Thanks for the quick reply, Ross. I understand, no apologies needed :).
Now I can at least be quite sure that nothing is wrong with my build.
On 09/05/2014 01:50 PM, Ross Walker wrote:
> 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 - 05:30:02 PDT
