Task 38601603
| Name | p38_A23_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND4726_0 |
| Workunit | 31556133 |
| Created | 9 Apr 2026, 15:26:16 UTC |
| Sent | 9 Apr 2026, 15:26:20 UTC |
| Report deadline | 14 Apr 2026, 15:26:20 UTC |
| Received | 9 Apr 2026, 20:21:08 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643627 |
| Run time | 2 hours 43 min 9 sec |
| CPU time | 2 hours 36 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,076.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 747.64 MB |
| Peak swap size | 13.17 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run z��.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:14:11 (106280): wrapper (7.9.26016): starting
12:14:11 (106280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
12:14:12 (106280): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:14:12 (106280): 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\24\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\24\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) : {3835403} normal block at 0x000001625BEFD750, 8 bytes long.
Data: < [b > 00 00 ED 5B 62 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001625DD25B50, 1080 bytes long.
Data: <h > 68 9F 01 00 CD CD CD CD C4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001625BEF1A00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:55:35 (100800): wrapper (7.9.26016): starting
13:55:35 (100800): 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\24\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\24\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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\24\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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
15:14:53 (100800): C:/Windows/system32/cmd.exe exited; CPU time 4579.859375
15:14:53 (100800): app exit status: 0x16
15:14:53 (100800): 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: 100234099 bytes.
Dumping objects ->
{1835} normal block at 0x000002551CA857A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1824} normal block at 0x000002551CA855E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1813} normal block at 0x000002551CA85260, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1802} normal block at 0x000002551CA852D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1791} normal block at 0x000002551CA856C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1760} normal block at 0x000002551CA6E040, 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) : {1747} normal block at 0x000002551CA86730, 8 bytes long.
Data: < U > 00 00 A0 1C 55 02 00 00
{307} normal block at 0x000002551CA86960, 8 bytes long.
Data: < L U > 00 4C A8 1C 55 02 00 00
{298} normal block at 0x000002551CA72940, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002551CA86B90, 16 bytes long.
Data: <Xq U > 58 71 A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002551CA86370, 16 bytes long.
Data: <0q U > 30 71 A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002551CA80540, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002551CA867D0, 16 bytes long.
Data: < q U > 08 71 A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002551CA86320, 16 bytes long.
Data: < p U > E0 70 A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002551CA862D0, 16 bytes long.
Data: < p U > B8 70 A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002551CA86B40, 16 bytes long.
Data: < p U > 90 70 A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002551CA85650, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002551CA86AF0, 16 bytes long.
Data: < U > 88 ED A6 1C 55 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002551CA80900, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002551CA86AA0, 16 bytes long.
Data: <` U > 60 ED A6 1C 55 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002551CA865A0, 16 bytes long.
Data: <8 U > 38 ED A6 1C 55 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002551CA86280, 16 bytes long.
Data: < U > 10 ED A6 1C 55 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002551CA86C30, 16 bytes long.
Data: < U > E8 EC A6 1C 55 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002551CA86C80, 16 bytes long.
Data: < U > C0 EC A6 1C 55 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002551CA86190, 16 bytes long.
Data: < U > 98 EC A6 1C 55 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002551CA7FEE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002551CA869B0, 16 bytes long.
Data: <p U > 70 EC A6 1C 55 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002551CA6EC70, 320 bytes long.
Data: < i U U > B0 69 A8 1C 55 02 00 00 E0 FE A7 1C 55 02 00 00
{277} normal block at 0x000002551CA86550, 16 bytes long.
Data: <pp U > 70 70 A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002551CA86140, 16 bytes long.
Data: <Hp U > 48 70 A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002551CA7FC40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002551CA86D70, 16 bytes long.
Data: < p U > 20 70 A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002551CA80660, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002551CA85EC0, 16 bytes long.
Data: <ho U > 68 6F A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002551CA861E0, 16 bytes long.
Data: <@o U > 40 6F A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002551CA86500, 16 bytes long.
Data: < o U > 18 6F A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002551CA860F0, 16 bytes long.
Data: < n U > F0 6E A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002551CA85E70, 16 bytes long.
Data: < n U > C8 6E A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002551CA860A0, 16 bytes long.
Data: < n U > A0 6E A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002551CA86780, 16 bytes long.
Data: < X U > F0 58 A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002551CA858F0, 40 bytes long.
Data: < g U @ U > 80 67 A8 1C 55 02 00 00 40 E0 A6 1C 55 02 00 00
{263} normal block at 0x000002551CA86A50, 16 bytes long.
Data: < n U > 80 6E A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002551CA86CD0, 16 bytes long.
Data: <Xn U > 58 6E A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002551CA808A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002551CA86230, 16 bytes long.
Data: <0n U > 30 6E A8 1C 55 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002551CA86E30, 992 bytes long.
Data: <0b U U > 30 62 A8 1C 55 02 00 00 A0 08 A8 1C 55 02 00 00
{95} normal block at 0x000002551CA80720, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002551CA7DD50, 16 bytes long.
Data: < U > D0 DF A6 1C 55 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002551CA6DFD0, 40 bytes long.
Data: <P U U > 50 DD A7 1C 55 02 00 00 20 07 A8 1C 55 02 00 00
{72} normal block at 0x000002551CA7DC10, 16 bytes long.
Data: < Sn > 80 EA 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002551CA7E430, 16 bytes long.
Data: <@ Sn > 40 E9 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002551CA7DAD0, 16 bytes long.
Data: < WPn > F8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002551CA7E070, 16 bytes long.
Data: < WPn > D8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002551CA7E2A0, 16 bytes long.
Data: <P Pn > 50 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002551CA7E390, 16 bytes long.
Data: <0 Pn > 30 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002551CA7E3E0, 16 bytes long.
Data: < Pn > E0 02 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002551CA7DBC0, 16 bytes long.
Data: < Pn > 10 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002551CA7DCB0, 16 bytes long.
Data: <p Pn > 70 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002551CA7DB70, 16 bytes long.
Data: < Nn > 18 C0 4E 6E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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