Task 38699405
| Name | test_545-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND2240_0 |
| Workunit | 31639810 |
| Created | 4 Nov 2026, 6:09:37 UTC |
| Sent | 4 Nov 2026, 6:09:40 UTC |
| Report deadline | 9 Nov 2026, 6:09:40 UTC |
| Received | 4 Nov 2026, 9:48:22 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 400693 |
| Run time | 40 min 51 sec |
| CPU time | 32 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,172.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 649.95 MB |
| Peak swap size | 3.70 GB |
| Peak disk usage | 3.72 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
10:13:16 (7140): wrapper (7.9.26016): starting
10:13:16 (7140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
10:13:25 (7140): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:13:26 (7140): 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\14\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\14\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\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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\14\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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
10:47:42 (7140): C:/Windows/system32/cmd.exe exited; CPU time 1925.859375
10:47:42 (7140): app exit status: 0x16
10:47:42 (7140): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 22207725 bytes.
Dumping objects ->
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Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835110} normal block at 0x00000215C8CA0E90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835099} normal block at 0x00000215C8CA1910, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835088} normal block at 0x00000215C8CA1750, 48 bytes long.
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835046} normal block at 0x00000215C723DE00, 145 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) : {3835043} normal block at 0x00000215C71E7350, 8 bytes long.
Data: < ²È > 00 00 B2 C8 15 02 00 00
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{3833955} normal block at 0x00000215C71E7260, 8 bytes long.
Data: <À<ßÈ > C0 3C DF C8 15 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000215C71F1B60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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Data: <HA Ç > 48 41 1F C7 15 02 00 00 00 00 00 00 00 00 00 00
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Data: < A Ç > 20 41 1F C7 15 02 00 00 00 00 00 00 00 00 00 00
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{285} normal block at 0x00000215C71F3780, 16 bytes long.
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{284} normal block at 0x00000215C71EC0D0, 32 bytes long.
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{283} normal block at 0x00000215C71F3410, 16 bytes long.
Data: <ÀÓ Ç > C0 D3 1E C7 15 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000215C71F2EC0, 16 bytes long.
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{280} normal block at 0x00000215C71F30A0, 16 bytes long.
Data: <pÓ Ç > 70 D3 1E C7 15 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000215C71F3960, 16 bytes long.
Data: <HÓ Ç > 48 D3 1E C7 15 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000215C71F2CE0, 16 bytes long.
Data: < Ó Ç > 20 D3 1E C7 15 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000215C71F3730, 16 bytes long.
Data: <øÒ Ç > F8 D2 1E C7 15 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000215C71EC550, 32 bytes long.
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{275} normal block at 0x00000215C71F34B0, 16 bytes long.
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{274} normal block at 0x00000215C71ED2D0, 320 bytes long.
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Data: <°@ Ç > B0 40 1F C7 15 02 00 00 00 00 00 00 00 00 00 00
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Data: < @ Ç > 88 40 1F C7 15 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000215C71EC4F0, 32 bytes long.
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Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000215C71F38C0, 16 bytes long.
Data: <¨? Ç > A8 3F 1F C7 15 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000215C71F36E0, 16 bytes long.
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{266} normal block at 0x00000215C71F3230, 16 bytes long.
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{265} normal block at 0x00000215C71F2C40, 16 bytes long.
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{264} normal block at 0x00000215C71F3690, 16 bytes long.
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{261} normal block at 0x00000215C71F2E70, 16 bytes long.
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{260} normal block at 0x00000215C71EDB60, 40 bytes long.
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{259} normal block at 0x00000215C71F2B00, 16 bytes long.
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{258} normal block at 0x00000215C71F3190, 16 bytes long.
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Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000215C71F2E20, 16 bytes long.
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{255} normal block at 0x00000215C71F3E70, 992 bytes long.
Data: < . Ç °Å Ç > 20 2E 1F C7 15 02 00 00 B0 C5 1E C7 15 02 00 00
{91} normal block at 0x00000215C71EC610, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000215C71E7A80, 16 bytes long.
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{89} normal block at 0x00000215C71ED770, 40 bytes long.
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{68} normal block at 0x00000215C71E6F40, 16 bytes long.
Data: < ê ö > 80 EA 18 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000215C71E6FE0, 16 bytes long.
Data: <@é ö > 40 E9 18 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000215C71E75D0, 16 bytes long.
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{65} normal block at 0x00000215C71E77B0, 16 bytes long.
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{64} normal block at 0x00000215C71E73A0, 16 bytes long.
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{63} normal block at 0x00000215C71E6EF0, 16 bytes long.
Data: <0 ö > 30 04 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000215C71E79E0, 16 bytes long.
Data: <à ö > E0 02 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000215C71E6E00, 16 bytes long.
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{60} normal block at 0x00000215C71E6C20, 16 bytes long.
Data: <p ö > 70 04 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000215C71E7300, 16 bytes long.
Data: < À ö > 18 C0 13 16 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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