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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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/amber14/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 - 03:30:02 PDT
