Task 38643640
| Name | shp2_A07_A06_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8588_4 |
| Workunit | 31589614 |
| Created | 7 May 2026, 16:43:03 UTC |
| Sent | 7 May 2026, 16:43:08 UTC |
| Report deadline | 12 May 2026, 16:43:08 UTC |
| Received | 7 May 2026, 17:07:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642834 |
| Run time | 8 min 7 sec |
| CPU time | 5 min 46 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,747.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 910.41 MB |
| Peak swap size | 5.57 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:59:15 (29104): wrapper (7.9.26016): starting
10:59:15 (29104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A06_0.pdb
QB_A07_A06_0.xml
QB_A07_A06.inpcrd
QB_A07_A06_input.yaml
QB_A07_A06.pdb
QB_A07_A06.prmtop
QB_A07_A06_sys.xml
run.bat
run.sh
10:59:19 (29104): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:59:19 (29104): 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
11:05:43 (29104): C:/Windows/system32/cmd.exe exited; CPU time 346.890625
11:05:43 (29104): app exit status: 0x16
11:05:43 (29104): 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: 6545381 bytes.
Dumping objects ->
{3835593} normal block at 0x000002C8C2387540, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835582} normal block at 0x000002C8C2387460, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835571} normal block at 0x000002C8C23875B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835560} normal block at 0x000002C8C2387310, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835549} normal block at 0x000002C8C23872A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835518} normal block at 0x000002C8C411CCC0, 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) : {3835505} normal block at 0x000002C8C237F090, 8 bytes long.
Data: < ‚ÂÈ > 00 00 82 C2 C8 02 00 00
{3833965} normal block at 0x000002C8C237F400, 8 bytes long.
Data: <p{ ÄÈ > 70 7B 1A C4 C8 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002C8C2372C60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002C8C23738E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000002C8C2388580, 16 bytes long.
Data: < .8ÂÈ > 88 2E 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002C8C2387CC0, 16 bytes long.
Data: <`.8ÂÈ > 60 2E 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002C8C2381900, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000002C8C23880D0, 16 bytes long.
Data: <8.8ÂÈ > 38 2E 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002C8C2387B30, 16 bytes long.
Data: < .8ÂÈ > 10 2E 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002C8C23886C0, 16 bytes long.
Data: <è-8ÂÈ > E8 2D 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002C8C2388530, 16 bytes long.
Data: <À-8ÂÈ > C0 2D 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002C8C2387620, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000002C8C2387BD0, 16 bytes long.
Data: < 7ÂÈ > 88 0A 37 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002C8C2381DE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000002C8C2388490, 16 bytes long.
Data: <` 7ÂÈ > 60 0A 37 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002C8C2388080, 16 bytes long.
Data: <8 7ÂÈ > 38 0A 37 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002C8C2387EA0, 16 bytes long.
Data: < 7ÂÈ > 10 0A 37 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002C8C2387F90, 16 bytes long.
Data: <è 7ÂÈ > E8 09 37 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002C8C2387C20, 16 bytes long.
Data: <À 7ÂÈ > C0 09 37 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002C8C2387B80, 16 bytes long.
Data: < 7ÂÈ > 98 09 37 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002C8C2381E40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000002C8C2387FE0, 16 bytes long.
Data: <p 7ÂÈ > 70 09 37 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002C8C2370970, 320 bytes long.
Data: <à 8ÂÈ @ 8ÂÈ > E0 7F 38 C2 C8 02 00 00 40 1E 38 C2 C8 02 00 00
{278} normal block at 0x000002C8C2388440, 16 bytes long.
Data: < -8ÂÈ > A0 2D 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002C8C2387C70, 16 bytes long.
Data: <x-8ÂÈ > 78 2D 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002C8C23817E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000002C8C2387A40, 16 bytes long.
Data: <P-8ÂÈ > 50 2D 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002C8C2381780, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000002C8C2387950, 16 bytes long.
Data: < ,8ÂÈ > 98 2C 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002C8C2387900, 16 bytes long.
Data: <p,8ÂÈ > 70 2C 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002C8C2387860, 16 bytes long.
Data: <H,8ÂÈ > 48 2C 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002C8C23883F0, 16 bytes long.
Data: < ,8ÂÈ > 20 2C 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002C8C2388030, 16 bytes long.
Data: <ø+8ÂÈ > F8 2B 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002C8C2388120, 16 bytes long.
Data: <Ð+8ÂÈ > D0 2B 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002C8C2387F40, 16 bytes long.
Data: < p8ÂÈ > 00 70 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002C8C2387000, 40 bytes long.
Data: <@ 8ÂÈ ÀÌ ÄÈ > 40 7F 38 C2 C8 02 00 00 C0 CC 11 C4 C8 02 00 00
{264} normal block at 0x000002C8C2388260, 16 bytes long.
Data: <°+8ÂÈ > B0 2B 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002C8C23882B0, 16 bytes long.
Data: < +8ÂÈ > 88 2B 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002C8C2381EA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000002C8C23879A0, 16 bytes long.
Data: <`+8ÂÈ > 60 2B 38 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002C8C2382B60, 992 bytes long.
Data: < y8ÂÈ   8ÂÈ > A0 79 38 C2 C8 02 00 00 A0 1E 38 C2 C8 02 00 00
{96} normal block at 0x000002C8C2381B40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000002C8C237F1D0, 16 bytes long.
Data: <°Ä6ÂÈ > B0 C4 36 C2 C8 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002C8C236C4B0, 40 bytes long.
Data: <Ðñ7ÂÈ @ 8ÂÈ > D0 F1 37 C2 C8 02 00 00 40 1B 38 C2 C8 02 00 00
{73} normal block at 0x000002C8C237FE50, 16 bytes long.
Data: < êF ÷ > 80 EA 46 1C F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002C8C237FE00, 16 bytes long.
Data: <@éF ÷ > 40 E9 46 1C F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002C8C237F0E0, 16 bytes long.
Data: <øWC ÷ > F8 57 43 1C F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002C8C237EFA0, 16 bytes long.
Data: <ØWC ÷ > D8 57 43 1C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002C8C237FB80, 16 bytes long.
Data: <P C ÷ > 50 04 43 1C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002C8C237FDB0, 16 bytes long.
Data: <0 C ÷ > 30 04 43 1C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002C8C237F270, 16 bytes long.
Data: <à C ÷ > E0 02 43 1C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002C8C237F4A0, 16 bytes long.
Data: < C ÷ > 10 04 43 1C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002C8C237FD10, 16 bytes long.
Data: <p C ÷ > 70 04 43 1C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002C8C237F860, 16 bytes long.
Data: < ÀA ÷ > 18 C0 41 1C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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