12 10.9233 10.9233 10.9233 10.9233 -0.0006 -0.0006
125.000000 13 -11.3074 -11.3074 -11.3074 -11.3074 -0.0004 -0.0004
125.000000 14 8.4047 8.4047 8.4047 8.4047 0.0000 0.0000
125.000000 15 -0.5076 -0.5076 -0.5076 -0.5076 -0.0006 -0.0006
125.000000 16 0.3306 0.3305 0.3306 0.3305 0.0001 0.0001
125.000000 17 -1.1812 -1.1812 -1.1812 -1.1812 0.0000 0.0000
125.000000 18 -2.1747 -2.1747 -2.1747 -2.1747 -0.0001 -0.0001
125.000000 19 2.3983 2.3982 2.3983 2.3982 0.0002 0.0002
125.000000 20 -2.1575 -2.1575 -2.1575 -2.1575 0.0001 0.0001
125.000000 21 -2.7341 -2.7342 -2.7341 -2.7342 0.0006 0.0006
125.000000 22 2.2666 2.2667 2.2666 2.2667 -0.0003 -0.0003
125.000000 23 4.1236 4.1236 4.1236 4.1236 -0.0006 -0.0006
125.000000 24 0.5778 0.5778 0.5778 0.5778 0.0001 0.0001
125.000000 25 0.9474 0.9474 0.9474 0.9474 0.0001 0.0001
125.000000 26 -3.3114 -3.3114 -3.3114 -3.3114 0.0009 0.0009
125.000000 27 3.6770 3.6770 3.6770 3.6770 -0.0003 -0.0003
125.000000 28 5.9011 5.9011 5.9011 5.9011 0.0000 0.0000
125.000000 29 -8.5731 -8.5731 -8.5731 -8.5731 -0.0008 -0.0008
125.000000 30 -1.8854 -1.8854 -1.8854 -1.8854 0.0002 0.0002
125.000000 31 -5.8380 -5.8380 -5.8380 -5.8380 0.0012 0.0012
125.000000 32 2.2579 2.2579 2.2579 2.2579 0.0013 0.0013
125.000000 33 -2.5528 -2.5528 -2.5528 -2.5528 0.0000 0.0000
125.000000 34 -9.8155 -9.8155 -9.8155 -9.8155 0.0011 0.0011
125.000000 35 5.6287 5.6287 5.6287 5.6287 0.0004 0.0004
125.000000 36 -0.1168 -0.1169 -0.1168 -0.1169 0.0012 0.0012
125.000000 37 -6.4793 -6.4793 -6.4793 -6.4793 -0.0007 -0.0007
125.000000 38 1.8386 1.8386 1.8386 1.8386 -0.0004 -0.0004
125.000000 39 0.4263 0.4260 0.4263 0.4260 -0.0005 -0.0005
125.000000 40 3.5059 3.5060 3.5059 3.5060 -0.0004 -0.0004
125.000000 41 2.2365 2.2372 2.2365 2.2371 -0.0002 -0.0002
125.000000 42 3.5059 3.5059 3.5059 3.5059 -0.0004 -0.0004
125.000000 43 1.1881 1.1885 1.1881 1.1885 -0.0004 -0.0004
125.000000 44 -0.1669 -0.1667 -0.1669 -0.1667 -0.0001 -0.0001
125.000000 45 2.2365 2.2369 2.2365 2.2369 -0.0002 -0.0002
125.000000 46 -0.1669 -0.1672 -0.1669 -0.1672 -0.0001 -0.0001
125.000000 47 0.6316 0.6320 0.6316 0.6320 -0.0000 -0.0000
regtest/rt40/plumed.dat
+ 0
− 4
View file @ 0b9d23de
p2: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087
p3: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=0.2
p2n: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 NUMERICAL_DERIVATIVES
p3n: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 NUMERICAL_DERIVATIVES
PRINT ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f
DUMPDERIVATIVES ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=deriv FMT=%8.4f
DUMPDERIVATIVES ARG=p2.X,p2n.X,p2.Y,p2n.Y,p2.zzz,p2n.zzz STRIDE=25000 FILE=check1 FMT=%8.4f
DUMPDERIVATIVES ARG=p3.X,p3n.X,p3.Y,p3n.Y,p3.zzz,p3n.zzz STRIDE=25000 FILE=check2 FMT=%8.4f
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