Task 38643217
| Name | shp2_A09_A08_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5437_1 |
| Workunit | 31589638 |
| Created | 7 May 2026, 11:17:22 UTC |
| Sent | 7 May 2026, 11:17:28 UTC |
| Report deadline | 12 May 2026, 11:17:28 UTC |
| Received | 7 May 2026, 11:48:30 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 573760 |
| Run time | 20 min 42 sec |
| CPU time | 18 min 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,493.59 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 797.41 MB |
| Peak swap size | 3.82 GB |
| Peak disk usage | 4.06 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:27:34 (7048): wrapper (7.9.26016): starting
14:27:34 (7048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
14:27:37 (7048): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:27:37 (7048): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'D:\BoincData\slots\1\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'D:\BoincData\slots\1\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "D:\BoincData\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BoincData\slots\1\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
14:46:26 (7048): C:/Windows/system32/cmd.exe exited; CPU time 1111.234375
14:46:26 (7048): app exit status: 0x16
14:46:26 (7048): called boinc_finish(195)
0 bytes in 0 Free Blocks.
458 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 16079887 bytes.
Dumping objects ->
{3835448} normal block at 0x000001678FA80760, 48 bytes long.
Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74
{3835437} normal block at 0x0000016791573D90, 32 bytes long.
Data: <HOME=D:\BoincDat> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 44 61 74
{3835426} normal block at 0x0000016791573190, 32 bytes long.
Data: <TMP=D:\BoincData> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 61
{3835415} normal block at 0x0000016791573130, 32 bytes long.
Data: <TEMP=D:\BoincDat> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74
{3835404} normal block at 0x0000016791572B90, 32 bytes long.
Data: <TMPDIR=D:\BoincD> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 44
{3835373} normal block at 0x000001678FA80680, 48 bytes long.
Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74
{3835362} normal block at 0x000001678FAA7D40, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835359} normal block at 0x000001678FA76CF0, 8 bytes long.
Data: < ¢ g > 00 00 A2 8F 67 01 00 00
{3834638} normal block at 0x000001678FAA7EE0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x000001678FA77790, 8 bytes long.
Data: <ðiW‘g > F0 69 57 91 67 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001678FA809D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001678FA6B190, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001678FA82190, 16 bytes long.
Data: < @¨ g > 18 40 A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001678FA827D0, 16 bytes long.
Data: <ð?¨ g > F0 3F A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001678FA7BF60, 32 bytes long.
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{287} normal block at 0x000001678FA82870, 16 bytes long.
Data: <È?¨ g > C8 3F A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001678FA823C0, 16 bytes long.
Data: < ?¨ g > A0 3F A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001678FA82370, 16 bytes long.
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{284} normal block at 0x000001678FA81BA0, 16 bytes long.
Data: <P?¨ g > 50 3F A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001678FA803E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001678FA82280, 16 bytes long.
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{281} normal block at 0x000001678FA7BAE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001678FA81E70, 16 bytes long.
Data: <н¦ g > D0 BD A6 8F 67 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001678FA82820, 16 bytes long.
Data: <¨½¦ g > A8 BD A6 8F 67 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001678FA81A10, 16 bytes long.
Data: < ½¦ g > 80 BD A6 8F 67 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001678FA82780, 16 bytes long.
Data: <X½¦ g > 58 BD A6 8F 67 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001678FA821E0, 16 bytes long.
Data: <0½¦ g > 30 BD A6 8F 67 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001678FA819C0, 16 bytes long.
Data: < ½¦ g > 08 BD A6 8F 67 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001678FA7BCC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001678FA82730, 16 bytes long.
Data: <༦ g > E0 BC A6 8F 67 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001678FA6BCE0, 320 bytes long.
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{270} normal block at 0x000001678FA81CE0, 16 bytes long.
Data: <0?¨ g > 30 3F A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001678FA825A0, 16 bytes long.
Data: < ?¨ g > 08 3F A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001678FA7C680, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001678FA81FB0, 16 bytes long.
Data: <à>¨ g > E0 3E A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001678FA7C620, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001678FA82000, 16 bytes long.
Data: <(>¨ g > 28 3E A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001678FA81D80, 16 bytes long.
Data: < >¨ g > 00 3E A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001678FA826E0, 16 bytes long.
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{262} normal block at 0x000001678FA81C90, 16 bytes long.
Data: <°=¨ g > B0 3D A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001678FA82690, 16 bytes long.
Data: < =¨ g > 88 3D A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001678FA825F0, 16 bytes long.
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{258} normal block at 0x000001678FA820A0, 16 bytes long.
Data: < ¨ g > 00 03 A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001678FA80300, 40 bytes long.
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{256} normal block at 0x000001678FA82410, 16 bytes long.
Data: <@=¨ g > 40 3D A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001678FA82550, 16 bytes long.
Data: < =¨ g > 18 3D A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001678FA7BBA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001678FA81B50, 16 bytes long.
Data: <ð<¨ g > F0 3C A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001678FA83CF0, 992 bytes long.
Data: <P ¨ g  »§ g > 50 1B A8 8F 67 01 00 00 A0 BB A7 8F 67 01 00 00
{88} normal block at 0x000001678FA7C500, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001678FA77330, 16 bytes long.
Data: < ¨ g > 20 02 A8 8F 67 01 00 00 00 00 00 00 00 00 00 00
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{65} normal block at 0x000001678FA76CA0, 16 bytes long.
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{64} normal block at 0x000001678FA76D90, 16 bytes long.
Data: <@éÕ ÷ > 40 E9 D5 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001678FA77830, 16 bytes long.
Data: <øWÒ ÷ > F8 57 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001678FA76A20, 16 bytes long.
Data: <ØWÒ ÷ > D8 57 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001678FA77150, 16 bytes long.
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{60} normal block at 0x000001678FA76ED0, 16 bytes long.
Data: <0 Ò ÷ > 30 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001678FA76E80, 16 bytes long.
Data: <à Ò ÷ > E0 02 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001678FA772E0, 16 bytes long.
Data: < Ò ÷ > 10 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001678FA77740, 16 bytes long.
Data: <p Ò ÷ > 70 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001678FA77060, 16 bytes long.
Data: < ÀÐ ÷ > 18 C0 D0 05 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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