Task 38643959
| Name | shp2_A24_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2946_7 |
| Workunit | 31589751 |
| Created | 7 May 2026, 23:49:46 UTC |
| Sent | 7 May 2026, 23:49:54 UTC |
| Report deadline | 12 May 2026, 23:49:54 UTC |
| Received | 8 May 2026, 5:24:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651346 |
| Run time | 2 min 1 sec |
| CPU time | 1 min 12 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,331.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 752.64 MB |
| Peak swap size | 13.07 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:22:42 (15772): wrapper (7.9.26016): starting
00:22:42 (15772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
00:22:43 (15772): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:22:43 (15772): 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
00:24:10 (15772): C:/Windows/system32/cmd.exe exited; CPU time 72.781250
00:24:10 (15772): app exit status: 0x16
00:24:10 (15772): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 1060437 bytes.
Dumping objects ->
{3835565} normal block at 0x000001CB5DCA3030, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835554} normal block at 0x000001CB5DCA2FC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835543} normal block at 0x000001CB5DCA31F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835532} normal block at 0x000001CB5DCA2F50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835521} normal block at 0x000001CB5DCA2EE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835490} normal block at 0x000001CB5FAA4A60, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835479} normal block at 0x000001CB5FA525A0, 235 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) : {3835476} normal block at 0x000001CB5DC9D7D0, 8 bytes long.
Data: < ^Ë > 00 00 14 5E CB 01 00 00
{3834699} normal block at 0x000001CB5FA52A60, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000001CB5DC9D690, 8 bytes long.
Data: <@3°_Ë > 40 33 B0 5F CB 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001CB5DC90E70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CB5DC91B60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001CB5DCA3DC0, 16 bytes long.
Data: < NÊ]Ë > 18 4E CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CB5DCA45E0, 16 bytes long.
Data: <ðMÊ]Ë > F0 4D CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CB5DCA0EE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001CB5DCA3AA0, 16 bytes long.
Data: <ÈMÊ]Ë > C8 4D CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CB5DCA4130, 16 bytes long.
Data: < MÊ]Ë > A0 4D CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CB5DCA3870, 16 bytes long.
Data: <xMÊ]Ë > 78 4D CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CB5DCA3D20, 16 bytes long.
Data: <PMÊ]Ë > 50 4D CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CB5DC8ADC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001CB5DCA3820, 16 bytes long.
Data: < ïÈ]Ë > 98 EF C8 5D CB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CB5DCA08E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001CB5DCA3AF0, 16 bytes long.
Data: <pïÈ]Ë > 70 EF C8 5D CB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CB5DCA4630, 16 bytes long.
Data: <HïÈ]Ë > 48 EF C8 5D CB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CB5DCA4180, 16 bytes long.
Data: < ïÈ]Ë > 20 EF C8 5D CB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CB5DCA37D0, 16 bytes long.
Data: <øîÈ]Ë > F8 EE C8 5D CB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CB5DCA3C80, 16 bytes long.
Data: <ÐîÈ]Ë > D0 EE C8 5D CB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CB5DCA3780, 16 bytes long.
Data: <¨îÈ]Ë > A8 EE C8 5D CB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CB5DCA07C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001CB5DCA3C30, 16 bytes long.
Data: < îÈ]Ë > 80 EE C8 5D CB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CB5DC8EE80, 320 bytes long.
Data: <0<Ê]Ë À Ê]Ë > 30 3C CA 5D CB 01 00 00 C0 07 CA 5D CB 01 00 00
{271} normal block at 0x000001CB5DCA3EB0, 16 bytes long.
Data: <0MÊ]Ë > 30 4D CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CB5DCA4450, 16 bytes long.
Data: < MÊ]Ë > 08 4D CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CB5DCA0760, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001CB5DCA3CD0, 16 bytes long.
Data: <àLÊ]Ë > E0 4C CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CB5DCA1000, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001CB5DCA3B40, 16 bytes long.
Data: <(LÊ]Ë > 28 4C CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CB5DCA4090, 16 bytes long.
Data: < LÊ]Ë > 00 4C CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CB5DCA3E10, 16 bytes long.
Data: <ØKÊ]Ë > D8 4B CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CB5DCA3910, 16 bytes long.
Data: <°KÊ]Ë > B0 4B CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CB5DCA4220, 16 bytes long.
Data: < KÊ]Ë > 88 4B CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CB5DCA39B0, 16 bytes long.
Data: <`KÊ]Ë > 60 4B CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CB5DCA3BE0, 16 bytes long.
Data: <@ÃÈ]Ë > 40 C3 C8 5D CB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CB5DC8C340, 40 bytes long.
Data: <à;Ê]Ë `Jª_Ë > E0 3B CA 5D CB 01 00 00 60 4A AA 5F CB 01 00 00
{257} normal block at 0x000001CB5DCA4590, 16 bytes long.
Data: <@KÊ]Ë > 40 4B CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001CB5DCA3FA0, 16 bytes long.
Data: < KÊ]Ë > 18 4B CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001CB5DCA0FA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001CB5DCA3A00, 16 bytes long.
Data: <ðJÊ]Ë > F0 4A CA 5D CB 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001CB5DCA4AF0, 992 bytes long.
Data: < :Ê]Ë   Ê]Ë > 00 3A CA 5D CB 01 00 00 A0 0F CA 5D CB 01 00 00
{89} normal block at 0x000001CB5DCA0CA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001CB5DC9DB40, 16 bytes long.
Data: < ºÈ]Ë > 00 BA C8 5D CB 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001CB5DC8BA00, 40 bytes long.
Data: <@ÛÉ]Ë   Ê]Ë > 40 DB C9 5D CB 01 00 00 A0 0C CA 5D CB 01 00 00
{66} normal block at 0x000001CB5DC9D280, 16 bytes long.
Data: < ê Ò÷ > 80 EA A0 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CB5DC9D730, 16 bytes long.
Data: <@é Ò÷ > 40 E9 A0 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CB5DC9DAF0, 16 bytes long.
Data: <øW Ò÷ > F8 57 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CB5DC9DB90, 16 bytes long.
Data: <ØW Ò÷ > D8 57 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CB5DC9DAA0, 16 bytes long.
Data: <P Ò÷ > 50 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CB5DC9DCD0, 16 bytes long.
Data: <0 Ò÷ > 30 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CB5DC9D5F0, 16 bytes long.
Data: <à Ò÷ > E0 02 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001CB5DC9D500, 16 bytes long.
Data: < Ò÷ > 10 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001CB5DC9D8C0, 16 bytes long.
Data: <p Ò÷ > 70 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001CB5DC9CD80, 16 bytes long.
Data: < À›Ò÷ > 18 C0 9B D2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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