Task 38643792
| Name | shp2_A01_A05_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7730_6 |
| Workunit | 31589590 |
| Created | 7 May 2026, 19:26:25 UTC |
| Sent | 7 May 2026, 19:26:32 UTC |
| Report deadline | 12 May 2026, 19:26:32 UTC |
| Received | 7 May 2026, 21:41:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642003 |
| Run time | 2 hours 9 min 54 sec |
| CPU time | 1 hours 53 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 52,234.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 901.74 MB |
| Peak swap size | 13.19 GB |
| Peak disk usage | 2.82 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>
20:28:17 (30528): wrapper (7.9.26016): starting
20:28:17 (30528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
20:28:34 (30528): Library/usr/bin/tar.exe exited; CPU time 0.578125
20:28:34 (30528): 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\8\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\8\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\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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\8\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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
22:39:16 (30528): C:/Windows/system32/cmd.exe exited; CPU time 6788.296875
22:39:16 (30528): app exit status: 0x16
22:39:16 (30528): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 171330919 bytes.
Dumping objects ->
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{3835498} normal block at 0x0000017512C887D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835487} normal block at 0x0000017512C88E60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835476} normal block at 0x0000017512C88DF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835465} normal block at 0x0000017512C88D80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835434} normal block at 0x0000017514A2D220, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835421} normal block at 0x0000017512C7DA80, 8 bytes long.
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{3833945} normal block at 0x0000017512C7E660, 8 bytes long.
Data: <Àx¨ u > C0 78 A8 14 75 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000017512C75A30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000017512C742E0, 80 bytes long.
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{282} normal block at 0x0000017512C89780, 16 bytes long.
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{281} normal block at 0x0000017512C88B50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x0000017512C89730, 16 bytes long.
Data: <øíÇ u > F8 ED C7 12 75 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017512C83250, 32 bytes long.
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{278} normal block at 0x0000017512C89F00, 16 bytes long.
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{276} normal block at 0x0000017512C894B0, 16 bytes long.
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{275} normal block at 0x0000017512C89820, 16 bytes long.
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{274} normal block at 0x0000017512C89D70, 16 bytes long.
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{273} normal block at 0x0000017512C89D20, 16 bytes long.
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{272} normal block at 0x0000017512C89460, 16 bytes long.
Data: < íÇ u > 08 ED C7 12 75 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000017512C833D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000017512C89410, 16 bytes long.
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{269} normal block at 0x0000017512C7ECE0, 320 bytes long.
Data: < ”È u Ð3È u > 10 94 C8 12 75 01 00 00 D0 33 C8 12 75 01 00 00
{268} normal block at 0x0000017512C899B0, 16 bytes long.
Data: <p¥È u > 70 A5 C8 12 75 01 00 00 00 00 00 00 00 00 00 00
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{266} normal block at 0x0000017512C83490, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x0000017512C8A040, 16 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
{263} normal block at 0x0000017512C89640, 16 bytes long.
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{262} normal block at 0x0000017512C89B90, 16 bytes long.
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{261} normal block at 0x0000017512C895A0, 16 bytes long.
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{260} normal block at 0x0000017512C89F50, 16 bytes long.
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{259} normal block at 0x0000017512C8A0E0, 16 bytes long.
Data: <È£È u > C8 A3 C8 12 75 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000017512C89FA0, 16 bytes long.
Data: < £È u > A0 A3 C8 12 75 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000017512C89550, 16 bytes long.
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{255} normal block at 0x0000017512C88CA0, 40 bytes long.
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{254} normal block at 0x0000017512C89910, 16 bytes long.
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{253} normal block at 0x0000017512C896E0, 16 bytes long.
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{252} normal block at 0x0000017512C834F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000017512C8A180, 16 bytes long.
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{250} normal block at 0x0000017512C8A330, 992 bytes long.
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{86} normal block at 0x0000017512C83A30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x0000017512C7DEE0, 16 bytes long.
Data: <@ È u > 40 88 C8 12 75 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000017512C88840, 40 bytes long.
Data: <àÞÇ u 0:È u > E0 DE C7 12 75 01 00 00 30 3A C8 12 75 01 00 00
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{61} normal block at 0x0000017512C7E7A0, 16 bytes long.
Data: <øW‹Ð÷ > F8 57 8B D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000017512C7DD00, 16 bytes long.
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{59} normal block at 0x0000017512C7E1B0, 16 bytes long.
Data: <P ‹Ð÷ > 50 04 8B D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000017512C7DCB0, 16 bytes long.
Data: <0 ‹Ð÷ > 30 04 8B D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000017512C7DC10, 16 bytes long.
Data: <à ‹Ð÷ > E0 02 8B D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000017512C7E480, 16 bytes long.
Data: < ‹Ð÷ > 10 04 8B D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000017512C7E5C0, 16 bytes long.
Data: <p ‹Ð÷ > 70 04 8B D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000017512C7D9E0, 16 bytes long.
Data: < À‰Ð÷ > 18 C0 89 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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