Task 38643951
| Name | shp2_A24_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2946_6 |
| Workunit | 31589751 |
| Created | 7 May 2026, 23:33:46 UTC |
| Sent | 7 May 2026, 23:33:51 UTC |
| Report deadline | 12 May 2026, 23:33:51 UTC |
| Received | 7 May 2026, 23:49:45 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648153 |
| Run time | 8 min 14 sec |
| CPU time | 4 min 18 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,743.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 794.94 MB |
| Peak swap size | 7.06 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:42:10 (48556): wrapper (7.9.26016): starting
18:42:10 (48556): 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
18:42:16 (48556): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:42:16 (48556): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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
18:47:44 (48556): C:/Windows/system32/cmd.exe exited; CPU time 258.921875
18:47:44 (48556): app exit status: 0x16
18:47:44 (48556): 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: 8740317 bytes.
Dumping objects ->
{3835247} normal block at 0x000002D001A5E120, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x000002D001A5D9B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x000002D001A5DB70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835214} normal block at 0x000002D001A5DA20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835203} normal block at 0x000002D001A5DDA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835172} normal block at 0x000002D003650D50, 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) : {3835159} normal block at 0x000002D001A2A6B0, 8 bytes long.
Data: < î Ð > 00 00 EE 01 D0 02 00 00
{3833975} normal block at 0x000002D001A2A520, 8 bytes long.
Data: <pæ¡ Ð > 70 E6 A1 01 D0 02 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000002D001A21E20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000002D001A22B50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{303} normal block at 0x000002D001A39B60, 16 bytes long.
Data: < ££ Ð > 08 A3 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000002D001A39110, 16 bytes long.
Data: <ࢣ Р> E0 A2 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000002D001A30CB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{300} normal block at 0x000002D001A39570, 16 bytes long.
Data: <¸¢£ Ð > B8 A2 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002D001A39390, 16 bytes long.
Data: < ¢£ Ð > 90 A2 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002D001A39340, 16 bytes long.
Data: <h¢£ Ð > 68 A2 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002D001A39C00, 16 bytes long.
Data: <@¢£ Ð > 40 A2 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002D001A31A50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{295} normal block at 0x000002D001A39DE0, 16 bytes long.
Data: <È ¢ Ð > C8 01 A2 01 D0 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002D001A31310, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x000002D001A39BB0, 16 bytes long.
Data: <  ¢ Ð > A0 01 A2 01 D0 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002D001A39930, 16 bytes long.
Data: <x ¢ Ð > 78 01 A2 01 D0 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002D001A398E0, 16 bytes long.
Data: <P ¢ Ð > 50 01 A2 01 D0 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002D001A39430, 16 bytes long.
Data: <( ¢ Ð > 28 01 A2 01 D0 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002D001A39A20, 16 bytes long.
Data: < ¢ Ð > 00 01 A2 01 D0 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002D001A39840, 16 bytes long.
Data: <Ø ¢ Ð > D8 00 A2 01 D0 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002D001A30BF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{285} normal block at 0x000002D001A397F0, 16 bytes long.
Data: <° ¢ Ð > B0 00 A2 01 D0 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002D001A200B0, 320 bytes long.
Data: <ð—£ Ð ð £ Ð > F0 97 A3 01 D0 02 00 00 F0 0B A3 01 D0 02 00 00
{283} normal block at 0x000002D001A39020, 16 bytes long.
Data: < ¢£ Ð > 20 A2 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002D001A39F70, 16 bytes long.
Data: <ø¡£ Ð > F8 A1 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002D001A31490, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{280} normal block at 0x000002D001A39ED0, 16 bytes long.
Data: <С£ Ð > D0 A1 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002D001A30E90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{278} normal block at 0x000002D001A392A0, 16 bytes long.
Data: < ¡£ Ð > 18 A1 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002D001A39890, 16 bytes long.
Data: <ð £ Ð > F0 A0 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002D001A397A0, 16 bytes long.
Data: <È £ Ð > C8 A0 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002D001A393E0, 16 bytes long.
Data: <  £ Ð > A0 A0 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002D001A394D0, 16 bytes long.
Data: <x £ Ð > 78 A0 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002D001A39070, 16 bytes long.
Data: <P £ Ð > 50 A0 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002D001A39D90, 16 bytes long.
Data: <ð £ Ð > F0 1C A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002D001A31CF0, 40 bytes long.
Data: < £ Ð P e Ð > 90 9D A3 01 D0 02 00 00 50 0D 65 03 D0 02 00 00
{269} normal block at 0x000002D001A39660, 16 bytes long.
Data: <0 £ Ð > 30 A0 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002D001A39160, 16 bytes long.
Data: <  £ Ð > 08 A0 A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002D001A309B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x000002D001A39E30, 16 bytes long.
Data: <àŸ£ Ð > E0 9F A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002D001A39FE0, 992 bytes long.
Data: <0ž£ Ð ° £ Ð > 30 9E A3 01 D0 02 00 00 B0 09 A3 01 D0 02 00 00
{101} normal block at 0x000002D001A31730, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{100} normal block at 0x000002D001A2A480, 16 bytes long.
Data: <Ð £ Ð > D0 1D A3 01 D0 02 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x000002D001A31DD0, 40 bytes long.
Data: < ¤¢ Ð 0 £ Ð > 80 A4 A2 01 D0 02 00 00 30 17 A3 01 D0 02 00 00
{78} normal block at 0x000002D001A2B3D0, 16 bytes long.
Data: < ê\±÷ > 80 EA 5C B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000002D001A2B380, 16 bytes long.
Data: <@é\±÷ > 40 E9 5C B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000002D001A2B1F0, 16 bytes long.
Data: <øWY±÷ > F8 57 59 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002D001A2A980, 16 bytes long.
Data: <ØWY±÷ > D8 57 59 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002D001A2A8E0, 16 bytes long.
Data: <P Y±÷ > 50 04 59 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002D001A2B330, 16 bytes long.
Data: <0 Y±÷ > 30 04 59 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002D001A2A660, 16 bytes long.
Data: <à Y±÷ > E0 02 59 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002D001A2A610, 16 bytes long.
Data: < Y±÷ > 10 04 59 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002D001A2A9D0, 16 bytes long.
Data: <p Y±÷ > 70 04 59 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002D001A2B1A0, 16 bytes long.
Data: < ÀW±÷ > 18 C0 57 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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