Task 38643584
| Name | shp2_A17_A19_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8016_1 |
| Workunit | 31589676 |
| Created | 7 May 2026, 15:53:15 UTC |
| Sent | 7 May 2026, 15:53:20 UTC |
| Report deadline | 12 May 2026, 15:53:20 UTC |
| Received | 8 May 2026, 0:06:54 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638898 |
| Run time | 26 min 18 sec |
| CPU time | 26 min 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,492.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 748.31 MB |
| Peak swap size | 8.62 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
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(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:54:29 (42680): wrapper (7.9.26016): starting
00:54:29 (42680): 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
00:54:30 (42680): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:54:30 (42680): 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.
08:39:10 (21532): wrapper (7.9.26016): starting
08:39:10 (21532): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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
09:05:27 (21532): C:/Windows/system32/cmd.exe exited; CPU time 1576.453125
09:05:27 (21532): app exit status: 0x16
09:05:27 (21532): 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: 34893934 bytes.
Dumping objects ->
{1780} normal block at 0x000001B670EE8C20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1769} normal block at 0x000001B670EE89F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1758} normal block at 0x000001B670EE88A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1747} normal block at 0x000001B670EE8D70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1736} normal block at 0x000001B670EE8E50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1705} normal block at 0x000001B670ED3670, 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) : {1692} normal block at 0x000001B670EE9EA0, 8 bytes long.
Data: < p > 00 00 E6 70 B6 01 00 00
{308} normal block at 0x000001B670EEA210, 8 bytes long.
Data: <@ p > 40 A7 EE 70 B6 01 00 00
{299} normal block at 0x000001B670ED51F0, 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 0x000001B670EE9590, 16 bytes long.
Data: <H p > 48 A6 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B670EE9E50, 16 bytes long.
Data: < p > 20 A6 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B670EE5190, 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 0x000001B670EE9540, 16 bytes long.
Data: < p > F8 A5 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B670EE94F0, 16 bytes long.
Data: < p > D0 A5 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B670EE9360, 16 bytes long.
Data: < p > A8 A5 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B670EEA030, 16 bytes long.
Data: < p > 80 A5 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B670EE8DE0, 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 0x000001B670EE9B30, 16 bytes long.
Data: <8 p > 38 EF ED 70 B6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B670EE48F0, 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 0x000001B670EE9770, 16 bytes long.
Data: < p > 10 EF ED 70 B6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B670EE9C70, 16 bytes long.
Data: < p > E8 EE ED 70 B6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B670EE9FE0, 16 bytes long.
Data: < p > C0 EE ED 70 B6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B670EEA2B0, 16 bytes long.
Data: < p > 98 EE ED 70 B6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B670EE9E00, 16 bytes long.
Data: <p p > 70 EE ED 70 B6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B670EE9AE0, 16 bytes long.
Data: <H p > 48 EE ED 70 B6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B670EE5490, 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 0x000001B670EE95E0, 16 bytes long.
Data: < p > 20 EE ED 70 B6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B670EDEE20, 320 bytes long.
Data: < p T p > E0 95 EE 70 B6 01 00 00 90 54 EE 70 B6 01 00 00
{278} normal block at 0x000001B670EE99A0, 16 bytes long.
Data: <` p > 60 A5 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B670EE96D0, 16 bytes long.
Data: <8 p > 38 A5 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B670EE5130, 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 0x000001B670EE99F0, 16 bytes long.
Data: < p > 10 A5 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B670EE53D0, 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 0x000001B670EE9EF0, 16 bytes long.
Data: <X p > 58 A4 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B670EE9D60, 16 bytes long.
Data: <0 p > 30 A4 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B670EE9BD0, 16 bytes long.
Data: < p > 08 A4 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B670EE9D10, 16 bytes long.
Data: < p > E0 A3 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B670EE9450, 16 bytes long.
Data: < p > B8 A3 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B670EEA260, 16 bytes long.
Data: < p > 90 A3 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B670EE9CC0, 16 bytes long.
Data: < p > 80 89 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B670EE8980, 40 bytes long.
Data: < p p6 p > C0 9C EE 70 B6 01 00 00 70 36 ED 70 B6 01 00 00
{264} normal block at 0x000001B670EE9950, 16 bytes long.
Data: <p p > 70 A3 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B670EE9A90, 16 bytes long.
Data: <H p > 48 A3 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B670EE4FB0, 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 0x000001B670EE9B80, 16 bytes long.
Data: < p > 20 A3 EE 70 B6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B670EEA320, 992 bytes long.
Data: < p O p > 80 9B EE 70 B6 01 00 00 B0 4F EE 70 B6 01 00 00
{96} normal block at 0x000001B670EE5250, 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 0x000001B670EDDA70, 16 bytes long.
Data: < 9 p > A0 39 ED 70 B6 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001B670ED39A0, 40 bytes long.
Data: <p p PR p > 70 DA ED 70 B6 01 00 00 50 52 EE 70 B6 01 00 00
{71} normal block at 0x000001B670EDE560, 16 bytes long.
Data: < < > 80 EA 3C 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B670EDE7E0, 16 bytes long.
Data: <@ < > 40 E9 3C 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B670EDE740, 16 bytes long.
Data: < W9 > F8 57 39 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B670EDDED0, 16 bytes long.
Data: < W9 > D8 57 39 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B670EDE6F0, 16 bytes long.
Data: <P 9 > 50 04 39 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B670EDE920, 16 bytes long.
Data: <0 9 > 30 04 39 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B670EDE290, 16 bytes long.
Data: < 9 > E0 02 39 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B670EDE880, 16 bytes long.
Data: < 9 > 10 04 39 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B670EDE420, 16 bytes long.
Data: <p 9 > 70 04 39 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B670EDE830, 16 bytes long.
Data: < 7 > 18 C0 37 86 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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