Task 38607431
| Name | hif2a_A26_A16_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND1183_0 |
| Workunit | 31560921 |
| Created | 14 Apr 2026, 10:31:39 UTC |
| Sent | 14 Apr 2026, 10:31:50 UTC |
| Report deadline | 19 Apr 2026, 10:31:50 UTC |
| Received | 14 Apr 2026, 12:19:35 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 580417 |
| Run time | 1 hours 45 min 42 sec |
| CPU time | 1 hours 44 min 41 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,069.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 469.72 MB |
| Peak swap size | 6.46 GB |
| Peak disk usage | 2.89 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>
06:32:49 (16792): wrapper (7.9.26016): starting
06:32:49 (16792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A16_0.pdb
QB_A26_A16_0.xml
QB_A26_A16.inpcrd
QB_A26_A16_input.yaml
QB_A26_A16.pdb
QB_A26_A16.prmtop
QB_A26_A16_sys.xml
run.bat
run.sh
06:32:50 (16792): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:32:50 (16792): 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
08:17:41 (16792): C:/Windows/system32/cmd.exe exited; CPU time 6281.000000
08:17:41 (16792): app exit status: 0x16
08:17:41 (16792): 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: 102398699 bytes.
Dumping objects ->
{3835463} normal block at 0x000001A183A471A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835452} normal block at 0x000001A183A46DB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835441} normal block at 0x000001A183A46C60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835430} normal block at 0x000001A183A46BF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835419} normal block at 0x000001A183A47130, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835388} normal block at 0x000001A1858788B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835377} normal block at 0x000001A18588F190, 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) : {3835374} normal block at 0x000001A183A3E010, 8 bytes long.
Data: < ^…¡ > 00 00 5E 85 A1 01 00 00
{3834652} normal block at 0x000001A18588FA80, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001A183A3DBB0, 8 bytes long.
Data: <ðæ …¡ > F0 E6 88 85 A1 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A183A316C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A183A32B70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001A183A45560, 16 bytes long.
Data: <Èi¤ƒ¡ > C8 69 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A183A45470, 16 bytes long.
Data: < i¤ƒ¡ > A0 69 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A183A3FF50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001A183A45FB0, 16 bytes long.
Data: <xi¤ƒ¡ > 78 69 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A183A460A0, 16 bytes long.
Data: <Pi¤ƒ¡ > 50 69 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A183A46140, 16 bytes long.
Data: <(i¤ƒ¡ > 28 69 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A183A458D0, 16 bytes long.
Data: < i¤ƒ¡ > 00 69 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A183A46D40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001A183A45880, 16 bytes long.
Data: < £ƒ¡ > 88 0B A3 83 A1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A183A3FA10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001A183A45E20, 16 bytes long.
Data: <` £ƒ¡ > 60 0B A3 83 A1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A183A45BF0, 16 bytes long.
Data: <8 £ƒ¡ > 38 0B A3 83 A1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A183A453D0, 16 bytes long.
Data: < £ƒ¡ > 10 0B A3 83 A1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A183A454C0, 16 bytes long.
Data: <è £ƒ¡ > E8 0A A3 83 A1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A183A45740, 16 bytes long.
Data: <À £ƒ¡ > C0 0A A3 83 A1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A183A45C40, 16 bytes long.
Data: < £ƒ¡ > 98 0A A3 83 A1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A183A400D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001A183A45D30, 16 bytes long.
Data: <p £ƒ¡ > 70 0A A3 83 A1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A183A30A70, 320 bytes long.
Data: <0]¤ƒ¡ Ð ¤ƒ¡ > 30 5D A4 83 A1 01 00 00 D0 00 A4 83 A1 01 00 00
{274} normal block at 0x000001A183A457E0, 16 bytes long.
Data: <àh¤ƒ¡ > E0 68 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A183A45A60, 16 bytes long.
Data: <¸h¤ƒ¡ > B8 68 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A183A3F950, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001A183A45420, 16 bytes long.
Data: < h¤ƒ¡ > 90 68 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A183A40010, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001A183A45830, 16 bytes long.
Data: <Øg¤ƒ¡ > D8 67 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A183A452E0, 16 bytes long.
Data: <°g¤ƒ¡ > B0 67 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A183A45380, 16 bytes long.
Data: < g¤ƒ¡ > 88 67 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A183A46050, 16 bytes long.
Data: <`g¤ƒ¡ > 60 67 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A183A45BA0, 16 bytes long.
Data: <8g¤ƒ¡ > 38 67 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A183A45790, 16 bytes long.
Data: < g¤ƒ¡ > 10 67 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A183A459C0, 16 bytes long.
Data: <°Ö¢ƒ¡ > B0 D6 A2 83 A1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A183A2D6B0, 40 bytes long.
Data: <ÀY¤ƒ¡ ° ‡…¡ > C0 59 A4 83 A1 01 00 00 B0 88 87 85 A1 01 00 00
{260} normal block at 0x000001A183A456F0, 16 bytes long.
Data: <ðf¤ƒ¡ > F0 66 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A183A45F10, 16 bytes long.
Data: <Èf¤ƒ¡ > C8 66 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A183A3FFB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001A183A45DD0, 16 bytes long.
Data: < f¤ƒ¡ > A0 66 A4 83 A1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001A183A466A0, 992 bytes long.
Data: <Ð]¤ƒ¡ °ÿ£ƒ¡ > D0 5D A4 83 A1 01 00 00 B0 FF A3 83 A1 01 00 00
{92} normal block at 0x000001A183A3FD10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001A183A3DC00, 16 bytes long.
Data: <ÀÊ¢ƒ¡ > C0 CA A2 83 A1 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001A183A2CAC0, 40 bytes long.
Data: < Ü£ƒ¡ ý£ƒ¡ > 00 DC A3 83 A1 01 00 00 10 FD A3 83 A1 01 00 00
{69} normal block at 0x000001A183A3D6B0, 16 bytes long.
Data: < êÏ`÷ > 80 EA CF 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A183A3E4C0, 16 bytes long.
Data: <@éÏ`÷ > 40 E9 CF 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A183A3D9D0, 16 bytes long.
Data: <øWÌ`÷ > F8 57 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A183A3DB60, 16 bytes long.
Data: <ØWÌ`÷ > D8 57 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A183A3E2E0, 16 bytes long.
Data: <P Ì`÷ > 50 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A183A3E380, 16 bytes long.
Data: <0 Ì`÷ > 30 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A183A3E330, 16 bytes long.
Data: <à Ì`÷ > E0 02 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A183A3D980, 16 bytes long.
Data: < Ì`÷ > 10 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A183A3DA70, 16 bytes long.
Data: <p Ì`÷ > 70 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A183A3DB10, 16 bytes long.
Data: < ÀÊ`÷ > 18 C0 CA 60 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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