Task 38643339
| Name | shp2_A08_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7603_3 |
| Workunit | 31589631 |
| Created | 7 May 2026, 12:39:36 UTC |
| Sent | 7 May 2026, 12:40:02 UTC |
| Report deadline | 12 May 2026, 12:40:02 UTC |
| Received | 7 May 2026, 12:58:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631624 |
| Run time | 14 min 36 sec |
| CPU time | 4 min 19 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.76 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 758.67 MB |
| Peak swap size | 13.33 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 (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:41:42 (48840): wrapper (7.9.26016): starting
07:41:42 (48840): 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
07:41:43 (48840): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:41:43 (48840): 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
07:56:25 (48840): C:/Windows/system32/cmd.exe exited; CPU time 259.484375
07:56:25 (48840): app exit status: 0x16
07:56:25 (48840): 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: 17505333 bytes.
Dumping objects ->
{3835313} normal block at 0x000001B64BD80AE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835302} normal block at 0x000001B64BD81090, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835291} normal block at 0x000001B64BD80840, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835280} normal block at 0x000001B64BD807D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835269} normal block at 0x000001B64BD816B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835238} normal block at 0x000001B64BE2C020, 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) : {3835225} normal block at 0x000001B64A0FACB0, 8 bytes long.
Data: < ÄK¶ > 00 00 C4 4B B6 01 00 00
{3833955} normal block at 0x000001B64A0FAF80, 8 bytes long.
Data: <@Ä J¶ > 40 C4 0E 4A B6 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B64A0EF130, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: < ; J¶ > 90 3B 10 4A B6 01 00 00 00 00 00 00 00 00 00 00
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Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001B64A102750, 16 bytes long.
Data: <è³ J¶ > E8 B3 0E 4A B6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B64A0FDEF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001B64A1026B0, 16 bytes long.
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{281} normal block at 0x000001B64A102980, 16 bytes long.
Data: < ³ J¶ > 98 B3 0E 4A B6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B64A102FC0, 16 bytes long.
Data: <p³ J¶ > 70 B3 0E 4A B6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B64A102F70, 16 bytes long.
Data: <H³ J¶ > 48 B3 0E 4A B6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B64A103010, 16 bytes long.
Data: < ³ J¶ > 20 B3 0E 4A B6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B64A102CA0, 16 bytes long.
Data: <ø² J¶ > F8 B2 0E 4A B6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B64A0FDFB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001B64A102610, 16 bytes long.
Data: <в J¶ > D0 B2 0E 4A B6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B64A0EB2D0, 320 bytes long.
Data: < & J¶ °ß J¶ > 10 26 10 4A B6 01 00 00 B0 DF 0F 4A B6 01 00 00
{273} normal block at 0x000001B64A102F20, 16 bytes long.
Data: <p; J¶ > 70 3B 10 4A B6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B64A103150, 16 bytes long.
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{271} normal block at 0x000001B64A0FE0D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001B64A102DE0, 16 bytes long.
Data: < ; J¶ > 20 3B 10 4A B6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B64A0FE5B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001B64A1032E0, 16 bytes long.
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{267} normal block at 0x000001B64A1034C0, 16 bytes long.
Data: <@: J¶ > 40 3A 10 4A B6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B64A102660, 16 bytes long.
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{265} normal block at 0x000001B64A103100, 16 bytes long.
Data: <ð9 J¶ > F0 39 10 4A B6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B64A1030B0, 16 bytes long.
Data: <È9 J¶ > C8 39 10 4A B6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B64A102C50, 16 bytes long.
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{261} normal block at 0x000001B64A103420, 16 bytes long.
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{260} normal block at 0x000001B64A0FCEE0, 40 bytes long.
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{259} normal block at 0x000001B64A1031A0, 16 bytes long.
Data: < 9 J¶ > 80 39 10 4A B6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B64A102D40, 16 bytes long.
Data: <X9 J¶ > 58 39 10 4A B6 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B64A0FED30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001B64A103240, 16 bytes long.
Data: <09 J¶ > 30 39 10 4A B6 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B64A103930, 992 bytes long.
Data: <@2 J¶ 0í J¶ > 40 32 10 4A B6 01 00 00 30 ED 0F 4A B6 01 00 00
{91} normal block at 0x000001B64A0FE910, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001B64A0FA7B0, 16 bytes long.
Data: <°Ì J¶ > B0 CC 0F 4A B6 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001B64A0FCCB0, 40 bytes long.
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{68} normal block at 0x000001B64A0FA8F0, 16 bytes long.
Data: < êT ÷ > 80 EA 54 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B64A0FB480, 16 bytes long.
Data: <@éT ÷ > 40 E9 54 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B64A0FB390, 16 bytes long.
Data: <øWQ ÷ > F8 57 51 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B64A0FB5C0, 16 bytes long.
Data: <ØWQ ÷ > D8 57 51 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B64A0FB700, 16 bytes long.
Data: <P Q ÷ > 50 04 51 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B64A0FB6B0, 16 bytes long.
Data: <0 Q ÷ > 30 04 51 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B64A0FB200, 16 bytes long.
Data: <à Q ÷ > E0 02 51 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B64A0FAA30, 16 bytes long.
Data: < Q ÷ > 10 04 51 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B64A0FB110, 16 bytes long.
Data: <p Q ÷ > 70 04 51 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B64A0FB070, 16 bytes long.
Data: < ÀO ÷ > 18 C0 4F 08 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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