Task 38643058
| Name | shp2_A17_A19_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5058_0 |
| Workunit | 31589677 |
| Created | 7 May 2026, 10:40:59 UTC |
| Sent | 7 May 2026, 10:41:01 UTC |
| Report deadline | 12 May 2026, 10:41:01 UTC |
| Received | 7 May 2026, 13:55:32 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 621622 |
| Run time | 3 hours 12 min 18 sec |
| CPU time | 2 hours 37 min 4 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 13,176.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 885.91 MB |
| Peak swap size | 6.99 GB |
| Peak disk usage | 2.82 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>
13:44:06 (13880): wrapper (7.9.26016): starting
13:44:06 (13880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A19_0.pdb
QB_A17_A19_0.xml
QB_A17_A19.inpcrd
QB_A17_A19_input.yaml
QB_A17_A19.pdb
QB_A17_A19.prmtop
QB_A17_A19_sys.xml
run.bat
run.sh
13:44:16 (13880): Library/usr/bin/tar.exe exited; CPU time 0.046875
13:44:16 (13880): 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\17\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\17\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\17\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\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\17\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\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
16:53:34 (13880): C:/Windows/system32/cmd.exe exited; CPU time 9424.734375
16:53:34 (13880): app exit status: 0x16
16:53:34 (13880): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 157970487 bytes.
Dumping objects ->
{3835300} normal block at 0x000002607ECFBCA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835289} normal block at 0x000002607ECFB450, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835278} normal block at 0x000002607ECFBA00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835267} normal block at 0x000002607D044FC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835256} normal block at 0x000002607D044EE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835225} normal block at 0x000002607ECE9E90, 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) : {3835212} normal block at 0x000002607D03B730, 8 bytes long.
Data: < E}` > 00 00 45 7D 60 02 00 00
{3833965} normal block at 0x000002607D03AEC0, 8 bytes long.
Data: <Pê }` > 50 EA 11 7D 60 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002607D03EFC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002607D0364C0, 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 0x000002607D045B40, 16 bytes long.
Data: <xi }` > 78 69 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002607D0462C0, 16 bytes long.
Data: <Pi }` > 50 69 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002607D03FEE0, 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 0x000002607D046220, 16 bytes long.
Data: <(i }` > 28 69 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002607D045EB0, 16 bytes long.
Data: < i }` > 00 69 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002607D0460E0, 16 bytes long.
Data: <Øh }` > D8 68 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002607D046400, 16 bytes long.
Data: <°h }` > B0 68 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002607D044A80, 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 0x000002607D045DC0, 16 bytes long.
Data: <¸µ }` > B8 B5 02 7D 60 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002607D040180, 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 0x000002607D046090, 16 bytes long.
Data: < µ }` > 90 B5 02 7D 60 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002607D046270, 16 bytes long.
Data: <hµ }` > 68 B5 02 7D 60 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002607D0464A0, 16 bytes long.
Data: <@µ }` > 40 B5 02 7D 60 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002607D045730, 16 bytes long.
Data: < µ }` > 18 B5 02 7D 60 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002607D0461D0, 16 bytes long.
Data: <ð´ }` > F0 B4 02 7D 60 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002607D045D70, 16 bytes long.
Data: <È´ }` > C8 B4 02 7D 60 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002607D040360, 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 0x000002607D0464F0, 16 bytes long.
Data: < ´ }` > A0 B4 02 7D 60 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002607D02B4A0, 320 bytes long.
Data: <ðd }` ` }` > F0 64 04 7D 60 02 00 00 60 03 04 7D 60 02 00 00
{278} normal block at 0x000002607D045780, 16 bytes long.
Data: < h }` > 90 68 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002607D045A50, 16 bytes long.
Data: <hh }` > 68 68 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002607D03FF40, 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 0x000002607D045D20, 16 bytes long.
Data: <@h }` > 40 68 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002607D040120, 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 0x000002607D046130, 16 bytes long.
Data: < g }` > 88 67 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002607D0456E0, 16 bytes long.
Data: <`g }` > 60 67 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002607D045C80, 16 bytes long.
Data: <8g }` > 38 67 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002607D046180, 16 bytes long.
Data: < g }` > 10 67 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002607D0459B0, 16 bytes long.
Data: <èf }` > E8 66 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002607D046040, 16 bytes long.
Data: <Àf }` > C0 66 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002607D045E60, 16 bytes long.
Data: < Q }` > 10 51 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002607D045110, 40 bytes long.
Data: <`^ }` žÎ~` > 60 5E 04 7D 60 02 00 00 90 9E CE 7E 60 02 00 00
{264} normal block at 0x000002607D0465E0, 16 bytes long.
Data: < f }` > A0 66 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002607D045960, 16 bytes long.
Data: <xf }` > 78 66 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002607D040000, 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 0x000002607D045CD0, 16 bytes long.
Data: <Pf }` > 50 66 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002607D046650, 992 bytes long.
Data: <Ð\ }` }` > D0 5C 04 7D 60 02 00 00 00 00 04 7D 60 02 00 00
{96} normal block at 0x000002607D03FCA0, 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 0x000002607D03B140, 16 bytes long.
Data: <°L }` > B0 4C 04 7D 60 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002607D044CB0, 40 bytes long.
Data: <@± }`  ü }` > 40 B1 03 7D 60 02 00 00 A0 FC 03 7D 60 02 00 00
{73} normal block at 0x000002607D03B3C0, 16 bytes long.
Data: < ê‡L÷ > 80 EA 87 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002607D03AD30, 16 bytes long.
Data: <@é‡L÷ > 40 E9 87 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002607D03ACE0, 16 bytes long.
Data: <øW„L÷ > F8 57 84 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002607D03ABF0, 16 bytes long.
Data: <ØW„L÷ > D8 57 84 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002607D03ABA0, 16 bytes long.
Data: <P „L÷ > 50 04 84 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002607D03B2D0, 16 bytes long.
Data: <0 „L÷ > 30 04 84 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002607D03B6E0, 16 bytes long.
Data: <à „L÷ > E0 02 84 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002607D03B0F0, 16 bytes long.
Data: < „L÷ > 10 04 84 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002607D03AC90, 16 bytes long.
Data: <p „L÷ > 70 04 84 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002607D03AC40, 16 bytes long.
Data: < À‚L÷ > 18 C0 82 4C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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