Task 38643215
| Name | shp2_A16_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9313_1 |
| Workunit | 31589672 |
| Created | 7 May 2026, 11:16:52 UTC |
| Sent | 7 May 2026, 11:17:00 UTC |
| Report deadline | 12 May 2026, 11:17:00 UTC |
| Received | 7 May 2026, 13:06:34 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 535048 |
| Run time | 1 hours 47 min 27 sec |
| CPU time | 1 hours 39 min 59 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,358.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 864.83 MB |
| Peak swap size | 13.27 GB |
| Peak disk usage | 3.03 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>
04:18:15 (2388): wrapper (7.9.26016): starting
04:18:15 (2388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
04:18:17 (2388): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:18:17 (2388): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
06:04:31 (2388): C:/Windows/system32/cmd.exe exited; CPU time 5999.734375
06:04:31 (2388): app exit status: 0x16
06:04:31 (2388): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 85460235 bytes.
Dumping objects ->
{3835316} normal block at 0x0000021627B16E10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835305} normal block at 0x0000021627B16DA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835294} normal block at 0x0000021627B16D30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835283} normal block at 0x0000021627B172E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835272} normal block at 0x0000021627B17270, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835241} normal block at 0x000002162990B0B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835230} normal block at 0x00000216299206C0, 102 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) : {3835227} normal block at 0x0000021627B0DF20, 8 bytes long.
Data: < ­' > 00 00 AD 27 16 02 00 00
{3834576} normal block at 0x0000021629920140, 102 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 0x0000021627B0DB10, 8 bytes long.
Data: <@د' > 40 D8 AF 27 16 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021627B01270, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000021627B01FF0, 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 0x0000021627B17C20, 16 bytes long.
Data: <( ±' > 28 88 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000021627B17CC0, 16 bytes long.
Data: < ±' > 00 88 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021627B10D70, 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 0x0000021627B17A90, 16 bytes long.
Data: <؇±' > D8 87 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021627B17680, 16 bytes long.
Data: <°‡±' > B0 87 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021627B17770, 16 bytes long.
Data: < ‡±' > 88 87 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021627B177C0, 16 bytes long.
Data: <`‡±' > 60 87 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021627B16FD0, 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 0x0000021627B17630, 16 bytes long.
Data: < ó¯' > 98 F3 AF 27 16 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021627B114F0, 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 0x0000021627B17BD0, 16 bytes long.
Data: <pó¯' > 70 F3 AF 27 16 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021627B17A40, 16 bytes long.
Data: <Hó¯' > 48 F3 AF 27 16 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021627B179F0, 16 bytes long.
Data: < ó¯' > 20 F3 AF 27 16 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021627B175E0, 16 bytes long.
Data: <øò¯' > F8 F2 AF 27 16 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021627B17E00, 16 bytes long.
Data: <Ðò¯' > D0 F2 AF 27 16 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021627B17590, 16 bytes long.
Data: <¨ò¯' > A8 F2 AF 27 16 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021627B10C50, 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 0x0000021627B18440, 16 bytes long.
Data: < ò¯' > 80 F2 AF 27 16 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021627AFF280, 320 bytes long.
Data: <@„±' P ±' > 40 84 B1 27 16 02 00 00 50 0C B1 27 16 02 00 00
{275} normal block at 0x0000021627B179A0, 16 bytes long.
Data: <@‡±' > 40 87 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021627B17AE0, 16 bytes long.
Data: < ‡±' > 18 87 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021627B10F50, 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 0x0000021627B18260, 16 bytes long.
Data: <ð†±' > F0 86 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021627B117F0, 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 0x0000021627B18170, 16 bytes long.
Data: <8†±' > 38 86 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021627B178B0, 16 bytes long.
Data: < †±' > 10 86 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021627B17E50, 16 bytes long.
Data: <è…±' > E8 85 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021627B17900, 16 bytes long.
Data: <À…±' > C0 85 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021627B183F0, 16 bytes long.
Data: < …±' > 98 85 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021627B17EF0, 16 bytes long.
Data: <p…±' > 70 85 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021627B17950, 16 bytes long.
Data: <°p±' > B0 70 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021627B170B0, 40 bytes long.
Data: <Py±' °° ) > 50 79 B1 27 16 02 00 00 B0 B0 90 29 16 02 00 00
{261} normal block at 0x0000021627B181C0, 16 bytes long.
Data: <P…±' > 50 85 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000021627B17540, 16 bytes long.
Data: <(…±' > 28 85 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021627B11550, 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 0x0000021627B18210, 16 bytes long.
Data: < …±' > 00 85 B1 27 16 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000021627B18500, 992 bytes long.
Data: < ‚±' P ±' > 10 82 B1 27 16 02 00 00 50 15 B1 27 16 02 00 00
{93} normal block at 0x0000021627B11490, 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 0x0000021627B0D4D0, 16 bytes long.
Data: <0æ¯' > 30 E6 AF 27 16 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000021627AFE630, 40 bytes long.
Data: <ÐÔ°' ±' > D0 D4 B0 27 16 02 00 00 90 14 B1 27 16 02 00 00
{70} normal block at 0x0000021627B0D5C0, 16 bytes long.
Data: < ê“Çö > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021627B0D520, 16 bytes long.
Data: <@é“Çö > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021627B0DE30, 16 bytes long.
Data: <øW Çö > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021627B0DA70, 16 bytes long.
Data: <ØW Çö > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021627B0DDE0, 16 bytes long.
Data: <P Çö > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021627B0D390, 16 bytes long.
Data: <0 Çö > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021627B0DD90, 16 bytes long.
Data: <à Çö > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021627B0D700, 16 bytes long.
Data: < Çö > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021627B0DED0, 16 bytes long.
Data: <p Çö > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021627B0D570, 16 bytes long.
Data: < ÀŽÇö > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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