Hi Jan-Philip,
Yes the test suite needs an overhaul. Especially since tests were included
that rely on random number streams that can differ between GPU models. I
have been meaning to rework the GPU test suite since prior to the AMBER 14
release but have not had a suitable amount of uninterrupted time to get
this done. My apologies.
All the best
Ross
On 9/5/14, 3:18 AM, "Jan-Philip Gehrcke" <jgehrcke.googlemail.com> wrote:
>Hello!
>
>I have built Amber 14 with all patches available to date, using CUDA
>5.0.35. The Amber 14 CUDA serial test suite (make test.cuda) shows much
>more failed comparisons than I have observed with the Amber 12 test
>suite. I want to share this observation and make sure that my setup is
>fine.
>
>Amber 14's make test.cuda, GTX Titan:
>89 file comparisons passed
>36 file comparisons failed
>
>Amber 12's make test.cuda, same GPU and build environment:
>92 file comparisons passed
>5 file comparisons failed
>
>The deviations in case of Amber 14 are all small (I have included the
>contents of logs/test_amber_cuda/*.diff below). I know that small
>deviations are to be expected. But when one third of the test suite is
>"failing" then either something is wrong with the setup or the tests
>should maybe be changed to be less strict, or maybe "failing" is just
>not the right term. Otherwise a dangerous "failing tests do not matter"
>philosophy might evolve among users. What do you think?
>
>
>Regards,
>
>Jan-Philip
>
>
>possible FAILURE: check irest1_ntt2_igb1_ntc2.out.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/gb_ala3
>200c200
>< Etot = 0.7325 EKtot = 2.5349 EPtot =
> 2.0741
> > Etot = 0.7326 EKtot = 2.5349 EPtot =
> 2.0741
>### Maximum absolute error in matching lines = 1.00e-04 at line 200 field
>3
>### Maximum relative error in matching lines = 1.37e-04 at line 200 field
>3
>---------------------------------------
>possible FAILURE: check mdout.dhfr_charmm_min.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/chamber/dhfr
>138c138
>< 14 -5.3091E+3 6.7607E-1 5.7139 CG 584
> > 14 -5.3091E+3 6.7615E-1 5.7144 CG 584
>144c144
>< 15 -5.2831E+3 5.0493 7.5151E+1 NE1 450
> > 15 -5.2831E+3 5.0501 7.5168E+1 NE1 450
>156c156
>< 17 -5.3221E+3 8.6236E-1 8.9330 CE2 452
> > 17 -5.3221E+3 8.6227E-1 8.9321 CE2 452
>174c174
>< 20 -5.3260E+3 1.1071 1.1526E+1 NH1 2457
> > 20 -5.3260E+3 1.1072 1.1528E+1 NH1 2457
>182c182
>< 20 -5.3260E+3 1.1071 1.1526E+1 NH1 2457
> > 20 -5.3260E+3 1.1072 1.1528E+1 NH1 2457
>### Maximum absolute error in matching lines = 2.00e-03 at line 174 field
>4
>### Maximum relative error in matching lines = 1.74e-04 at line 174 field
>4
>---------------------------------------
>possible FAILURE: check mdout.dhfr_charmm_min.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/chamber/dhfr_cmap
>144c144
>< 15 -5.3903E+3 3.8618 1.1186E+2 CA 615
> > 15 -5.3903E+3 3.8623 1.1188E+2 CA 615
>156c156
>< 17 -5.4173E+3 1.9547 4.8088E+1 C 623
> > 17 -5.4173E+3 1.9545 4.8113E+1 C 623
>162c162
>< 18 -5.4192E+3 1.1394 2.1406E+1 C 623
> > 18 -5.4192E+3 1.1394 2.1414E+1 C 623
>168c168
>< 19 -5.4247E+3 9.0483E-1 2.1673E+1 CA 615
> > 19 -5.4247E+3 9.0472E-1 2.1664E+1 CA 615
>174c174
>< 20 -5.4262E+3 1.3556 3.9936E+1 CA 615
> > 20 -5.4262E+3 1.3559 3.9948E+1 CA 615
>182c182
>< 20 -5.4262E+3 1.3556 3.9936E+1 CA 615
> > 20 -5.4262E+3 1.3559 3.9948E+1 CA 615
>### Maximum absolute error in matching lines = 8.00e-03 at line 162 field
>4
>### Maximum relative error in matching lines = 3.74e-04 at line 162 field
>4
>---------------------------------------
>possible FAILURE: check nucleosome_min.out.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/nucleosome
>104c104
>< 10 -1.0348E+5 1.0154 3.7357E+1 CG 18955
> > 10 -1.0348E+5 1.0154 3.7356E+1 CG 18955
>111c111
>< 10 -1.0348E+5 1.0154 3.7357E+1 CG 18955
> > 10 -1.0348E+5 1.0154 3.7356E+1 CG 18955
>### Maximum absolute error in matching lines = 1.00e-03 at line 104 field
>4
>### Maximum relative error in matching lines = 2.68e-05 at line 104 field
>4
>---------------------------------------
>possible FAILURE: check nucleosome_md1_ntt1.out.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/nucleosome
>264c264
>< Etot = 4.9734 EKtot = 96.8899 EPtot =
> 100.6862
> > Etot = 4.9733 EKtot = 96.8900 EPtot =
> 100.6861
>### Maximum absolute error in matching lines = 1.00e-04 at line 264 field
>3
>### Maximum relative error in matching lines = 2.01e-05 at line 264 field
>3
>---------------------------------------
>possible FAILURE: check nucleosome_md2_ntt0.out.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/nucleosome
>261c261
>< Etot = 3.4250 EKtot = 62.6282 EPtot =
> 65.3240
> > Etot = 3.4248 EKtot = 62.6285 EPtot =
> 65.3240
>### Maximum absolute error in matching lines = 2.00e-04 at line 261 field
>3
>### Maximum relative error in matching lines = 5.84e-05 at line 261 field
>3
>---------------------------------------
>possible FAILURE: check FactorIX_NVE.out.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/FactorIX_NVE
>212c212
>< Etot = 3.0639 EKtot = 153.4602 EPtot =
> 155.0059
> > Etot = 3.0650 EKtot = 153.4598 EPtot =
> 155.0060
>### Maximum absolute error in matching lines = 1.10e-03 at line 212 field
>3
>### Maximum relative error in matching lines = 3.59e-04 at line 212 field
>3
>---------------------------------------
>possible FAILURE: check mdout.pure_wat_oct_npt_ntt1.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/4096wat_oct
>174c174
>< NSTEP = 11 TIME(PS) = 0.011 TEMP(K) = 174.25 PRESS
>= 5437.8
> > NSTEP = 11 TIME(PS) = 0.011 TEMP(K) = 174.25 PRESS
>= 5437.9
>### Maximum absolute error in matching lines = 1.00e-01 at line 174 field
>12
>### Maximum relative error in matching lines = 1.84e-05 at line 174 field
>12
>---------------------------------------
>possible FAILURE: check jac.out.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/jac
>112c112
>< Etot = 0.2315 EKtot = 47.0782 EPtot =
> 47.0437
> > Etot = 0.2320 EKtot = 47.0781 EPtot =
> 47.0431
>115c115
>< EELEC = 14.4373 EHBOND = 0. RESTRAINT = 0.
> > EELEC = 14.4366 EHBOND = 0. RESTRAINT = 0.
>### Maximum absolute error in matching lines = 7.00e-04 at line 115 field
>3
>### Maximum relative error in matching lines = 2.16e-03 at line 112 field
>3
>---------------------------------------
>possible FAILURE: check mdout.dhfr.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/dhfr
>206c206
>< Etot = 0.1630 EKtot = 54.6594 EPtot =
> 54.6896
> > Etot = 0.1629 EKtot = 54.6593 EPtot =
> 54.6895
>### Maximum absolute error in matching lines = 1.00e-04 at line 206 field
>3
>### Maximum relative error in matching lines = 6.14e-04 at line 206 field
>3
>---------------------------------------
>possible FAILURE: check mdout.dhfr.ntr1.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/dhfr
>267c267
>< Etot = 0.2220 EKtot = 63.7687 EPtot =
> 63.8465
> > Etot = 0.2221 EKtot = 63.7687 EPtot =
> 63.8464
>### Maximum absolute error in matching lines = 1.00e-04 at line 267 field
>3
>### Maximum relative error in matching lines = 4.50e-04 at line 267 field
>3
>---------------------------------------
>possible FAILURE: check mdout.dhfr.ntb2_ntt1.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/dhfr
>256c256
>< Etot = 3.9341 EKtot = 138.4932 EPtot =
> 141.0385
> > Etot = 3.9339 EKtot = 138.4931 EPtot =
> 141.0382
>### Maximum absolute error in matching lines = 2.00e-04 at line 256 field
>3
>### Maximum relative error in matching lines = 5.08e-05 at line 256 field
>3
>---------------------------------------
>possible FAILURE: check mdout.dhfr.ntb2_ntt1_ntr1.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/dhfr
>317c317
>< Etot = 3.8154 EKtot = 142.6411 EPtot =
> 145.2393
> > Etot = 3.8155 EKtot = 142.6411 EPtot =
> 145.2393
>322c322
>< EKCMT = 28.8355 VIRIAL = 561.0684 VOLUME =
> 4.4280
> > EKCMT = 28.8355 VIRIAL = 561.0679 VOLUME =
> 4.4279
>### Maximum absolute error in matching lines = 1.00e-04 at line 317 field
>3
>### Maximum relative error in matching lines = 2.62e-05 at line 317 field
>3
>---------------------------------------
>possible FAILURE: check mdout.dhfr_charmm_pbc_md_NPT.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/chamber/dhfr_cmap_pbc
>149c149
>< NSTEP = 7 TIME(PS) = 0.014 TEMP(K) = 162.32 PRESS
>= 1201.0
> > NSTEP = 7 TIME(PS) = 0.014 TEMP(K) = 162.32 PRESS
>= 1200.9
>155c155
>< EKCMT = 13800.9595 VIRIAL = -2137.4284 VOLUME =
>614669.0035
> > EKCMT = 13800.9595 VIRIAL = -2137.4047 VOLUME =
>614669.0029
>282c282
>< EKCMT = 12086.7019 VIRIAL = 2017.6897 VOLUME =
>615134.8519
> > EKCMT = 12086.7019 VIRIAL = 2017.7112 VOLUME =
>615134.8510
>### Maximum absolute error in matching lines = 1.00e-01 at line 149 field
>12
>### Maximum relative error in matching lines = 8.33e-05 at line 149 field
>12
>---------------------------------------
>possible FAILURE: check mdout.pme.amd1.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/amd/dhfr_pme
>102c102
>< EAMD_BOOST = 1138.8033
> > EAMD_BOOST = 1138.7910
>109c109
>< EAMD_BOOST = 317.0517
> > EAMD_BOOST = 317.0463
>116c116
>< EAMD_BOOST = 14.5355
> > EAMD_BOOST = 14.5349
>137c137
>< EAMD_BOOST = 152.9162
> > EAMD_BOOST = 152.9141
>179c179
>< EAMD_BOOST = 296.5471
> > EAMD_BOOST = 296.5426
>186c186
>< EAMD_BOOST = 106.3169
> > EAMD_BOOST = 106.3143
>193c193
>< EAMD_BOOST = 39.5313
> > EAMD_BOOST = 39.5308
>249c249
>< EAMD_BOOST = 219.3062
> > EAMD_BOOST = 219.3034
>256c256
>< EAMD_BOOST = 130.7283
> > EAMD_BOOST = 130.7267
>268c268
>< Etot = 14.0461 EKtot = 503.3087 EPtot =
> 505.4015
> > Etot = 14.0459 EKtot = 503.3073 EPtot =
> 505.3999
>### Maximum absolute error in matching lines = 1.23e-02 at line 102 field
>3
>### Maximum relative error in matching lines = 4.13e-05 at line 116 field
>3
>---------------------------------------
>possible FAILURE: check mdout.pme.amd2.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/amd/dhfr_pme
>268c268
>< Etot = 3.8209 EKtot = 124.8035 EPtot =
> 127.2864
> > Etot = 3.8208 EKtot = 124.8034 EPtot =
> 127.2863
>### Maximum absolute error in matching lines = 1.00e-04 at line 268 field
>3
>### Maximum relative error in matching lines = 2.62e-05 at line 268 field
>3
>---------------------------------------
>possible FAILURE: check mdout.pme.amd3.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/amd/dhfr_pme
>102c102
>< EAMD_BOOST = 1141.2716
> > EAMD_BOOST = 1141.2588
>109c109
>< EAMD_BOOST = 311.0206
> > EAMD_BOOST = 311.0149
>116c116
>< EAMD_BOOST = 12.6176
> > EAMD_BOOST = 12.6172
>137c137
>< EAMD_BOOST = 153.5698
> > EAMD_BOOST = 153.5681
>144c144
>< EAMD_BOOST = 84.2325
> > EAMD_BOOST = 84.2315
>179c179
>< EAMD_BOOST = 281.2622
> > EAMD_BOOST = 281.2574
>186c186
>< EAMD_BOOST = 97.7034
> > EAMD_BOOST = 97.7010
>221c221
>< EAMD_BOOST = 158.1717
> > EAMD_BOOST = 158.1701
>228c228
>< EAMD_BOOST = 119.2031
> > EAMD_BOOST = 119.2018
>249c249
>< EAMD_BOOST = 209.4003
> > EAMD_BOOST = 209.3976
>256c256
>< EAMD_BOOST = 121.9235
> > EAMD_BOOST = 121.9207
>268c268
>< Etot = 14.2170 EKtot = 500.6290 EPtot =
> 502.6070
> > Etot = 14.2172 EKtot = 500.6274 EPtot =
> 502.6056
>### Maximum absolute error in matching lines = 1.28e-02 at line 102 field
>3
>### Maximum relative error in matching lines = 3.17e-05 at line 116 field
>3
>---------------------------------------
>possible FAILURE: check mdout.ips.amd1.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/amd/gact_ips
>268c268
>< Etot = 0.2869 EKtot = 113.9217 EPtot =
> 113.9784
> > Etot = 0.2875 EKtot = 113.9215 EPtot =
> 113.9784
>273c273
>< EKCMT = 31.7646 VIRIAL = 314.2225 VOLUME =
> 0.2384
> > EKCMT = 31.7646 VIRIAL = 314.2225 VOLUME =
> 0.2383
>### Maximum absolute error in matching lines = 6.00e-04 at line 268 field
>3
>### Maximum relative error in matching lines = 2.09e-03 at line 268 field
>3
>---------------------------------------
>possible FAILURE: check mdout.ips.amd2.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/amd/gact_ips
>268c268
>< Etot = 0.4135 EKtot = 120.4328 EPtot =
> 120.4319
> > Etot = 0.4131 EKtot = 120.4327 EPtot =
> 120.4319
>### Maximum absolute error in matching lines = 4.00e-04 at line 268 field
>3
>### Maximum relative error in matching lines = 9.68e-04 at line 268 field
>3
>---------------------------------------
>possible FAILURE: check mdout.ips.amd3.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/amd/gact_ips
>268c268
>< Etot = 0.4135 EKtot = 120.4328 EPtot =
> 120.4319
> > Etot = 0.4131 EKtot = 120.4327 EPtot =
> 120.4319
>### Maximum absolute error in matching lines = 4.00e-04 at line 268 field
>3
>### Maximum relative error in matching lines = 9.68e-04 at line 268 field
>3
>---------------------------------------
>possible FAILURE: check mdout.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/nmropt/pme/distance
>314c314
>< Etot = 0.9690 EKtot = 152.3161 EPtot =
> 152.9847
> > Etot = 0.9686 EKtot = 152.3162 EPtot =
> 152.9846
>### Maximum absolute error in matching lines = 4.00e-04 at line 314 field
>3
>### Maximum relative error in matching lines = 4.13e-04 at line 314 field
>3
>---------------------------------------
>possible FAILURE: check mdout.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/cnstph/explicit
>182c182
>< EKCMT = 1509.6850 VIRIAL = 1501.9302 VOLUME =
>51232.0895
> > EKCMT = 1509.6849 VIRIAL = 1501.9146 VOLUME =
>51232.0895
>246c246
>< EKCMT = 1557.3491 VIRIAL = 1724.7151 VOLUME =
>51241.1726
> > EKCMT = 1557.3482 VIRIAL = 1724.7483 VOLUME =
>51241.1731
>252c252
>< BOND = 4.6294 ANGLE = 5.9762 DIHED =
> 12.9694
> > BOND = 4.6294 ANGLE = 5.9761 DIHED =
> 12.9694
>269c269
>< Etot = 43.0419 EKtot = 45.7325 EPtot =
> 36.3666
> > Etot = 43.0416 EKtot = 45.7317 EPtot =
> 36.3660
>273c273
>< EKCMT = 29.8097 VIRIAL = 231.7232 VOLUME =
> 13.3442
> > EKCMT = 29.8093 VIRIAL = 231.7235 VOLUME =
> 13.3442
>### Maximum absolute error in matching lines = 3.32e-02 at line 246 field
>6
>### Maximum relative error in matching lines = 1.92e-05 at line 246 field
>6
>---------------------------------------
>possible FAILURE: check mdout.tip4pew_box_nvt.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/tip4pew
>276c276
>< BOND = 1.8635 ANGLE = 2.8360 DIHED =
> 10.3745
> > BOND = 1.8635 ANGLE = 2.8361 DIHED =
> 10.3745
>337c337
>< Etot = 18.5957 EKtot = 228.2833 EPtot =
> 230.9680
> > Etot = 18.5960 EKtot = 228.2833 EPtot =
> 230.9682
>### Maximum absolute error in matching lines = 3.00e-04 at line 337 field
>3
>### Maximum relative error in matching lines = 3.53e-05 at line 276 field
>6
>---------------------------------------
>possible FAILURE: check mdout.tip4pew_oct_npt.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/tip4pew
>120c120
>< NSTEP = 4 TIME(PS) = 0.008 TEMP(K) = 166.65 PRESS
>= -1760.7
> > NSTEP = 4 TIME(PS) = 0.008 TEMP(K) = 166.66 PRESS
>= -1760.7
>248c248
>< NSTEP = 20 TIME(PS) = 0.040 TEMP(K) = 250.88 PRESS
>= -3394.7
> > NSTEP = 20 TIME(PS) = 0.040 TEMP(K) = 250.88 PRESS
>= -3394.6
>368c368
>< NSTEP = 35 TIME(PS) = 0.070 TEMP(K) = 270.75 PRESS
>= -2615.5
> > NSTEP = 35 TIME(PS) = 0.070 TEMP(K) = 270.75 PRESS
>= -2615.4
>427c427
>< Etot = 22.6527 EKtot = 237.9051 EPtot =
> 252.9641
> > Etot = 22.6530 EKtot = 237.9051 EPtot =
> 252.9642
>### Maximum absolute error in matching lines = 1.00e-01 at line 248 field
>12
>### Maximum relative error in matching lines = 6.00e-05 at line 120 field
>9
>---------------------------------------
>possible FAILURE: check mdout_nve_lipid14.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/lipid_npt_tests
>209c209
>< Etot = 2.7147 EKtot = 53.3667 EPtot =
> 55.5280
> > Etot = 2.7148 EKtot = 53.3669 EPtot =
> 55.5280
>211c211
>< 1-4 NB = 5.8836 1-4 EEL = 5.1747 VDWAALS =
> 24.8058
> > 1-4 NB = 5.8836 1-4 EEL = 5.1748 VDWAALS =
> 24.8058
>### Maximum absolute error in matching lines = 1.00e-04 at line 211 field
>8
>### Maximum relative error in matching lines = 3.68e-05 at line 209 field
>3
>---------------------------------------
>possible FAILURE: check mdout_nvt_lipid14.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/lipid_npt_tests
>212c212
>< Etot = 2.6996 EKtot = 53.3850 EPtot =
> 55.5136
> > Etot = 2.6997 EKtot = 53.3852 EPtot =
> 55.5139
>### Maximum absolute error in matching lines = 1.00e-04 at line 212 field
>3
>### Maximum relative error in matching lines = 3.70e-05 at line 212 field
>3
>---------------------------------------
>possible FAILURE: check mdout_npt_isotropic_lipid14.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/lipid_npt_tests
>257c257
>< Etot = 2.6979 EKtot = 53.3415 EPtot =
> 55.4541
> > Etot = 2.6981 EKtot = 53.3412 EPtot =
> 55.4541
>### Maximum absolute error in matching lines = 2.00e-04 at line 257 field
>3
>### Maximum relative error in matching lines = 7.41e-05 at line 257 field
>3
>---------------------------------------
>possible FAILURE: check mdout_npt_anisotropic_lipid14.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/lipid_npt_tests
>257c257
>< Etot = 2.6989 EKtot = 53.3432 EPtot =
> 55.4611
> > Etot = 2.6991 EKtot = 53.3428 EPtot =
> 55.4612
>### Maximum absolute error in matching lines = 2.00e-04 at line 257 field
>3
>### Maximum relative error in matching lines = 7.41e-05 at line 257 field
>3
>---------------------------------------
>possible FAILURE: check mdout_npt_semiisotropic_lipid14.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/lipid_npt_tests
>105c105
>< SURFTEN =
> -8.0616
> > SURFTEN =
> -8.0615
>282c282
>< Etot = 2.6983 EKtot = 53.3313 EPtot =
> 55.4426
> > Etot = 2.6984 EKtot = 53.3308 EPtot =
> 55.4424
>### Maximum absolute error in matching lines = 1.00e-04 at line 105 field
>3
>### Maximum relative error in matching lines = 3.71e-05 at line 282 field
>3
>---------------------------------------
>possible FAILURE: check mdout.vrand.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/4096wat
>154c154
>< EELEC = 8.0085 EHBOND = 0. RESTRAINT = 0.
> > EELEC = 8.0084 EHBOND = 0. RESTRAINT = 0.
>227c227
>< Etot = 1.4232 EKtot = 12.7517 EPtot =
> 13.9529
> > Etot = 1.4235 EKtot = 12.7517 EPtot =
> 13.9529
>### Maximum absolute error in matching lines = 3.00e-04 at line 227 field
>3
>### Maximum relative error in matching lines = 2.11e-04 at line 227 field
>3
>---------------------------------------
>possible FAILURE: check mdout.ips_ntt3.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/ips
>260c260
>< Etot = 18.1462 EKtot = 58.9989 EPtot =
> 52.5810
> > Etot = 18.1460 EKtot = 58.9987 EPtot =
> 52.5810
>### Maximum absolute error in matching lines = 2.00e-04 at line 260 field
>3
>### Maximum relative error in matching lines = 1.10e-05 at line 260 field
>3
>---------------------------------------
>possible FAILURE: check mdout.ntp1.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/npt_ntr_ntt3_oct
>276c276
>< NSTEP = 20 TIME(PS) = 50.020 TEMP(K) = 291.71 PRESS
>= -1301.7
> > NSTEP = 20 TIME(PS) = 50.020 TEMP(K) = 291.71 PRESS
>= -1301.6
>### Maximum absolute error in matching lines = 1.00e-01 at line 276 field
>12
>### Maximum relative error in matching lines = 7.68e-05 at line 276 field
>12
>---------------------------------------
>possible FAILURE: check mdout.dhfr_charmm_pbc_noshake_min.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/chamber/dhfr_pbc
>124c124
>< 9 -2.2699E+5 6.9839E-1 1.4230E+1 H2 44663
> > 9 -2.2699E+5 6.9900E-1 1.4227E+1 H2 44663
>125c125
>< BOND = 8177.1069 ANGLE = 4854.3054 DIHED =
>739.9346
> > BOND = 8176.9564 ANGLE = 4854.1996 DIHED =
>739.9340
>126c126
>< UB = 29.6717 IMP = 12.7262 CMAP =
>0.
> > UB = 29.6717 IMP = 12.7255 CMAP =
>0.
>130c130
>< 10 -2.2704E+5 6.3136E-1 1.3150E+1 H2 44663
> > 10 -2.2704E+5 6.3187E-1 1.3145E+1 H2 44663
>131c131
>< BOND = 8139.6574 ANGLE = 4829.7374 DIHED =
>739.3609
> > BOND = 8139.4380 ANGLE = 4829.5950 DIHED =
>739.3596
>132c132
>< UB = 29.6904 IMP = 12.4216 CMAP =
>0.
> > UB = 29.6905 IMP = 12.4211 CMAP =
>0.
>138c138
>< 10 -2.2704E+5 6.3136E-1 1.3150E+1 H2 44663
> > 10 -2.2704E+5 6.3187E-1 1.3145E+1 H2 44663
>139c139
>< BOND = 8139.6574 ANGLE = 4829.7374 DIHED =
>739.3609
> > BOND = 8139.4380 ANGLE = 4829.5950 DIHED =
>739.3596
>140c140
>< UB = 29.6904 IMP = 12.4216 CMAP =
>0.
> > UB = 29.6905 IMP = 12.4211 CMAP =
>0.
>### Maximum absolute error in matching lines = 2.19e-01 at line 131 field
>3
>### Maximum relative error in matching lines = 8.73e-04 at line 124 field
>3
>---------------------------------------
>possible FAILURE: check mdout.cellulose_nvt_256_128_128.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/cellulose
>153c153
>< Etot = 41.2715 EKtot = 2721.5681 EPtot =
>2754.7798
> > Etot = 41.2751 EKtot = 2721.5657 EPtot =
> 2754.7803
>### Maximum absolute error in matching lines = 3.60e-03 at line 153 field
>3
>### Maximum relative error in matching lines = 8.72e-05 at line 153 field
>3
>---------------------------------------
>possible FAILURE: check mdout.cellulose_nvt.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/cellulose
>213c213
>< Etot = 5.8676 EKtot = 273.2192 EPtot =
> 276.4315
> > Etot = 5.8692 EKtot = 273.2212 EPtot =
> 276.4309
>### Maximum absolute error in matching lines = 1.60e-03 at line 213 field
>3
>### Maximum relative error in matching lines = 2.73e-04 at line 213 field
>3
>---------------------------------------
>possible FAILURE: check mdout.cellulose_npt.dif
>/projects/bioinfp_apps/amber14_at14_centos58_intel1213_openmpi182_cuda5/am
>ber14/test/cuda/cellulose
>258c258
>< Etot = 8.8960 EKtot = 253.4678 EPtot =
> 252.3390
> > Etot = 8.9029 EKtot = 253.4677 EPtot =
> 252.3347
>260c260
>< 1-4 NB = 18.6156 1-4 EEL = 74.8487 VDWAALS =
> 411.6197
> > 1-4 NB = 18.6156 1-4 EEL = 74.8486 VDWAALS =
> 411.6130
>### Maximum absolute error in matching lines = 6.90e-03 at line 258 field
>3
>### Maximum relative error in matching lines = 7.76e-04 at line 258 field
>3
>---------------------------------------
>
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Received on Fri Sep 05 2014 - 05:00:02 PDT
