Task 38643866
| Name | shp2_A01_A05_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7730_7 |
| Workunit | 31589590 |
| Created | 7 May 2026, 21:41:15 UTC |
| Sent | 7 May 2026, 21:41:19 UTC |
| Report deadline | 12 May 2026, 21:41:19 UTC |
| Received | 7 May 2026, 22:47:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 506550 |
| Run time | 33 min 55 sec |
| CPU time | 33 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 760.11 MB |
| Peak swap size | 13.31 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:12:15 (3300): wrapper (7.9.26016): starting
15:12:15 (3300): 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
15:12:21 (3300): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:12:21 (3300): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
15:45:36 (3300): C:/Windows/system32/cmd.exe exited; CPU time 2035.812500
15:45:36 (3300): app exit status: 0x16
15:45:36 (3300): 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: 24816309 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835309} normal block at 0x000001F5AC2FEA50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x000001F5AC2FEF90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835287} normal block at 0x000001F5AA5C5F70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x000001F5AA5C5E90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835245} normal block at 0x000001F5AC346790, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x000001F5AA5EB950, 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) : {3835231} normal block at 0x000001F5AA5BC530, 8 bytes long.
Data: < ·ªõ > 00 00 B7 AA F5 01 00 00
{3834583} normal block at 0x000001F5AA5EB410, 155 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 0x000001F5AA5BBC20, 8 bytes long.
Data: <`X\ªõ > 60 58 5C AA F5 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F5AA5C2D10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F5AA5B0BC0, 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 0x000001F5AA5C6F10, 16 bytes long.
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{294} normal block at 0x000001F5AA5C75F0, 16 bytes long.
Data: <`y\ªõ > 60 79 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F5AA5C0510, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001F5AA5C71E0, 16 bytes long.
Data: <8y\ªõ > 38 79 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F5AA5C6970, 16 bytes long.
Data: < y\ªõ > 10 79 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F5AA5C6790, 16 bytes long.
Data: <èx\ªõ > E8 78 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F5AA5C7050, 16 bytes long.
Data: <Àx\ªõ > C0 78 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F5AA5C62F0, 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 0x000001F5AA5C6CE0, 16 bytes long.
Data: <È [ªõ > C8 10 5B AA F5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F5AA5BF9D0, 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 0x000001F5AA5C6C90, 16 bytes long.
Data: <  [ªõ > A0 10 5B AA F5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F5AA5C6EC0, 16 bytes long.
Data: <x [ªõ > 78 10 5B AA F5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F5AA5C72D0, 16 bytes long.
Data: <P [ªõ > 50 10 5B AA F5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F5AA5C70A0, 16 bytes long.
Data: <( [ªõ > 28 10 5B AA F5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F5AA5C7230, 16 bytes long.
Data: < [ªõ > 00 10 5B AA F5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F5AA5C69C0, 16 bytes long.
Data: <Ø [ªõ > D8 0F 5B AA F5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F5AA5C02D0, 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 0x000001F5AA5C6A10, 16 bytes long.
Data: <° [ªõ > B0 0F 5B AA F5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F5AA5B0FB0, 320 bytes long.
Data: < j\ªõ Ð \ªõ > 10 6A 5C AA F5 01 00 00 D0 02 5C AA F5 01 00 00
{275} normal block at 0x000001F5AA5C6E70, 16 bytes long.
Data: < x\ªõ > A0 78 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F5AA5C7000, 16 bytes long.
Data: <xx\ªõ > 78 78 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F5AA5BFC10, 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 0x000001F5AA5C6920, 16 bytes long.
Data: <Px\ªõ > 50 78 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F5AA5BFE50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001F5AA5C6740, 16 bytes long.
Data: < w\ªõ > 98 77 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F5AA5C6880, 16 bytes long.
Data: <pw\ªõ > 70 77 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F5AA5C7280, 16 bytes long.
Data: <Hw\ªõ > 48 77 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F5AA5C6830, 16 bytes long.
Data: < w\ªõ > 20 77 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F5AA5C7550, 16 bytes long.
Data: <øv\ªõ > F8 76 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F5AA5C74B0, 16 bytes long.
Data: <Ðv\ªõ > D0 76 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F5AA5C7190, 16 bytes long.
Data: <À`\ªõ > C0 60 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F5AA5C60C0, 40 bytes long.
Data: < q\ªõ g4¬õ > 90 71 5C AA F5 01 00 00 90 67 34 AC F5 01 00 00
{261} normal block at 0x000001F5AA5C7140, 16 bytes long.
Data: <°v\ªõ > B0 76 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F5AA5C6C40, 16 bytes long.
Data: < v\ªõ > 88 76 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F5AA5BF910, 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 0x000001F5AA5C6BF0, 16 bytes long.
Data: <`v\ªõ > 60 76 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F5AA5C7660, 992 bytes long.
Data: <ðk\ªõ ù[ªõ > F0 6B 5C AA F5 01 00 00 10 F9 5B AA F5 01 00 00
{93} normal block at 0x000001F5AA5C0690, 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 0x000001F5AA5BC5D0, 16 bytes long.
Data: <à_\ªõ > E0 5F 5C AA F5 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001F5AA5C5FE0, 40 bytes long.
Data: <ÐÅ[ªõ \ªõ > D0 C5 5B AA F5 01 00 00 90 06 5C AA F5 01 00 00
{70} normal block at 0x000001F5AA5BC0D0, 16 bytes long.
Data: < ê 8ö > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F5AA5BBB30, 16 bytes long.
Data: <@é 8ö > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F5AA5BBF40, 16 bytes long.
Data: <øW 8ö > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F5AA5BC120, 16 bytes long.
Data: <ØW 8ö > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F5AA5BBB80, 16 bytes long.
Data: <P 8ö > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F5AA5BBA40, 16 bytes long.
Data: <0 8ö > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F5AA5BBDB0, 16 bytes long.
Data: <à 8ö > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F5AA5BB810, 16 bytes long.
Data: < 8ö > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F5AA5BB770, 16 bytes long.
Data: <p 8ö > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F5AA5BC620, 16 bytes long.
Data: < À 8ö > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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