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output.txt
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OpenMM version: 6.3.0.dev-Unknown
Available platforms:
0 Reference
1 CPU
2 CUDA
3 OpenCL
platform precision potential error force mag rms error
RUN0 (277543 atoms)
Reference double -855946.961148 kcal/mol 0.000000 kcal/mol 247.645899 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single -855947.034064 kcal/mol -0.072916 kcal/mol 247.645849 kcal/mol/nm 0.000609 kcal/mol/nm
WARNING: Potential energy error (-0.072916 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
CUDA single -855946.484216 kcal/mol 0.476932 kcal/mol 247.645881 kcal/mol/nm 0.000633 kcal/mol/nm
WARNING: Potential energy error (0.476932 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
CUDA double -855946.901721 kcal/mol 0.059426 kcal/mol 247.645903 kcal/mol/nm 0.000081 kcal/mol/nm
OpenCL single -855946.467142 kcal/mol 0.494006 kcal/mol 247.645883 kcal/mol/nm 0.000631 kcal/mol/nm
WARNING: Potential energy error (0.494006 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
OpenCL double -855946.902273 kcal/mol 0.058874 kcal/mol 247.645902 kcal/mol/nm 0.000081 kcal/mol/nm
Breakdown of discrepancies by Force component:
HarmonicBondForce
platform precision potential error force mag rms error
Reference double 3658.329432 kcal/mol 0.000000 kcal/mol 62.657270 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 3658.329432 kcal/mol 0.000000 kcal/mol 62.657270 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 3658.328949 kcal/mol -0.000484 kcal/mol 62.657269 kcal/mol/nm 0.000134 kcal/mol/nm
CUDA double 3658.329991 kcal/mol 0.000559 kcal/mol 62.657271 kcal/mol/nm 0.000078 kcal/mol/nm
OpenCL single 3658.328949 kcal/mol -0.000484 kcal/mol 62.657269 kcal/mol/nm 0.000134 kcal/mol/nm
OpenCL double 3658.329991 kcal/mol 0.000559 kcal/mol 62.657271 kcal/mol/nm 0.000078 kcal/mol/nm
HarmonicAngleForce
platform precision potential error force mag rms error
Reference double 10291.030686 kcal/mol 0.000000 kcal/mol 51.904958 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 10291.030686 kcal/mol 0.000000 kcal/mol 51.904958 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 10291.032594 kcal/mol 0.001908 kcal/mol 51.904964 kcal/mol/nm 0.000050 kcal/mol/nm
CUDA double 10291.032097 kcal/mol 0.001410 kcal/mol 51.904961 kcal/mol/nm 0.000022 kcal/mol/nm
OpenCL single 10291.032594 kcal/mol 0.001908 kcal/mol 51.904964 kcal/mol/nm 0.000050 kcal/mol/nm
OpenCL double 10291.032097 kcal/mol 0.001410 kcal/mol 51.904961 kcal/mol/nm 0.000022 kcal/mol/nm
PeriodicTorsionForce
platform precision potential error force mag rms error
Reference double 13717.967041 kcal/mol 0.000000 kcal/mol 16.901950 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 13717.967041 kcal/mol 0.000000 kcal/mol 16.901950 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 13717.966492 kcal/mol -0.000549 kcal/mol 16.901947 kcal/mol/nm 0.000022 kcal/mol/nm
CUDA double 13717.967088 kcal/mol 0.000047 kcal/mol 16.901950 kcal/mol/nm 0.000005 kcal/mol/nm
OpenCL single 13717.969299 kcal/mol 0.002258 kcal/mol 16.901949 kcal/mol/nm 0.000022 kcal/mol/nm
OpenCL double 13717.966570 kcal/mol -0.000471 kcal/mol 16.901947 kcal/mol/nm 0.000009 kcal/mol/nm
NonbondedForce (direct)
platform precision potential error force mag rms error
Reference double 3651715.454260 kcal/mol 0.000000 kcal/mol 234.841947 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 3651715.382051 kcal/mol -0.072209 kcal/mol 234.841895 kcal/mol/nm 0.000454 kcal/mol/nm
CUDA single 3651715.929883 kcal/mol 0.475623 kcal/mol 234.841928 kcal/mol/nm 0.000461 kcal/mol/nm
CUDA double 3651715.511567 kcal/mol 0.057306 kcal/mol 234.841950 kcal/mol/nm 0.000023 kcal/mol/nm
OpenCL single 3651715.946674 kcal/mol 0.492413 kcal/mol 234.841930 kcal/mol/nm 0.000461 kcal/mol/nm
OpenCL double 3651715.511567 kcal/mol 0.057306 kcal/mol 234.841950 kcal/mol/nm 0.000023 kcal/mol/nm
NonbondedForce (reciprocal)
platform precision potential error force mag rms error
Reference double -4535329.742568 kcal/mol 0.000000 kcal/mol 10.182856 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single -4535329.743275 kcal/mol -0.000707 kcal/mol 10.182855 kcal/mol/nm 0.000405 kcal/mol/nm
CUDA single -4535329.742709 kcal/mol -0.000141 kcal/mol 10.182857 kcal/mol/nm 0.000409 kcal/mol/nm
CUDA double -4535329.742464 kcal/mol 0.000103 kcal/mol 10.182857 kcal/mol/nm 0.000009 kcal/mol/nm
OpenCL single -4535329.744844 kcal/mol -0.002276 kcal/mol 10.182851 kcal/mol/nm 0.000407 kcal/mol/nm
OpenCL double -4535329.742498 kcal/mol 0.000070 kcal/mol 10.182857 kcal/mol/nm 0.000009 kcal/mol/nm
CMMotionRemover
platform precision potential error force mag rms error
Reference double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
MonteCarloBarostat
platform precision potential error force mag rms error
Reference double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
RUN1 (277543 atoms)
Reference double -856357.017844 kcal/mol 0.000000 kcal/mol 248.169941 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single -856357.128653 kcal/mol -0.110809 kcal/mol 248.169881 kcal/mol/nm 0.000592 kcal/mol/nm
WARNING: Potential energy error (-0.110809 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
CUDA single -856356.573765 kcal/mol 0.444079 kcal/mol 248.169905 kcal/mol/nm 0.000606 kcal/mol/nm
WARNING: Potential energy error (0.444079 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
CUDA double -856356.957914 kcal/mol 0.059930 kcal/mol 248.169944 kcal/mol/nm 0.000081 kcal/mol/nm
OpenCL single -856356.553623 kcal/mol 0.464222 kcal/mol 248.169907 kcal/mol/nm 0.000604 kcal/mol/nm
WARNING: Potential energy error (0.464222 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
OpenCL double -856356.958470 kcal/mol 0.059374 kcal/mol 248.169944 kcal/mol/nm 0.000081 kcal/mol/nm
Breakdown of discrepancies by Force component:
HarmonicBondForce
platform precision potential error force mag rms error
Reference double 3676.803538 kcal/mol 0.000000 kcal/mol 63.037115 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 3676.803538 kcal/mol 0.000000 kcal/mol 63.037115 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 3676.803092 kcal/mol -0.000447 kcal/mol 63.037114 kcal/mol/nm 0.000133 kcal/mol/nm
CUDA double 3676.804235 kcal/mol 0.000696 kcal/mol 63.037116 kcal/mol/nm 0.000078 kcal/mol/nm
OpenCL single 3676.803092 kcal/mol -0.000447 kcal/mol 63.037114 kcal/mol/nm 0.000133 kcal/mol/nm
OpenCL double 3676.804235 kcal/mol 0.000696 kcal/mol 63.037116 kcal/mol/nm 0.000078 kcal/mol/nm
HarmonicAngleForce
platform precision potential error force mag rms error
Reference double 10310.294785 kcal/mol 0.000000 kcal/mol 52.024127 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 10310.294785 kcal/mol 0.000000 kcal/mol 52.024127 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 10310.296732 kcal/mol 0.001947 kcal/mol 52.024134 kcal/mol/nm 0.000050 kcal/mol/nm
CUDA double 10310.296139 kcal/mol 0.001354 kcal/mol 52.024129 kcal/mol/nm 0.000022 kcal/mol/nm
OpenCL single 10310.296732 kcal/mol 0.001947 kcal/mol 52.024134 kcal/mol/nm 0.000050 kcal/mol/nm
OpenCL double 10310.296139 kcal/mol 0.001354 kcal/mol 52.024129 kcal/mol/nm 0.000022 kcal/mol/nm
PeriodicTorsionForce
platform precision potential error force mag rms error
Reference double 13823.493850 kcal/mol 0.000000 kcal/mol 17.306676 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 13823.493850 kcal/mol 0.000000 kcal/mol 17.306676 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 13823.493174 kcal/mol -0.000676 kcal/mol 17.306671 kcal/mol/nm 0.000024 kcal/mol/nm
CUDA double 13823.493884 kcal/mol 0.000034 kcal/mol 17.306675 kcal/mol/nm 0.000005 kcal/mol/nm
OpenCL single 13823.496268 kcal/mol 0.002418 kcal/mol 17.306674 kcal/mol/nm 0.000022 kcal/mol/nm
OpenCL double 13823.493364 kcal/mol -0.000486 kcal/mol 17.306673 kcal/mol/nm 0.000009 kcal/mol/nm
NonbondedForce (direct)
platform precision potential error force mag rms error
Reference double 3651105.563069 kcal/mol 0.000000 kcal/mol 235.234248 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 3651105.449510 kcal/mol -0.113559 kcal/mol 235.234183 kcal/mol/nm 0.000435 kcal/mol/nm
CUDA single 3651106.003440 kcal/mol 0.440371 kcal/mol 235.234209 kcal/mol/nm 0.000430 kcal/mol/nm
CUDA double 3651105.620837 kcal/mol 0.057768 kcal/mol 235.234251 kcal/mol/nm 0.000023 kcal/mol/nm
OpenCL single 3651106.023204 kcal/mol 0.460135 kcal/mol 235.234211 kcal/mol/nm 0.000430 kcal/mol/nm
OpenCL double 3651105.620837 kcal/mol 0.057768 kcal/mol 235.234251 kcal/mol/nm 0.000023 kcal/mol/nm
NonbondedForce (reciprocal)
platform precision potential error force mag rms error
Reference double -4535273.173087 kcal/mol 0.000000 kcal/mol 10.395173 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single -4535273.170337 kcal/mol 0.002750 kcal/mol 10.395179 kcal/mol/nm 0.000401 kcal/mol/nm
CUDA single -4535273.170255 kcal/mol 0.002832 kcal/mol 10.395179 kcal/mol/nm 0.000403 kcal/mol/nm
CUDA double -4535273.173008 kcal/mol 0.000079 kcal/mol 10.395174 kcal/mol/nm 0.000009 kcal/mol/nm
OpenCL single -4535273.172457 kcal/mol 0.000630 kcal/mol 10.395173 kcal/mol/nm 0.000401 kcal/mol/nm
OpenCL double -4535273.173043 kcal/mol 0.000043 kcal/mol 10.395174 kcal/mol/nm 0.000009 kcal/mol/nm
CMMotionRemover
platform precision potential error force mag rms error
Reference double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
MonteCarloBarostat
platform precision potential error force mag rms error
Reference double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
RUN2 (277543 atoms)
Reference double -856196.157190 kcal/mol 0.000000 kcal/mol 248.287679 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single -856196.238894 kcal/mol -0.081704 kcal/mol 248.287623 kcal/mol/nm 0.000550 kcal/mol/nm
WARNING: Potential energy error (-0.081704 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
CUDA single -856195.676478 kcal/mol 0.480712 kcal/mol 248.287650 kcal/mol/nm 0.000612 kcal/mol/nm
WARNING: Potential energy error (0.480712 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
CUDA double -856196.097066 kcal/mol 0.060124 kcal/mol 248.287682 kcal/mol/nm 0.000081 kcal/mol/nm
WARNING: Potential energy error (0.060124 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
OpenCL single -856195.648604 kcal/mol 0.508587 kcal/mol 248.287652 kcal/mol/nm 0.000611 kcal/mol/nm
WARNING: Potential energy error (0.508587 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
OpenCL double -856196.097613 kcal/mol 0.059577 kcal/mol 248.287682 kcal/mol/nm 0.000081 kcal/mol/nm
Breakdown of discrepancies by Force component:
HarmonicBondForce
platform precision potential error force mag rms error
Reference double 3755.199248 kcal/mol 0.000000 kcal/mol 63.392196 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 3755.199248 kcal/mol 0.000000 kcal/mol 63.392196 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 3755.198593 kcal/mol -0.000655 kcal/mol 63.392193 kcal/mol/nm 0.000135 kcal/mol/nm
CUDA double 3755.199828 kcal/mol 0.000580 kcal/mol 63.392196 kcal/mol/nm 0.000079 kcal/mol/nm
OpenCL single 3755.198593 kcal/mol -0.000655 kcal/mol 63.392193 kcal/mol/nm 0.000135 kcal/mol/nm
OpenCL double 3755.199828 kcal/mol 0.000580 kcal/mol 63.392196 kcal/mol/nm 0.000079 kcal/mol/nm
HarmonicAngleForce
platform precision potential error force mag rms error
Reference double 10244.931781 kcal/mol 0.000000 kcal/mol 51.559971 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 10244.931781 kcal/mol 0.000000 kcal/mol 51.559971 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 10244.933612 kcal/mol 0.001831 kcal/mol 51.559977 kcal/mol/nm 0.000050 kcal/mol/nm
CUDA double 10244.933173 kcal/mol 0.001392 kcal/mol 51.559974 kcal/mol/nm 0.000022 kcal/mol/nm
OpenCL single 10244.933612 kcal/mol 0.001831 kcal/mol 51.559977 kcal/mol/nm 0.000050 kcal/mol/nm
OpenCL double 10244.933173 kcal/mol 0.001392 kcal/mol 51.559974 kcal/mol/nm 0.000022 kcal/mol/nm
PeriodicTorsionForce
platform precision potential error force mag rms error
Reference double 13825.283049 kcal/mol 0.000000 kcal/mol 17.508402 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 13825.283049 kcal/mol 0.000000 kcal/mol 17.508402 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 13825.282345 kcal/mol -0.000704 kcal/mol 17.508397 kcal/mol/nm 0.000024 kcal/mol/nm
CUDA double 13825.283076 kcal/mol 0.000027 kcal/mol 17.508401 kcal/mol/nm 0.000005 kcal/mol/nm
OpenCL single 13825.285273 kcal/mol 0.002224 kcal/mol 17.508399 kcal/mol/nm 0.000022 kcal/mol/nm
OpenCL double 13825.282561 kcal/mol -0.000487 kcal/mol 17.508399 kcal/mol/nm 0.000009 kcal/mol/nm
NonbondedForce (direct)
platform precision potential error force mag rms error
Reference double 3651288.711688 kcal/mol 0.000000 kcal/mol 235.481438 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 3651288.624873 kcal/mol -0.086816 kcal/mol 235.481378 kcal/mol/nm 0.000383 kcal/mol/nm
CUDA single 3651289.187664 kcal/mol 0.475976 kcal/mol 235.481407 kcal/mol/nm 0.000444 kcal/mol/nm
CUDA double 3651288.769640 kcal/mol 0.057951 kcal/mol 235.481441 kcal/mol/nm 0.000023 kcal/mol/nm
OpenCL single 3651289.215043 kcal/mol 0.503354 kcal/mol 235.481409 kcal/mol/nm 0.000444 kcal/mol/nm
OpenCL double 3651288.769640 kcal/mol 0.057951 kcal/mol 235.481441 kcal/mol/nm 0.000023 kcal/mol/nm
NonbondedForce (reciprocal)
platform precision potential error force mag rms error
Reference double -4535310.282956 kcal/mol 0.000000 kcal/mol 10.247003 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single -4535310.277845 kcal/mol 0.005112 kcal/mol 10.247016 kcal/mol/nm 0.000394 kcal/mol/nm
CUDA single -4535310.278170 kcal/mol 0.004786 kcal/mol 10.247016 kcal/mol/nm 0.000397 kcal/mol/nm
CUDA double -4535310.282783 kcal/mol 0.000173 kcal/mol 10.247003 kcal/mol/nm 0.000009 kcal/mol/nm
OpenCL single -4535310.280666 kcal/mol 0.002290 kcal/mol 10.247008 kcal/mol/nm 0.000395 kcal/mol/nm
OpenCL double -4535310.282816 kcal/mol 0.000140 kcal/mol 10.247003 kcal/mol/nm 0.000009 kcal/mol/nm
CMMotionRemover
platform precision potential error force mag rms error
Reference double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
MonteCarloBarostat
platform precision potential error force mag rms error
Reference double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
RUN3 (277543 atoms)
Reference double -855637.449718 kcal/mol 0.000000 kcal/mol 248.015286 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single -855637.525507 kcal/mol -0.075789 kcal/mol 248.015235 kcal/mol/nm 0.000612 kcal/mol/nm
WARNING: Potential energy error (-0.075789 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
CUDA single -855636.961506 kcal/mol 0.488212 kcal/mol 248.015266 kcal/mol/nm 0.000635 kcal/mol/nm
WARNING: Potential energy error (0.488212 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
CUDA double -855637.390129 kcal/mol 0.059589 kcal/mol 248.015289 kcal/mol/nm 0.000081 kcal/mol/nm
OpenCL single -855636.942259 kcal/mol 0.507459 kcal/mol 248.015268 kcal/mol/nm 0.000633 kcal/mol/nm
WARNING: Potential energy error (0.507459 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
OpenCL double -855637.390686 kcal/mol 0.059032 kcal/mol 248.015288 kcal/mol/nm 0.000081 kcal/mol/nm
Breakdown of discrepancies by Force component:
HarmonicBondForce
platform precision potential error force mag rms error
Reference double 3659.895182 kcal/mol 0.000000 kcal/mol 62.674719 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 3659.895182 kcal/mol 0.000000 kcal/mol 62.674719 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 3659.894347 kcal/mol -0.000835 kcal/mol 62.674716 kcal/mol/nm 0.000135 kcal/mol/nm
CUDA double 3659.895615 kcal/mol 0.000433 kcal/mol 62.674718 kcal/mol/nm 0.000078 kcal/mol/nm
OpenCL single 3659.894347 kcal/mol -0.000835 kcal/mol 62.674716 kcal/mol/nm 0.000135 kcal/mol/nm
OpenCL double 3659.895615 kcal/mol 0.000433 kcal/mol 62.674718 kcal/mol/nm 0.000078 kcal/mol/nm
HarmonicAngleForce
platform precision potential error force mag rms error
Reference double 10434.867125 kcal/mol 0.000000 kcal/mol 52.331143 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 10434.867125 kcal/mol 0.000000 kcal/mol 52.331143 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 10434.869025 kcal/mol 0.001900 kcal/mol 52.331148 kcal/mol/nm 0.000049 kcal/mol/nm
CUDA double 10434.868484 kcal/mol 0.001359 kcal/mol 52.331145 kcal/mol/nm 0.000022 kcal/mol/nm
OpenCL single 10434.869025 kcal/mol 0.001900 kcal/mol 52.331148 kcal/mol/nm 0.000049 kcal/mol/nm
OpenCL double 10434.868484 kcal/mol 0.001359 kcal/mol 52.331145 kcal/mol/nm 0.000022 kcal/mol/nm
PeriodicTorsionForce
platform precision potential error force mag rms error
Reference double 13748.889965 kcal/mol 0.000000 kcal/mol 16.948722 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 13748.889965 kcal/mol 0.000000 kcal/mol 16.948722 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 13748.889474 kcal/mol -0.000491 kcal/mol 16.948719 kcal/mol/nm 0.000023 kcal/mol/nm
CUDA double 13748.890002 kcal/mol 0.000037 kcal/mol 16.948722 kcal/mol/nm 0.000005 kcal/mol/nm
OpenCL single 13748.892414 kcal/mol 0.002449 kcal/mol 16.948722 kcal/mol/nm 0.000022 kcal/mol/nm
OpenCL double 13748.889481 kcal/mol -0.000484 kcal/mol 16.948719 kcal/mol/nm 0.000009 kcal/mol/nm
NonbondedForce (direct)
platform precision potential error force mag rms error
Reference double 3651816.051292 kcal/mol 0.000000 kcal/mol 234.982235 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 3651815.976690 kcal/mol -0.074602 kcal/mol 234.982182 kcal/mol/nm 0.000462 kcal/mol/nm
CUDA single 3651816.538350 kcal/mol 0.487058 kcal/mol 234.982215 kcal/mol/nm 0.000468 kcal/mol/nm
CUDA double 3651816.108909 kcal/mol 0.057617 kcal/mol 234.982238 kcal/mol/nm 0.000023 kcal/mol/nm
OpenCL single 3651816.558221 kcal/mol 0.506929 kcal/mol 234.982217 kcal/mol/nm 0.000469 kcal/mol/nm
OpenCL double 3651816.108909 kcal/mol 0.057617 kcal/mol 234.982238 kcal/mol/nm 0.000023 kcal/mol/nm
NonbondedForce (reciprocal)
platform precision potential error force mag rms error
Reference double -4535297.153282 kcal/mol 0.000000 kcal/mol 10.350500 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single -4535297.154469 kcal/mol -0.001187 kcal/mol 10.350497 kcal/mol/nm 0.000400 kcal/mol/nm
CUDA single -4535297.153395 kcal/mol -0.000112 kcal/mol 10.350500 kcal/mol/nm 0.000403 kcal/mol/nm
CUDA double -4535297.153139 kcal/mol 0.000143 kcal/mol 10.350501 kcal/mol/nm 0.000009 kcal/mol/nm
OpenCL single -4535297.155937 kcal/mol -0.002655 kcal/mol 10.350492 kcal/mol/nm 0.000401 kcal/mol/nm
OpenCL double -4535297.153175 kcal/mol 0.000107 kcal/mol 10.350501 kcal/mol/nm 0.000009 kcal/mol/nm
CMMotionRemover
platform precision potential error force mag rms error
Reference double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
MonteCarloBarostat
platform precision potential error force mag rms error
Reference double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
RUN4 (277543 atoms)
Reference double -856049.550186 kcal/mol 0.000000 kcal/mol 248.150230 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single -856049.631672 kcal/mol -0.081486 kcal/mol 248.150174 kcal/mol/nm 0.000571 kcal/mol/nm
WARNING: Potential energy error (-0.081486 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
CUDA single -856049.074809 kcal/mol 0.475377 kcal/mol 248.150200 kcal/mol/nm 0.000597 kcal/mol/nm
WARNING: Potential energy error (0.475377 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
CUDA double -856049.490253 kcal/mol 0.059933 kcal/mol 248.150233 kcal/mol/nm 0.000081 kcal/mol/nm
OpenCL single -856049.050014 kcal/mol 0.500172 kcal/mol 248.150202 kcal/mol/nm 0.000596 kcal/mol/nm
WARNING: Potential energy error (0.500172 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
OpenCL double -856049.490804 kcal/mol 0.059382 kcal/mol 248.150233 kcal/mol/nm 0.000081 kcal/mol/nm
Breakdown of discrepancies by Force component:
HarmonicBondForce
platform precision potential error force mag rms error
Reference double 3649.403041 kcal/mol 0.000000 kcal/mol 63.161458 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 3649.403041 kcal/mol 0.000000 kcal/mol 63.161458 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 3649.402405 kcal/mol -0.000637 kcal/mol 63.161455 kcal/mol/nm 0.000135 kcal/mol/nm
CUDA double 3649.403638 kcal/mol 0.000597 kcal/mol 63.161458 kcal/mol/nm 0.000078 kcal/mol/nm
OpenCL single 3649.402405 kcal/mol -0.000637 kcal/mol 63.161455 kcal/mol/nm 0.000135 kcal/mol/nm
OpenCL double 3649.403638 kcal/mol 0.000597 kcal/mol 63.161458 kcal/mol/nm 0.000078 kcal/mol/nm
HarmonicAngleForce
platform precision potential error force mag rms error
Reference double 10239.084114 kcal/mol 0.000000 kcal/mol 51.787595 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 10239.084114 kcal/mol 0.000000 kcal/mol 51.787595 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 10239.086032 kcal/mol 0.001918 kcal/mol 51.787602 kcal/mol/nm 0.000050 kcal/mol/nm
CUDA double 10239.085496 kcal/mol 0.001383 kcal/mol 51.787598 kcal/mol/nm 0.000022 kcal/mol/nm
OpenCL single 10239.086032 kcal/mol 0.001918 kcal/mol 51.787602 kcal/mol/nm 0.000050 kcal/mol/nm
OpenCL double 10239.085496 kcal/mol 0.001383 kcal/mol 51.787598 kcal/mol/nm 0.000022 kcal/mol/nm
PeriodicTorsionForce
platform precision potential error force mag rms error
Reference double 13703.327167 kcal/mol 0.000000 kcal/mol 16.963432 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 13703.327167 kcal/mol 0.000000 kcal/mol 16.963432 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 13703.326597 kcal/mol -0.000569 kcal/mol 16.963428 kcal/mol/nm 0.000022 kcal/mol/nm
CUDA double 13703.327223 kcal/mol 0.000056 kcal/mol 16.963432 kcal/mol/nm 0.000005 kcal/mol/nm
OpenCL single 13703.329413 kcal/mol 0.002246 kcal/mol 16.963431 kcal/mol/nm 0.000022 kcal/mol/nm
OpenCL double 13703.326706 kcal/mol -0.000461 kcal/mol 16.963429 kcal/mol/nm 0.000009 kcal/mol/nm
NonbondedForce (direct)
platform precision potential error force mag rms error
Reference double 3651645.484694 kcal/mol 0.000000 kcal/mol 235.209870 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 3651645.398552 kcal/mol -0.086141 kcal/mol 235.209811 kcal/mol/nm 0.000412 kcal/mol/nm
CUDA single 3651645.954470 kcal/mol 0.469776 kcal/mol 235.209839 kcal/mol/nm 0.000422 kcal/mol/nm
CUDA double 3651645.542489 kcal/mol 0.057795 kcal/mol 235.209873 kcal/mol/nm 0.000023 kcal/mol/nm
OpenCL single 3651645.979632 kcal/mol 0.494939 kcal/mol 235.209841 kcal/mol/nm 0.000421 kcal/mol/nm
OpenCL double 3651645.542489 kcal/mol 0.057795 kcal/mol 235.209873 kcal/mol/nm 0.000023 kcal/mol/nm
NonbondedForce (reciprocal)
platform precision potential error force mag rms error
Reference double -4535286.849202 kcal/mol 0.000000 kcal/mol 10.295762 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single -4535286.844546 kcal/mol 0.004656 kcal/mol 10.295772 kcal/mol/nm 0.000395 kcal/mol/nm
CUDA single -4535286.844409 kcal/mol 0.004792 kcal/mol 10.295773 kcal/mol/nm 0.000398 kcal/mol/nm
CUDA double -4535286.849099 kcal/mol 0.000102 kcal/mol 10.295763 kcal/mol/nm 0.000009 kcal/mol/nm
OpenCL single -4535286.847188 kcal/mol 0.002014 kcal/mol 10.295764 kcal/mol/nm 0.000396 kcal/mol/nm
OpenCL double -4535286.849133 kcal/mol 0.000069 kcal/mol 10.295762 kcal/mol/nm 0.000009 kcal/mol/nm
CMMotionRemover
platform precision potential error force mag rms error
Reference double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
MonteCarloBarostat
platform precision potential error force mag rms error
Reference double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
RUN5 (277543 atoms)
Reference double -856428.676593 kcal/mol 0.000000 kcal/mol 248.093444 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single -856428.810656 kcal/mol -0.134062 kcal/mol 248.093374 kcal/mol/nm 0.000525 kcal/mol/nm
WARNING: Potential energy error (-0.134062 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
CUDA single -856428.192165 kcal/mol 0.484428 kcal/mol 248.093394 kcal/mol/nm 0.000537 kcal/mol/nm
WARNING: Potential energy error (0.484428 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
CUDA double -856428.616725 kcal/mol 0.059869 kcal/mol 248.093448 kcal/mol/nm 0.000081 kcal/mol/nm
OpenCL single -856428.166570 kcal/mol 0.510023 kcal/mol 248.093396 kcal/mol/nm 0.000536 kcal/mol/nm
WARNING: Potential energy error (0.510023 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
OpenCL double -856428.617279 kcal/mol 0.059314 kcal/mol 248.093447 kcal/mol/nm 0.000081 kcal/mol/nm
Breakdown of discrepancies by Force component:
HarmonicBondForce
platform precision potential error force mag rms error
Reference double 3678.358599 kcal/mol 0.000000 kcal/mol 62.346048 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 3678.358599 kcal/mol 0.000000 kcal/mol 62.346048 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 3678.357782 kcal/mol -0.000817 kcal/mol 62.346045 kcal/mol/nm 0.000135 kcal/mol/nm
CUDA double 3678.359084 kcal/mol 0.000485 kcal/mol 62.346048 kcal/mol/nm 0.000078 kcal/mol/nm
OpenCL single 3678.357782 kcal/mol -0.000817 kcal/mol 62.346045 kcal/mol/nm 0.000135 kcal/mol/nm
OpenCL double 3678.359084 kcal/mol 0.000485 kcal/mol 62.346048 kcal/mol/nm 0.000078 kcal/mol/nm
HarmonicAngleForce
platform precision potential error force mag rms error
Reference double 10144.692539 kcal/mol 0.000000 kcal/mol 51.497491 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 10144.692539 kcal/mol 0.000000 kcal/mol 51.497491 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 10144.694707 kcal/mol 0.002168 kcal/mol 51.497498 kcal/mol/nm 0.000050 kcal/mol/nm
CUDA double 10144.693934 kcal/mol 0.001394 kcal/mol 51.497493 kcal/mol/nm 0.000022 kcal/mol/nm
OpenCL single 10144.694707 kcal/mol 0.002168 kcal/mol 51.497498 kcal/mol/nm 0.000050 kcal/mol/nm
OpenCL double 10144.693934 kcal/mol 0.001394 kcal/mol 51.497493 kcal/mol/nm 0.000022 kcal/mol/nm
PeriodicTorsionForce
platform precision potential error force mag rms error
Reference double 13875.372276 kcal/mol 0.000000 kcal/mol 17.317096 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 13875.372276 kcal/mol 0.000000 kcal/mol 17.317096 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 13875.371442 kcal/mol -0.000834 kcal/mol 17.317091 kcal/mol/nm 0.000023 kcal/mol/nm
CUDA double 13875.372280 kcal/mol 0.000004 kcal/mol 17.317096 kcal/mol/nm 0.000005 kcal/mol/nm
OpenCL single 13875.374467 kcal/mol 0.002191 kcal/mol 17.317095 kcal/mol/nm 0.000022 kcal/mol/nm
OpenCL double 13875.371763 kcal/mol -0.000513 kcal/mol 17.317093 kcal/mol/nm 0.000009 kcal/mol/nm
NonbondedForce (direct)
platform precision potential error force mag rms error
Reference double 3651108.374842 kcal/mol 0.000000 kcal/mol 235.458476 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 3651108.241981 kcal/mol -0.132861 kcal/mol 235.458402 kcal/mol/nm 0.000346 kcal/mol/nm
CUDA single 3651108.861315 kcal/mol 0.486473 kcal/mol 235.458423 kcal/mol/nm 0.000333 kcal/mol/nm
CUDA double 3651108.432750 kcal/mol 0.057908 kcal/mol 235.458480 kcal/mol/nm 0.000023 kcal/mol/nm
OpenCL single 3651108.884548 kcal/mol 0.509706 kcal/mol 235.458425 kcal/mol/nm 0.000333 kcal/mol/nm
OpenCL double 3651108.432750 kcal/mol 0.057908 kcal/mol 235.458480 kcal/mol/nm 0.000023 kcal/mol/nm
NonbondedForce (reciprocal)
platform precision potential error force mag rms error
Reference double -4535235.474850 kcal/mol 0.000000 kcal/mol 10.542994 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single -4535235.476051 kcal/mol -0.001201 kcal/mol 10.542992 kcal/mol/nm 0.000394 kcal/mol/nm
CUDA single -4535235.476330 kcal/mol -0.001480 kcal/mol 10.542991 kcal/mol/nm 0.000396 kcal/mol/nm
CUDA double -4535235.474772 kcal/mol 0.000078 kcal/mol 10.542994 kcal/mol/nm 0.000009 kcal/mol/nm
OpenCL single -4535235.478150 kcal/mol -0.003300 kcal/mol 10.542986 kcal/mol/nm 0.000394 kcal/mol/nm
OpenCL double -4535235.474809 kcal/mol 0.000040 kcal/mol 10.542994 kcal/mol/nm 0.000009 kcal/mol/nm
CMMotionRemover
platform precision potential error force mag rms error
Reference double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
MonteCarloBarostat
platform precision potential error force mag rms error
Reference double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
CUDA double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL single 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
OpenCL double 0.000000 kcal/mol 0.000000 kcal/mol 0.000000 kcal/mol/nm 0.000000 kcal/mol/nm
RUN6 (277543 atoms)
Reference double -856703.839230 kcal/mol 0.000000 kcal/mol 247.788950 kcal/mol/nm 0.000000 kcal/mol/nm
CPU single -856703.899846 kcal/mol -0.060616 kcal/mol 247.788904 kcal/mol/nm 0.000617 kcal/mol/nm
WARNING: Potential energy error (-0.060616 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.
CUDA single -856703.381078 kcal/mol 0.458152 kcal/mol 247.788936 kcal/mol/nm 0.000651 kcal/mol/nm
WARNING: Potential energy error (0.458152 kcal/mol) exceeds tolerance (0.060000 kcal/mol). Test failed.