Task 38645210
| Name | shp2_A12_A26_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0828_6 |
| Workunit | 31589660 |
| Created | 15 May 2026, 9:39:33 UTC |
| Sent | 15 May 2026, 9:39:36 UTC |
| Report deadline | 20 May 2026, 9:39:36 UTC |
| Received | 15 May 2026, 9:45:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651346 |
| Run time | 5 min 30 sec |
| CPU time | 4 min 44 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,331.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 767.61 MB |
| Peak swap size | 13.09 GB |
| Peak disk usage | 2.29 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:40:20 (8184): wrapper (7.9.26016): starting
04:40:20 (8184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A26_0.pdb
QB_A12_A26_0.xml
QB_A12_A26.inpcrd
QB_A12_A26_input.yaml
QB_A12_A26.pdb
QB_A12_A26.prmtop
QB_A12_A26_sys.xml
run.bat
run.sh
04:40:21 (8184): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:40:21 (8184): 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 'C:\ProgramData\BOINC\slots\0\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 'C:\ProgramData\BOINC\slots\0\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
04:45:18 (8184): C:/Windows/system32/cmd.exe exited; CPU time 284.015625
04:45:18 (8184): app exit status: 0x16
04:45:18 (8184): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 3374105 bytes.
Dumping objects ->
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{3835543} normal block at 0x00000208567C17E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
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Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835490} normal block at 0x00000208569037A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835479} normal block at 0x0000020854BEEA20, 235 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) : {3835476} normal block at 0x0000020854B0DFC0, 8 bytes long.
Data: < U > 00 00 0C 55 08 02 00 00
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Data: < å¾T > A0 E5 BE 54 08 02 00 00
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Data: <`F±T > 60 46 B1 54 08 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020854AFFAB0, 48 bytes long.
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Data: <Hú¯T > 48 FA AF 54 08 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020854B0F5A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000020854B13220, 16 bytes long.
Data: < ú¯T > 20 FA AF 54 08 02 00 00 00 00 00 00 00 00 00 00
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{278} normal block at 0x0000020854B13770, 16 bytes long.
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Data: < ù¯T > 80 F9 AF 54 08 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020854B134F0, 16 bytes long.
Data: <Xù¯T > 58 F9 AF 54 08 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020854B0F420, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000020854B13680, 16 bytes long.
Data: <0ù¯T > 30 F9 AF 54 08 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020854AFF930, 320 bytes long.
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Data: < F±T > 18 46 B1 54 08 02 00 00 00 00 00 00 00 00 00 00
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Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
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Data: <ðE±T > F0 45 B1 54 08 02 00 00 00 00 00 00 00 00 00 00
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{263} normal block at 0x0000020854B13810, 16 bytes long.
Data: <ÀD±T > C0 44 B1 54 08 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020854B13E50, 16 bytes long.
Data: < D±T > 98 44 B1 54 08 02 00 00 00 00 00 00 00 00 00 00
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{258} normal block at 0x0000020854AFBE50, 40 bytes long.
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{257} normal block at 0x0000020854B137C0, 16 bytes long.
Data: <PD±T > 50 44 B1 54 08 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000020854B13130, 16 bytes long.
Data: <(D±T > 28 44 B1 54 08 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000020854B0F360, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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{253} normal block at 0x0000020854B14400, 992 bytes long.
Data: <p<±T `ó°T > 70 3C B1 54 08 02 00 00 60 F3 B0 54 08 02 00 00
{89} normal block at 0x0000020854B0F240, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x0000020854B0E880, 16 bytes long.
Data: < Ï¯T > A0 CF AF 54 08 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000020854AFCFA0, 40 bytes long.
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{66} normal block at 0x0000020854B0E740, 16 bytes long.
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{64} normal block at 0x0000020854B0DCF0, 16 bytes long.
Data: <øW0kö > F8 57 30 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020854B0DD90, 16 bytes long.
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{62} normal block at 0x0000020854B0E470, 16 bytes long.
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{61} normal block at 0x0000020854B0DB10, 16 bytes long.
Data: <0 0kö > 30 04 30 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000020854B0DE80, 16 bytes long.
Data: <à 0kö > E0 02 30 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000020854B0E420, 16 bytes long.
Data: < 0kö > 10 04 30 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000020854B0DB60, 16 bytes long.
Data: <p 0kö > 70 04 30 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000020854B0E6F0, 16 bytes long.
Data: < À.kö > 18 C0 2E 6B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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