Custom Search
---
> 9.6269172 5.7568099 -3.4605438 9.6139824 6.7206886 -2.9735424
===
===
b-an02 [~]$ less
/dev/shm/eb-ake/AmberTools/22.3/foss-2021b/AmberTools/test/leap/4PY5/4py5.rst7.dif
1786c1786
< 28.0540000 56.7150000 103.2280000 28.7684243 56.9001627 103.9175013
---
> 28.0540000 56.7150000 103.2280000 28.7684243 56.9001628 103.9175013
2104c2104
< 27.1390000 47.7520000 96.5910000 26.5697443 47.9714246 97.4942718
---
> 27.1390000 47.7520000 96.5910000 26.5697442 47.9714246 97.4942718
===
===
b-an02 [~]$ less
/dev/shm/eb-ake/AmberTools/22.3/foss-2021b/AmberTools/test/rism1d/spc-kh/spc.xvv.other.dif
43c43
< 5.9583872041744979E-1 -8.8128430347391506E-1
> 5.9583872486430189E-1 -8.8128603489919655E-1
46c46
< -1.6024920012659376E-17 -2.2662169277074149E-17 -2.8867934551721919E-1
> -6.6764939671316818E-18 -2.2308190428680561E-17 -2.8867934551721919E-1
47c47
< -8.1649069689310616E-1 1.3877787807814457E-16 2.8867924486401886E-1
> -8.1649069689310616E-1 1.8858618445887117E-16 2.8867924486401891E-1
48c48
< 8.1649069689310605E-1 -8.3266726846886741E-17 2.8867944617041941E-1
> 8.1649069689310605E-1 -7.1689658353483897E-17 2.8867944617041946E-1
### Maximum absolute error in matching lines = 1.73e-06 at line 43 field 2
### Maximum relative error in matching lines = 1.40e+00 at line 46 field 1
===
===
b-an02 [~]$ less
/dev/shm/eb-ake/AmberTools/22.3/foss-2021b/AmberTools/test/rism1d/spc-psen/spc-nacl-3.xvv.other.dif
43c43
< -4.1905578467660748E-1 -3.3751363012375157E-1 -3.8550148548325745E+2
3.6832158327033585E+2
> -4.1905577113508030E-1 -3.3751074873064968E-1 -3.8550153176998379E+2
3.6832158323394935E+2
46c46
< -3.2049840025318752E-17 -4.5324338554148299E-17 -2.8867934551721919E-1
> -3.4032498618328134E-17 -3.6957899699425022E-17 -2.8867934551721919E-1
47c47
< -8.1649069689310616E-1 1.3877787807814457E-16 2.8867924486401886E-1
> -8.1649069689310616E-1 1.3307503322761334E-16 2.8867924486401886E-1
48c48
< 8.1649069689310605E-1 -8.3266726846886741E-17 2.8867944617041941E-1
> 8.1649069689310605E-1 -7.1689658353483897E-17 2.8867944617041946E-1
### Maximum absolute error in matching lines = 2.88e-06 at line 43 field 2
### Maximum relative error in matching lines = 1.61e-01 at line 48 field 2
===
===
b-an02 [~]$ less
/dev/shm/eb-ake/AmberTools/22.3/foss-2021b/AmberTools/test/rism1d/spc-psen/spc-nacl-3.hvv_dT.dif
5c5
< 0. -3.28605373E-1 -3.21922818E-1 -3.24804674E-1 1.20333952E+1
1.43001896E+1 -3.19065841E+3 1.51993914E+1 1.29349395E+1
-2.11666297E+3 -3.18954034E+3
> 0. -3.28605374E-1 -3.21922836E-1 -3.24804667E-1 1.20333955E+1
1.43001895E+1 -3.19065832E+3 1.51993914E+1 1.29349395E+1
-2.11666297E+3 -3.18954035E+3
### Maximum absolute error in matching lines = 9.00e-05 at line 5 field 7
### Maximum relative error in matching lines = 2.82e-08 at line 5 field 7
===
===
b-an02 [~]$ less
/dev/shm/eb-ake/AmberTools/22.3/foss-2021b/AmberTools/test/rism1d/spc-hnc/spc-lj.xvv.other.dif
40c40
< 7.5884627263335869E-1 -7.1828043764385929E-1 -2.1313434309984263E+1
> 7.5884626161047142E-1 -7.1827101267830940E-1 -2.1313541873238488E+1
43c43
< -1.6024920012659376E-17 -2.2662169277074149E-17 -2.8867934551721919E-1
> -6.6764939671316818E-18 -2.2308190428680561E-17 -2.8867934551721919E-1
44c44
< -8.1649069689310616E-1 1.3877787807814457E-16 2.8867924486401886E-1
> -8.1649069689310616E-1 1.8858618445887117E-16 2.8867924486401891E-1
45c45
< 8.1649069689310605E-1 -8.3266726846886741E-17 2.8867944617041941E-1
> 8.1649069689310605E-1 -7.1689658353483897E-17 2.8867944617041946E-1
### Maximum absolute error in matching lines = 9.42e-06 at line 40 field 2
### Maximum relative error in matching lines = 1.40e+00 at line 43 field 1
===
===
b-an02 [~]$ less
/dev/shm/eb-ake/AmberTools/22.3/foss-2021b/AmberTools/test/rism1d/tip3p-kh/tip3p.xvv.other.dif
43c43
< 5.2776853985820626E-1 -9.7344109315341076E-1
> 5.2776854292553022E-1 -9.7343707206152097E-1
46c46
< 1.5934922268881836E-17 -4.7431921529578561E-17 -2.9294097635797300E-1
> -3.1448990624440816E-17 -4.2183633576305053E-34 -2.9294097635797300E-1
47c47
< -7.5695057706448032E-1 1.3877787807814449E-16 2.9294097752160336E-1
> -7.5695057706448055E-1 -1.7818458423576312E-32 2.9294097752160347E-1
48c48
< 7.5695057706448021E-1 -5.5511151231257809E-17 2.9294097519434281E-1
> 7.5695057706448043E-1 -5.7118216899167722E-34 2.9294097519434270E-1
### Maximum absolute error in matching lines = 4.02e-06 at line 43 field 2
### Maximum relative error in matching lines = 9.72e+16 at line 48 field 2
===
===
b-an02 [~]$ less
/dev/shm/eb-ake/AmberTools/22.3/foss-2021b/AmberTools/test/kmmd/kmmd_sander/mdout.dif
919,920c919,920
< EELEC = 90.37 EHBOND = 0. RESTRAINT = 0.07
< EAMBER (non-restraint) = 124.64
---
> EELEC = 90.37 EHBOND = 0. RESTRAINT = 0.09
> EAMBER (non-restraint) = 124.61
===
===
b-an02 [~]$ less
/dev/shm/eb-ake/AmberTools/22.3/foss-2021b/AmberTools/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue/test_statistics.out.dif
6c6
< 3 7 4.63 1.13 12.69 0.81
17.32 1.91 -3.33 0.41 -3.26 0.40
-6.59 0.47 8.88 1.61 -7.44 2.08 1.44
1.72 10.19 1.05 1.99 2.96 12.18
2.74 -4.34 1.06 -3.17 1.62 -7.50 1.08
0.02 0.01 0. 0. 0.02 0.01
-4.31 1.07 -3.17 1.62 -7.48 1.08 5.87
0.39 -1.17 1.35 4.70 1.72 -3.19
0.70 -0.59 0.74 -3.78 0.65 -3.17 0.71
-0.59 0.74 -3.76 0.66 7.01 0.62
1.41 2.29 8.42 2.49
> 3 7 4.63 1.13 12.69 0.81
17.32 1.91 -3.33 0.41 -3.26 0.40
-6.59 0.47 8.88 1.61 -7.44 2.08 1.44
1.72 10.19 1.05 1.99 2.96 12.18
2.74 -4.34 1.06 -3.17 1.62 -7.50 1.08
0.02 0.01 0. 0. 0.02 0.01
-4.31 1.07 -3.17 1.62 -7.48 1.08 5.87
0.39 -1.17 1.35 4.70 1.72 -3.19
0.70 -0.59 0.74 -3.78 0.65 -3.17 0.71
-0.59 0.74 -3.76 0.66 7.01 0.62
1.40 2.29 8.42 2.49
### Maximum absolute error in matching lines = 1.00e-02 at line 6 field 65
### Maximum relative error in matching lines = 7.14e-03 at line 6 field 65
===
===
b-an02 [~]$ less
/dev/shm/eb-ake/AmberTools/22.3/foss-2021b/test/pgm_512wat/nve.out.dif
189c189
< Etot = 0.0156 EKtot = 3.2681 EPtot =
3.2825
> Etot = 0.0191 EKtot = 3.2681 EPtot =
3.2825
### Maximum absolute error in matching lines = 3.50e-03 at line 189 field 3
### Maximum relative error in matching lines = 2.24e-01 at line 189 field 3
===
===
test/sebomd/AM1-d-PhoT/nucleoside/min.out.save and md.out.save probably
needs to be updated for the output of AmberTools 22
b-an02 [~]$ less
/dev/shm/eb-ake/AmberTools/22.3/foss-2021b/test/sebomd/AM1-d-PhoT/nucleoside/min.out.dif
79c79
< ERROR: NO PARAMETER FOR ATOM 31 (ATOMIC NUMBER = 15)
> ODD NUMBER OF ELECTRONS IS NOT ALLOWED FOR A CLOSED-SHELL CALCULATION
===
--
Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake.hpc2n.umu.se Mobile: +46 70 7716134 Fax: +46 90-580 14
WWW: http://www.hpc2n.umu.se
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Received on Fri Aug 26 2022 - 06:00:10 PDT