Task 38623927
| Name | p38_2_A24_A31_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND6050_0 |
| Workunit | 31574461 |
| Created | 22 Apr 2026, 4:10:58 UTC |
| Sent | 22 Apr 2026, 4:11:05 UTC |
| Report deadline | 27 Apr 2026, 4:11:05 UTC |
| Received | 22 Apr 2026, 12:48:34 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651345 |
| Run time | 3 hours 29 min 37 sec |
| CPU time | 3 hours 29 min 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,135.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 639.09 MB |
| Peak swap size | 12.90 GB |
| Peak disk usage | 3.04 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>
03:08:28 (15124): wrapper (7.9.26016): starting
03:08:28 (15124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
03:08:29 (15124): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:08:29 (15124): 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.
07:24:38 (14604): wrapper (7.9.26016): starting
07:24:38 (14604): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
07:47:57 (14604): C:/Windows/system32/cmd.exe exited; CPU time 1346.062500
07:47:57 (14604): app exit status: 0x16
07:47:57 (14604): 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: 16867464 bytes.
Dumping objects ->
{1915} normal block at 0x00000139E0368D40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1904} normal block at 0x00000139E0368CD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1893} normal block at 0x00000139E0368DB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1882} normal block at 0x00000139E0368BF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1871} normal block at 0x00000139E0368F00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1840} normal block at 0x00000139E035B170, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1829} normal block at 0x00000139E035B3F0, 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) : {1826} normal block at 0x00000139E036EF70, 8 bytes long.
Data: < - 9 > 00 00 2D E0 39 01 00 00
{1050} normal block at 0x00000139E03584C0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{302} normal block at 0x00000139E036E200, 8 bytes long.
Data: <0 6 9 > 30 F0 36 E0 39 01 00 00
{293} normal block at 0x00000139E0359490, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000139E036EFC0, 16 bytes long.
Data: < 6 9 > D8 99 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000139E036E890, 16 bytes long.
Data: < 6 9 > B0 99 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000139E0369E20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000139E036EF20, 16 bytes long.
Data: < 6 9 > 88 99 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000139E036ED90, 16 bytes long.
Data: <` 6 9 > 60 99 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000139E036E390, 16 bytes long.
Data: <8 6 9 > 38 99 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000139E036E340, 16 bytes long.
Data: < 6 9 > 10 99 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000139E0368AA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000139E036E6B0, 16 bytes long.
Data: < 5 9 > C8 A5 35 E0 39 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000139E0369B20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000139E036ED40, 16 bytes long.
Data: < 5 9 > A0 A5 35 E0 39 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000139E036EDE0, 16 bytes long.
Data: <x 5 9 > 78 A5 35 E0 39 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000139E036EC50, 16 bytes long.
Data: <P 5 9 > 50 A5 35 E0 39 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000139E036E840, 16 bytes long.
Data: <( 5 9 > 28 A5 35 E0 39 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000139E036EB10, 16 bytes long.
Data: < 5 9 > 00 A5 35 E0 39 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000139E036E610, 16 bytes long.
Data: < 5 9 > D8 A4 35 E0 39 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000139E036AA20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000139E036E2F0, 16 bytes long.
Data: < 5 9 > B0 A4 35 E0 39 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000139E035A4B0, 320 bytes long.
Data: < 6 9 6 9 > F0 E2 36 E0 39 01 00 00 20 AA 36 E0 39 01 00 00
{272} normal block at 0x00000139E036E570, 16 bytes long.
Data: < 6 9 > F0 98 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000139E036E2A0, 16 bytes long.
Data: < 6 9 > C8 98 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000139E036A240, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000139E036E110, 16 bytes long.
Data: < 6 9 > A0 98 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000139E036A060, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000139E036EC00, 16 bytes long.
Data: < 6 9 > E8 97 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000139E036E660, 16 bytes long.
Data: < 6 9 > C0 97 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000139E036E070, 16 bytes long.
Data: < 6 9 > 98 97 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000139E036E3E0, 16 bytes long.
Data: <p 6 9 > 70 97 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000139E036E7F0, 16 bytes long.
Data: <H 6 9 > 48 97 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000139E036EBB0, 16 bytes long.
Data: < 6 9 > 20 97 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000139E036E250, 16 bytes long.
Data: <0 6 9 > 30 8A 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000139E0368A30, 40 bytes long.
Data: <P 6 9 p 5 9 > 50 E2 36 E0 39 01 00 00 70 B1 35 E0 39 01 00 00
{258} normal block at 0x00000139E036E4D0, 16 bytes long.
Data: < 6 9 > 00 97 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000139E036EED0, 16 bytes long.
Data: < 6 9 > D8 96 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000139E036A900, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000139E036E8E0, 16 bytes long.
Data: < 6 9 > B0 96 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000139E03696B0, 992 bytes long.
Data: < 6 9 6 9 > E0 E8 36 E0 39 01 00 00 00 A9 36 E0 39 01 00 00
{90} normal block at 0x00000139E036A960, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000139E035BAC0, 16 bytes long.
Data: < 6 9 > 90 8E 36 E0 39 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000139E0368E90, 40 bytes long.
Data: < 5 9 ` 6 9 > C0 BA 35 E0 39 01 00 00 60 A9 36 E0 39 01 00 00
{67} normal block at 0x00000139E035BA70, 16 bytes long.
Data: < Q- > 80 EA 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000139E035BB60, 16 bytes long.
Data: <@ Q- > 40 E9 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000139E035BB10, 16 bytes long.
Data: < WN- > F8 57 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000139E035C0B0, 16 bytes long.
Data: < WN- > D8 57 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000139E035BA20, 16 bytes long.
Data: <P N- > 50 04 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000139E035B890, 16 bytes long.
Data: <0 N- > 30 04 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000139E035C290, 16 bytes long.
Data: < N- > E0 02 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000139E035B9D0, 16 bytes long.
Data: < N- > 10 04 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000139E035C1A0, 16 bytes long.
Data: <p N- > 70 04 4E 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000139E035C560, 16 bytes long.
Data: < L- > 18 C0 4C 2D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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