Task 38644664
| Name | shp2_A20_A09_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5781_3 |
| Workunit | 31589690 |
| Created | 9 May 2026, 5:23:24 UTC |
| Sent | 9 May 2026, 5:23:27 UTC |
| Report deadline | 14 May 2026, 5:23:27 UTC |
| Received | 9 May 2026, 8:33:26 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 619022 |
| Run time | 29 min 1 sec |
| CPU time | 27 min 7 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,334.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 932.36 MB |
| Peak swap size | 7.51 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 <sporadic_ac>.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
01:04:13 (7316): wrapper (7.9.26016): starting
01:04:13 (7316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
01:04:18 (7316): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:04:18 (7316): 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
01:32:40 (7316): C:/Windows/system32/cmd.exe exited; CPU time 1627.328125
01:32:40 (7316): app exit status: 0x16
01:32:40 (7316): 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: 20320487 bytes.
Dumping objects ->
{3835310} normal block at 0x000001C7FA4058C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835299} normal block at 0x000001C7F8744D90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000001C7F8744CB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x000001C7F8744B60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000001C7F87448C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x000001C7FA3AB490, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000001C7FA3BFE20, 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) : {3835221} normal block at 0x000001C7F873A350, 8 bytes long.
Data: < ´øÇ > 00 00 B4 F8 C7 01 00 00
{3834573} normal block at 0x000001C7FA3C00E0, 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 0x000001C7F873ADF0, 8 bytes long.
Data: <À vøÇ > C0 98 76 F8 C7 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C7F8740770, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C7F8736190, 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 0x000001C7F8745700, 16 bytes long.
Data: < etøÇ > 88 65 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C7F8745CF0, 16 bytes long.
Data: <`etøÇ > 60 65 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C7F873FFA0, 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 0x000001C7F87453E0, 16 bytes long.
Data: <8etøÇ > 38 65 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C7F8745ED0, 16 bytes long.
Data: < etøÇ > 10 65 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C7F8745BB0, 16 bytes long.
Data: <èdtøÇ > E8 64 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C7F8746010, 16 bytes long.
Data: <ÀdtøÇ > C0 64 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C7F8744930, 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 0x000001C7F8745B60, 16 bytes long.
Data: < årøÇ > 98 E5 72 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C7F873FA00, 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 0x000001C7F87456B0, 16 bytes long.
Data: <pårøÇ > 70 E5 72 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C7F8745660, 16 bytes long.
Data: <HårøÇ > 48 E5 72 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C7F8745B10, 16 bytes long.
Data: < årøÇ > 20 E5 72 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C7F8745480, 16 bytes long.
Data: <øärøÇ > F8 E4 72 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C7F8745CA0, 16 bytes long.
Data: <ÐärøÇ > D0 E4 72 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C7F8745C50, 16 bytes long.
Data: <¨ärøÇ > A8 E4 72 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C7F873FB20, 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 0x000001C7F8745C00, 16 bytes long.
Data: < ärøÇ > 80 E4 72 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C7F872E480, 320 bytes long.
Data: < \tøÇ ûsøÇ > 00 5C 74 F8 C7 01 00 00 20 FB 73 F8 C7 01 00 00
{275} normal block at 0x000001C7F87455C0, 16 bytes long.
Data: < dtøÇ > A0 64 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C7F8745570, 16 bytes long.
Data: <xdtøÇ > 78 64 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C7F873F940, 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 0x000001C7F8745430, 16 bytes long.
Data: <PdtøÇ > 50 64 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C7F87400C0, 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 0x000001C7F8745AC0, 16 bytes long.
Data: < ctøÇ > 98 63 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C7F87459D0, 16 bytes long.
Data: <pctøÇ > 70 63 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C7F8746100, 16 bytes long.
Data: <HctøÇ > 48 63 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C7F8745980, 16 bytes long.
Data: < ctøÇ > 20 63 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C7F8745D40, 16 bytes long.
Data: <øbtøÇ > F8 62 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C7F87460B0, 16 bytes long.
Data: <ÐbtøÇ > D0 62 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C7F87461F0, 16 bytes long.
Data: < FtøÇ > 90 46 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C7F8744690, 40 bytes long.
Data: <ðatøÇ ´:úÇ > F0 61 74 F8 C7 01 00 00 90 B4 3A FA C7 01 00 00
{261} normal block at 0x000001C7F87454D0, 16 bytes long.
Data: <°btøÇ > B0 62 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C7F8745520, 16 bytes long.
Data: < btøÇ > 88 62 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C7F873FDC0, 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 0x000001C7F8745D90, 16 bytes long.
Data: <`btøÇ > 60 62 74 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C7F8746260, 992 bytes long.
Data: < ]tøÇ ÀýsøÇ > 90 5D 74 F8 C7 01 00 00 C0 FD 73 F8 C7 01 00 00
{93} normal block at 0x000001C7F873F8E0, 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 0x000001C7F873AEE0, 16 bytes long.
Data: <pÀrøÇ > 70 C0 72 F8 C7 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001C7F872C070, 40 bytes long.
Data: <à®søÇ àøsøÇ > E0 AE 73 F8 C7 01 00 00 E0 F8 73 F8 C7 01 00 00
{70} normal block at 0x000001C7F873ADA0, 16 bytes long.
Data: < êÎËö > 80 EA CE CB F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C7F873AA80, 16 bytes long.
Data: <@éÎËö > 40 E9 CE CB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C7F873A9E0, 16 bytes long.
Data: <øWËËö > F8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C7F873AE90, 16 bytes long.
Data: <ØWËËö > D8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C7F873A620, 16 bytes long.
Data: <P ËËö > 50 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C7F873AB20, 16 bytes long.
Data: <0 ËËö > 30 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C7F873A8A0, 16 bytes long.
Data: <à ËËö > E0 02 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C7F873A850, 16 bytes long.
Data: < ËËö > 10 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C7F873A8F0, 16 bytes long.
Data: <p ËËö > 70 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C7F873A5D0, 16 bytes long.
Data: < ÀÉËö > 18 C0 C9 CB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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