Task 38644185
| Name | shp2_A08_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9948_6 |
| Workunit | 31589630 |
| Created | 8 May 2026, 7:09:53 UTC |
| Sent | 8 May 2026, 7:09:56 UTC |
| Report deadline | 13 May 2026, 7:09:56 UTC |
| Received | 8 May 2026, 7:45:03 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651346 |
| Run time | 9 min 51 sec |
| CPU time | 8 min 21 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 | 761.89 MB |
| Peak swap size | 13.08 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>
02:35:28 (16776): wrapper (7.9.26016): starting
02:35:28 (16776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
02:35:29 (16776): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:35:29 (16776): 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
02:44:45 (16776): C:/Windows/system32/cmd.exe exited; CPU time 501.312500
02:44:45 (16776): app exit status: 0x16
02:44:45 (16776): 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: 6472607 bytes.
Dumping objects ->
{3835565} normal block at 0x0000021F94DC2D90, 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 0x0000021F94DC2D20, 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 0x0000021F94DC3030, 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 0x0000021F94DC31F0, 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 0x0000021F94DC2F50, 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 0x0000021F96B172E0, 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 0x0000021F94DC0060, 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 0x0000021F94DBD410, 8 bytes long.
Data: < • > 00 00 19 95 1F 02 00 00
{3834699} normal block at 0x0000021F94DC3390, 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 0x0000021F94DBDB40, 8 bytes long.
Data: < Þ” > 00 99 DE 94 1F 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000021F94DB05B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021F94DB1EC0, 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 0x0000021F94DC37D0, 16 bytes long.
Data: < NÜ” > 18 4E DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021F94DC44A0, 16 bytes long.
Data: <ðMÜ” > F0 4D DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021F94DC0820, 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 0x0000021F94DC3FA0, 16 bytes long.
Data: <ÈMÜ” > C8 4D DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021F94DC3780, 16 bytes long.
Data: < MÜ” > A0 4D DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021F94DC4130, 16 bytes long.
Data: <xMÜ” > 78 4D DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021F94DC4090, 16 bytes long.
Data: <PMÜ” > 50 4D DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021F94DAADC0, 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 0x0000021F94DC3B90, 16 bytes long.
Data: < ïÚ” > 98 EF DA 94 1F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021F94DC0460, 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 0x0000021F94DC3F50, 16 bytes long.
Data: <pïÚ” > 70 EF DA 94 1F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021F94DC3AF0, 16 bytes long.
Data: <HïÚ” > 48 EF DA 94 1F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021F94DC39B0, 16 bytes long.
Data: < ïÚ” > 20 EF DA 94 1F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021F94DC3960, 16 bytes long.
Data: <øîÚ” > F8 EE DA 94 1F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021F94DC3730, 16 bytes long.
Data: <ÐîÚ” > D0 EE DA 94 1F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021F94DC3AA0, 16 bytes long.
Data: <¨îÚ” > A8 EE DA 94 1F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021F94DC1000, 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 0x0000021F94DC4040, 16 bytes long.
Data: < îÚ” > 80 EE DA 94 1F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021F94DAEE80, 320 bytes long.
Data: <@@Ü” Ü” > 40 40 DC 94 1F 02 00 00 00 10 DC 94 1F 02 00 00
{271} normal block at 0x0000021F94DC3D70, 16 bytes long.
Data: <0MÜ” > 30 4D DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021F94DC3910, 16 bytes long.
Data: < MÜ” > 08 4D DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021F94DC0400, 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 0x0000021F94DC4400, 16 bytes long.
Data: <àLÜ” > E0 4C DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021F94DC0220, 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 0x0000021F94DC3FF0, 16 bytes long.
Data: <(LÜ” > 28 4C DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021F94DC3820, 16 bytes long.
Data: < LÜ” > 00 4C DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021F94DC3B40, 16 bytes long.
Data: <ØKÜ” > D8 4B DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021F94DC4630, 16 bytes long.
Data: <°KÜ” > B0 4B DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021F94DC4180, 16 bytes long.
Data: < KÜ” > 88 4B DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021F94DC38C0, 16 bytes long.
Data: <`KÜ” > 60 4B DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021F94DC3E60, 16 bytes long.
Data: <@ÃÚ” > 40 C3 DA 94 1F 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000021F94DAC340, 40 bytes long.
Data: <`>Ü” àr±– > 60 3E DC 94 1F 02 00 00 E0 72 B1 96 1F 02 00 00
{257} normal block at 0x0000021F94DC3C80, 16 bytes long.
Data: <@KÜ” > 40 4B DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000021F94DC4220, 16 bytes long.
Data: < KÜ” > 18 4B DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000021F94DC1060, 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 0x0000021F94DC4590, 16 bytes long.
Data: <ðJÜ” > F0 4A DC 94 1F 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000021F94DC4AF0, 992 bytes long.
Data: < EÜ” ` Ü” > 90 45 DC 94 1F 02 00 00 60 10 DC 94 1F 02 00 00
{89} normal block at 0x0000021F94DC0F40, 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 0x0000021F94DBD7D0, 16 bytes long.
Data: < ºÚ” > 00 BA DA 94 1F 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000021F94DABA00, 40 bytes long.
Data: <Ð×Û” @ Ü” > D0 D7 DB 94 1F 02 00 00 40 0F DC 94 1F 02 00 00
{66} normal block at 0x0000021F94DBCE20, 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 0x0000021F94DBD140, 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 0x0000021F94DBD730, 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 0x0000021F94DBCF10, 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 0x0000021F94DBCDD0, 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 0x0000021F94DBD6E0, 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 0x0000021F94DBD870, 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 0x0000021F94DBDBE0, 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 0x0000021F94DBD500, 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 0x0000021F94DBDA00, 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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