Task 38644007
| Name | shp2_A22_A05_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8742_5 |
| Workunit | 31589741 |
| Created | 8 May 2026, 1:02:44 UTC |
| Sent | 8 May 2026, 1:02:50 UTC |
| Report deadline | 13 May 2026, 1:02:50 UTC |
| Received | 8 May 2026, 14:47:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650990 |
| Run time | 13 hours 41 min 51 sec |
| CPU time | 13 hours 3 min 44 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,719.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 850.44 MB |
| Peak swap size | 13.01 GB |
| Peak disk usage | 3.10 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>
21:05:32 (7224): wrapper (7.9.26016): starting
21:05:32 (7224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
21:05:35 (7224): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:05:35 (7224): 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:\ProgramData\BOINC\slots\11\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:\ProgramData\BOINC\slots\11\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:\ProgramData\BOINC\slots\11\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\11\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
10:45:46 (7224): C:/Windows/system32/cmd.exe exited; CPU time 47024.265625
10:45:46 (7224): app exit status: 0x16
10:45:46 (7224): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 799856033 bytes.
Dumping objects ->
{3835285} normal block at 0x00000282ABC11480, 48 bytes long.
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{3835274} normal block at 0x00000282ABC116B0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835263} normal block at 0x00000282ABC10FB0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835252} normal block at 0x00000282ABC10ED0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835241} normal block at 0x00000282ABC114F0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835210} normal block at 0x00000282ABD07BF0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835199} normal block at 0x00000282AA070B40, 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) : {3835196} normal block at 0x00000282AA01A7F0, 8 bytes long.
Data: < ý©‚ > 00 00 FD A9 82 02 00 00
{3834571} normal block at 0x00000282AA06FA30, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x00000282AA01A7A0, 8 bytes long.
Data: <`H ª‚ > 60 48 02 AA 82 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000282AA021810, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000282AA0154D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000282AA025400, 16 bytes long.
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{293} normal block at 0x00000282AA01E030, 32 bytes long.
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{292} normal block at 0x00000282AA025720, 16 bytes long.
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{290} normal block at 0x00000282AA0256D0, 16 bytes long.
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{289} normal block at 0x00000282AA025090, 16 bytes long.
Data: < b ª‚ > 10 62 02 AA 82 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000282AA01F510, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000282AA025220, 16 bytes long.
Data: < ‰ ª‚ > 88 89 01 AA 82 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000282AA01DC70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000282AA025680, 16 bytes long.
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{283} normal block at 0x00000282AA025310, 16 bytes long.
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{282} normal block at 0x00000282AA025D10, 16 bytes long.
Data: < ‰ ª‚ > 10 89 01 AA 82 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000282AA025E50, 16 bytes long.
Data: <è ª‚ > E8 88 01 AA 82 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000282AA024FF0, 16 bytes long.
Data: <À ª‚ > C0 88 01 AA 82 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000282AA025F40, 16 bytes long.
Data: < ª‚ > 98 88 01 AA 82 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000282AA01DEB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000282AA025B30, 16 bytes long.
Data: <p ª‚ > 70 88 01 AA 82 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000282AA018870, 320 bytes long.
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{275} normal block at 0x00000282AA025450, 16 bytes long.
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{274} normal block at 0x00000282AA0251D0, 16 bytes long.
Data: <Èa ª‚ > C8 61 02 AA 82 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000282AA01E870, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000282AA025C20, 16 bytes long.
Data: < a ª‚ > A0 61 02 AA 82 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000282AA01DE50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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{269} normal block at 0x00000282AA0253B0, 16 bytes long.
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{268} normal block at 0x00000282AA025630, 16 bytes long.
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{267} normal block at 0x00000282AA025BD0, 16 bytes long.
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{266} normal block at 0x00000282AA025900, 16 bytes long.
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{265} normal block at 0x00000282AA0255E0, 16 bytes long.
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{263} normal block at 0x00000282AA025180, 16 bytes long.
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{262} normal block at 0x00000282AA01F3C0, 40 bytes long.
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{261} normal block at 0x00000282AA0252C0, 16 bytes long.
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{260} normal block at 0x00000282AA0250E0, 16 bytes long.
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{259} normal block at 0x00000282AA01E5D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000282AA025270, 16 bytes long.
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{257} normal block at 0x00000282AA025FB0, 992 bytes long.
Data: <pR ª‚ Ðå ª‚ > 70 52 02 AA 82 02 00 00 D0 E5 01 AA 82 02 00 00
{93} normal block at 0x00000282AA01DAF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000282AA01A0C0, 16 bytes long.
Data: <0ô ª‚ > 30 F4 01 AA 82 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000282AA01F430, 40 bytes long.
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{68} normal block at 0x00000282AA01A6B0, 16 bytes long.
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{67} normal block at 0x00000282AA01A200, 16 bytes long.
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{66} normal block at 0x00000282AA01A750, 16 bytes long.
Data: <P Caö > 50 04 43 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000282AA019C60, 16 bytes long.
Data: <0 Caö > 30 04 43 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000282AA019B70, 16 bytes long.
Data: <à Caö > E0 02 43 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000282AA01A2F0, 16 bytes long.
Data: < Caö > 10 04 43 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000282AA019FD0, 16 bytes long.
Data: <p Caö > 70 04 43 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000282AA01A070, 16 bytes long.
Data: < ÀAaö > 18 C0 41 61 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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