Task 38615434
| Name | p38_2_A18_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND9827_0 |
| Workunit | 31567735 |
| Created | 17 Apr 2026, 16:50:03 UTC |
| Sent | 17 Apr 2026, 17:18:11 UTC |
| Report deadline | 22 Apr 2026, 17:18:11 UTC |
| Received | 17 Apr 2026, 20:59:22 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643227 |
| Run time | 2 min 20 sec |
| CPU time | 1 min 28 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,162.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 653.32 MB |
| Peak swap size | 5.15 GB |
| Peak disk usage | 2.80 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:19:26 (24376): wrapper (7.9.26016): starting
18:19:26 (24376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
18:19:28 (24376): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:19:28 (24376): 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\3\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\3\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835120} normal block at 0x000001DE1D1C8780, 8 bytes long.
Data: < > 00 00 B0 1E DE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000001DE1D1BC5D0, 1080 bytes long.
Data: <x > 78 14 00 00 CD CD CD CD AC 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001DE1D1BF620, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:53:34 (35328): wrapper (7.9.26016): starting
21:53:34 (35328): 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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
21:55:52 (35328): C:/Windows/system32/cmd.exe exited; CPU time 88.640625
21:55:52 (35328): app exit status: 0x16
21:55:52 (35328): 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: 2541254 bytes.
Dumping objects ->
{1549} normal block at 0x000002206F0018C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1538} normal block at 0x000002206F001930, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1527} normal block at 0x000002206F001620, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1516} normal block at 0x000002206F0017E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1505} normal block at 0x000002206F001540, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1474} normal block at 0x000002206F002D20, 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) : {1461} normal block at 0x000002206F003B40, 8 bytes long.
Data: < n > 00 00 FD 6E 20 02 00 00
{310} normal block at 0x000002206F0039B0, 8 bytes long.
Data: < ( o > 10 28 00 6F 20 02 00 00
{301} normal block at 0x000002206EFEE100, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000002206F0032D0, 16 bytes long.
Data: <XE o > 58 45 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002206F002F60, 16 bytes long.
Data: <0E o > 30 45 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002206EFFFD30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000002206F003000, 16 bytes long.
Data: < E o > 08 45 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002206F002EC0, 16 bytes long.
Data: < D o > E0 44 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002206F002E70, 16 bytes long.
Data: < D o > B8 44 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002206F0037D0, 16 bytes long.
Data: < D o > 90 44 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002206F0015B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000002206F0038C0, 16 bytes long.
Data: <x n > 78 B5 FE 6E 20 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002206EFFF8B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000002206F003780, 16 bytes long.
Data: <P n > 50 B5 FE 6E 20 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002206F003870, 16 bytes long.
Data: <( n > 28 B5 FE 6E 20 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002206F003BE0, 16 bytes long.
Data: < n > 00 B5 FE 6E 20 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002206F003820, 16 bytes long.
Data: < n > D8 B4 FE 6E 20 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002206F0036E0, 16 bytes long.
Data: < n > B0 B4 FE 6E 20 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002206F003280, 16 bytes long.
Data: < n > 88 B4 FE 6E 20 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002206EFFF550, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000002206F003410, 16 bytes long.
Data: <` n > 60 B4 FE 6E 20 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002206EFEB460, 320 bytes long.
Data: < 4 o P n > 10 34 00 6F 20 02 00 00 50 F5 FF 6E 20 02 00 00
{280} normal block at 0x000002206F0034B0, 16 bytes long.
Data: <pD o > 70 44 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002206F003690, 16 bytes long.
Data: <HD o > 48 44 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002206EFFF310, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000002206F003AF0, 16 bytes long.
Data: < D o > 20 44 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002206EFFF730, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000002206F003DC0, 16 bytes long.
Data: <hC o > 68 43 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002206F003AA0, 16 bytes long.
Data: <@C o > 40 43 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002206F0031E0, 16 bytes long.
Data: < C o > 18 43 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002206F002FB0, 16 bytes long.
Data: < B o > F0 42 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002206F003CD0, 16 bytes long.
Data: < B o > C8 42 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002206F003640, 16 bytes long.
Data: < B o > A0 42 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002206F003A50, 16 bytes long.
Data: < o > F0 1A 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002206F001AF0, 40 bytes long.
Data: <P: o - o > 50 3A 00 6F 20 02 00 00 20 2D 00 6F 20 02 00 00
{266} normal block at 0x000002206F003A00, 16 bytes long.
Data: < B o > 80 42 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002206F003190, 16 bytes long.
Data: <XB o > 58 42 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002206EFFF250, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000002206F003230, 16 bytes long.
Data: <0B o > 30 42 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002206F004230, 992 bytes long.
Data: <02 o P n > 30 32 00 6F 20 02 00 00 50 F2 FF 6E 20 02 00 00
{98} normal block at 0x000002206EFFF010, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000002206EFF8870, 16 bytes long.
Data: < o > 90 16 00 6F 20 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000002206F001690, 40 bytes long.
Data: <p n n > 70 88 FF 6E 20 02 00 00 10 F0 FF 6E 20 02 00 00
{75} normal block at 0x000002206EFF87D0, 16 bytes long.
Data: < _ > 80 EA 5F 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002206EFF8A00, 16 bytes long.
Data: <@ _ > 40 E9 5F 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002206EFF8500, 16 bytes long.
Data: < W\ > F8 57 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002206EFF8410, 16 bytes long.
Data: < W\ > D8 57 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002206EFF80A0, 16 bytes long.
Data: <P \ > 50 04 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002206EFF81E0, 16 bytes long.
Data: <0 \ > 30 04 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002206EFF8B40, 16 bytes long.
Data: < \ > E0 02 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002206EFF8230, 16 bytes long.
Data: < \ > 10 04 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002206EFF8320, 16 bytes long.
Data: <p \ > 70 04 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002206EFF8F00, 16 bytes long.
Data: < Z > 18 C0 5A 04 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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