Task 38643032
| Name | shp2_A12_A02_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5050_0 |
| Workunit | 31589653 |
| Created | 7 May 2026, 10:38:34 UTC |
| Sent | 7 May 2026, 10:38:38 UTC |
| Report deadline | 12 May 2026, 10:38:38 UTC |
| Received | 7 May 2026, 11:06:45 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 644117 |
| Run time | 18 min 51 sec |
| CPU time | 17 min 19 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 3,039.76 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 767.69 MB |
| Peak swap size | 8.36 GB |
| Peak disk usage | 3.99 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:48:00 (33812): wrapper (7.9.26016): starting
04:48:00 (33812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
04:48:01 (33812): Library/usr/bin/tar.exe exited; CPU time 0.031250
04:48:01 (33812): 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
05:05:36 (33812): C:/Windows/system32/cmd.exe exited; CPU time 1039.937500
05:05:36 (33812): app exit status: 0x16
05:05:36 (33812): 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: 21655361 bytes.
Dumping objects ->
{3835505} normal block at 0x000001AD2B9348A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835494} normal block at 0x000001AD2B934F30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835483} normal block at 0x000001AD2B934BB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835472} normal block at 0x000001AD2B934B40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835461} normal block at 0x000001AD2B9349F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835430} normal block at 0x000001AD2D6C9800, 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) : {3835417} normal block at 0x000001AD2B92D620, 8 bytes long.
Data: < +­ > 00 00 90 2B AD 01 00 00
{3833957} normal block at 0x000001AD2B92D260, 8 bytes long.
Data: < Jr-­ > 20 4A 72 2D AD 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001AD2B921250, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001AD2B922530, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001AD2B936130, 16 bytes long.
Data: < g“+­ > 98 67 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001AD2B9360E0, 16 bytes long.
Data: <pg“+­ > 70 67 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001AD2B931340, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001AD2B9359B0, 16 bytes long.
Data: <Hg“+­ > 48 67 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AD2B936090, 16 bytes long.
Data: < g“+­ > 20 67 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001AD2B935D20, 16 bytes long.
Data: <øf“+­ > F8 66 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AD2B936400, 16 bytes long.
Data: <Ðf“+­ > D0 66 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001AD2B934DE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001AD2B935690, 16 bytes long.
Data: <øð‘+­ > F8 F0 91 2B AD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001AD2B930B00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001AD2B935780, 16 bytes long.
Data: <Ðð‘+­ > D0 F0 91 2B AD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AD2B935FF0, 16 bytes long.
Data: <¨ð‘+­ > A8 F0 91 2B AD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001AD2B935B90, 16 bytes long.
Data: < ð‘+­ > 80 F0 91 2B AD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AD2B936360, 16 bytes long.
Data: <Xð‘+­ > 58 F0 91 2B AD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AD2B936220, 16 bytes long.
Data: <0ð‘+­ > 30 F0 91 2B AD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AD2B935FA0, 16 bytes long.
Data: < ð‘+­ > 08 F0 91 2B AD 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001AD2B9309E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001AD2B935A50, 16 bytes long.
Data: <àï‘+­ > E0 EF 91 2B AD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001AD2B91EFE0, 320 bytes long.
Data: <PZ“+­ à “+­ > 50 5A 93 2B AD 01 00 00 E0 09 93 2B AD 01 00 00
{274} normal block at 0x000001AD2B936270, 16 bytes long.
Data: <°f“+­ > B0 66 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AD2B935EB0, 16 bytes long.
Data: < f“+­ > 88 66 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001AD2B9313A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001AD2B935F50, 16 bytes long.
Data: <`f“+­ > 60 66 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001AD2B930500, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001AD2B935C30, 16 bytes long.
Data: <¨e“+­ > A8 65 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AD2B935730, 16 bytes long.
Data: < e“+­ > 80 65 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AD2B935AA0, 16 bytes long.
Data: <Xe“+­ > 58 65 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AD2B9355F0, 16 bytes long.
Data: <0e“+­ > 30 65 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AD2B9357D0, 16 bytes long.
Data: < e“+­ > 08 65 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001AD2B9355A0, 16 bytes long.
Data: <àd“+­ > E0 64 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AD2B9363B0, 16 bytes long.
Data: <ÀN“+­ > C0 4E 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001AD2B934EC0, 40 bytes long.
Data: <°c“+­ l-­ > B0 63 93 2B AD 01 00 00 00 98 6C 2D AD 01 00 00
{260} normal block at 0x000001AD2B935960, 16 bytes long.
Data: <Àd“+­ > C0 64 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AD2B935640, 16 bytes long.
Data: < d“+­ > 98 64 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001AD2B9310A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001AD2B935BE0, 16 bytes long.
Data: <pd“+­ > 70 64 93 2B AD 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001AD2B936470, 992 bytes long.
Data: <à[“+­   “+­ > E0 5B 93 2B AD 01 00 00 A0 10 93 2B AD 01 00 00
{92} normal block at 0x000001AD2B930560, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001AD2B92DA80, 16 bytes long.
Data: <pì‘+­ > 70 EC 91 2B AD 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001AD2B91EC70, 40 bytes long.
Data: < Ú’+­ ` “+­ > 80 DA 92 2B AD 01 00 00 60 05 93 2B AD 01 00 00
{69} normal block at 0x000001AD2B92D210, 16 bytes long.
Data: < ê ìö > 80 EA 18 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001AD2B92D5D0, 16 bytes long.
Data: <@é ìö > 40 E9 18 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001AD2B92DA30, 16 bytes long.
Data: <øW ìö > F8 57 15 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AD2B92D990, 16 bytes long.
Data: <ØW ìö > D8 57 15 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AD2B92D800, 16 bytes long.
Data: <P ìö > 50 04 15 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AD2B92D0D0, 16 bytes long.
Data: <0 ìö > 30 04 15 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AD2B92D7B0, 16 bytes long.
Data: <à ìö > E0 02 15 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AD2B92DD50, 16 bytes long.
Data: < ìö > 10 04 15 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AD2B92DCB0, 16 bytes long.
Data: <p ìö > 70 04 15 EC F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001AD2B92D760, 16 bytes long.
Data: < À ìö > 18 C0 13 EC F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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