Task 38643381
| Name | shp2_A21_A06_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0702_5 |
| Workunit | 31589728 |
| Created | 7 May 2026, 13:07:23 UTC |
| Sent | 7 May 2026, 13:07:29 UTC |
| Report deadline | 12 May 2026, 13:07:29 UTC |
| Received | 7 May 2026, 14:38:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618582 |
| Run time | 4 min 50 sec |
| CPU time | 3 min 14 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 756.41 MB |
| Peak swap size | 13.31 GB |
| Peak disk usage | 2.80 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:32:54 (2184): wrapper (7.9.26016): starting
07:32:54 (2184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
07:32:58 (2184): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:32:58 (2184): 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
07:36:40 (2184): C:/Windows/system32/cmd.exe exited; CPU time 194.046875
07:36:40 (2184): app exit status: 0x16
07:36:40 (2184): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 2694717 bytes.
Dumping objects ->
{3835322} normal block at 0x000001ED3A29CEB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835311} normal block at 0x000001ED3A29CE40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x000001ED3A29CAC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835289} normal block at 0x000001ED385B4890, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835278} normal block at 0x000001ED385B4EB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835247} normal block at 0x000001ED3A2E8EC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x000001ED3A210C70, 155 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) : {3835233} normal block at 0x000001ED385AA5B0, 8 bytes long.
Data: < ¥8í > 00 00 A5 38 ED 01 00 00
{3834585} normal block at 0x000001ED3A210B90, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000001ED385AAD80, 8 bytes long.
Data: <°ã :í > B0 E3 15 3A ED 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001ED385B16C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001ED385A5EB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001ED385B5D40, 16 bytes long.
Data: < g[8í > 18 67 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001ED385B6150, 16 bytes long.
Data: <ðf[8í > F0 66 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001ED385AFA70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001ED385B5E80, 16 bytes long.
Data: <Èf[8í > C8 66 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001ED385B5F20, 16 bytes long.
Data: < f[8í > A0 66 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001ED385B6330, 16 bytes long.
Data: <xf[8í > 78 66 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001ED385B5B10, 16 bytes long.
Data: <Pf[8í > 50 66 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001ED385B4BA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001ED385B5FC0, 16 bytes long.
Data: <ø Z8í > F8 90 5A 38 ED 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001ED385B0490, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001ED385B6100, 16 bytes long.
Data: <Ð Z8í > D0 90 5A 38 ED 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001ED385B5A70, 16 bytes long.
Data: <¨ Z8í > A8 90 5A 38 ED 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001ED385B5CF0, 16 bytes long.
Data: < Z8í > 80 90 5A 38 ED 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ED385B62E0, 16 bytes long.
Data: <X Z8í > 58 90 5A 38 ED 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ED385B5CA0, 16 bytes long.
Data: <0 Z8í > 30 90 5A 38 ED 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ED385B5660, 16 bytes long.
Data: < Z8í > 08 90 5A 38 ED 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ED385AFA10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001ED385B5B60, 16 bytes long.
Data: <à Z8í > E0 8F 5A 38 ED 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001ED385A8FE0, 320 bytes long.
Data: <`[[8í úZ8í > 60 5B 5B 38 ED 01 00 00 10 FA 5A 38 ED 01 00 00
{276} normal block at 0x000001ED385B5DE0, 16 bytes long.
Data: <0f[8í > 30 66 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001ED385B5700, 16 bytes long.
Data: < f[8í > 08 66 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001ED385AFAD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001ED385B5ED0, 16 bytes long.
Data: <àe[8í > E0 65 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001ED385AFB90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001ED385B5980, 16 bytes long.
Data: <(e[8í > 28 65 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001ED385B5890, 16 bytes long.
Data: < e[8í > 00 65 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001ED385B59D0, 16 bytes long.
Data: <Ød[8í > D8 64 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001ED385B5610, 16 bytes long.
Data: <°d[8í > B0 64 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ED385B6060, 16 bytes long.
Data: < d[8í > 88 64 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001ED385B61F0, 16 bytes long.
Data: <`d[8í > 60 64 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001ED385B5570, 16 bytes long.
Data: <ÀJ[8í > C0 4A 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001ED385B4AC0, 40 bytes long.
Data: <pU[8í ÀŽ.:í > 70 55 5B 38 ED 01 00 00 C0 8E 2E 3A ED 01 00 00
{262} normal block at 0x000001ED385B5AC0, 16 bytes long.
Data: <@d[8í > 40 64 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001ED385B5930, 16 bytes long.
Data: < d[8í > 18 64 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001ED385B02B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001ED385B58E0, 16 bytes long.
Data: <ðc[8í > F0 63 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001ED385B63F0, 992 bytes long.
Data: <àX[8í ° [8í > E0 58 5B 38 ED 01 00 00 B0 02 5B 38 ED 01 00 00
{94} normal block at 0x000001ED385B0610, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001ED385AA470, 16 bytes long.
Data: < L[8í > 80 4C 5B 38 ED 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001ED385B4C80, 40 bytes long.
Data: <p¤Z8í [8í > 70 A4 5A 38 ED 01 00 00 10 06 5B 38 ED 01 00 00
{71} normal block at 0x000001ED385AA6A0, 16 bytes long.
Data: < êí¶÷ > 80 EA ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001ED385AAAB0, 16 bytes long.
Data: <@éí¶÷ > 40 E9 ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001ED385AA920, 16 bytes long.
Data: <øWê¶÷ > F8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001ED385AA600, 16 bytes long.
Data: <ØWê¶÷ > D8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001ED385AAE70, 16 bytes long.
Data: <P ê¶÷ > 50 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001ED385AA510, 16 bytes long.
Data: <0 ê¶÷ > 30 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001ED385AB000, 16 bytes long.
Data: <à ê¶÷ > E0 02 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001ED385AABA0, 16 bytes long.
Data: < ê¶÷ > 10 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001ED385AA560, 16 bytes long.
Data: <p ê¶÷ > 70 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001ED385AAF60, 16 bytes long.
Data: < Àè¶÷ > 18 C0 E8 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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