Task 38644006
| Name | shp2_A22_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5051_2 |
| Workunit | 31589746 |
| Created | 8 May 2026, 1:01:24 UTC |
| Sent | 8 May 2026, 1:01:27 UTC |
| Report deadline | 13 May 2026, 1:01:27 UTC |
| Received | 8 May 2026, 1:23:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627746 |
| Run time | 1 min 45 sec |
| CPU time | 1 min 45 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 54,015.99 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 806.76 MB |
| Peak swap size | 13.42 GB |
| Peak disk usage | 1.52 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>
21:02:29 (157140): wrapper (7.9.26016): starting
21:02:29 (157140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A13_0.pdb
QB_A22_A13_0.xml
QB_A22_A13.inpcrd
QB_A22_A13_input.yaml
QB_A22_A13.pdb
QB_A22_A13.prmtop
QB_A22_A13_sys.xml
run.bat
run.sh
21:02:30 (157140): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:02:30 (157140): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835353} normal block at 0x000001803D3211C0, 8 bytes long.
Data: < -= > 00 00 2D 3D 80 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001803D3ED9A0, 1080 bytes long.
Data: < > 80 E2 00 00 CD CD CD CD A4 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001803D30D830, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:19:01 (177064): wrapper (7.9.26016): starting
21:19:01 (177064): 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\25\tmp already exists.
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\25\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\25\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\25\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\25\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\25\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\25\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\25\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\25\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\25\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\25\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\25\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
21:20:58 (177064): C:/Windows/system32/cmd.exe exited; CPU time 105.812500
21:20:58 (177064): app exit status: 0x16
21:20:58 (177064): 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: 3421535 bytes.
Dumping objects ->
{1786} normal block at 0x0000022680DCB4D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1775} normal block at 0x0000022680DCB3F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1764} normal block at 0x0000022680DCB380, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1753} normal block at 0x0000022680DCB310, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1742} normal block at 0x0000022680DCB460, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1711} normal block at 0x0000022680DBB720, 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) : {1698} normal block at 0x0000022680DD2CD0, 8 bytes long.
Data: < / & > 00 00 2F 81 26 02 00 00
{306} normal block at 0x0000022680DD2BE0, 8 bytes long.
Data: < 8 & > 90 38 DD 80 26 02 00 00
{297} normal block at 0x0000022680DB9110, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000022680DD3130, 16 bytes long.
Data: < 7 & > 98 37 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000022680DD2C80, 16 bytes long.
Data: <p7 & > 70 37 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022680DCC9E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000022680DD2B90, 16 bytes long.
Data: <H7 & > 48 37 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022680DD2A00, 16 bytes long.
Data: < 7 & > 20 37 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022680DD2870, 16 bytes long.
Data: < 6 & > F8 36 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022680DD2780, 16 bytes long.
Data: < 6 & > D0 36 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022680DCB2A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000022680DD2DC0, 16 bytes long.
Data: < & > A8 C8 DC 80 26 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022680DCCDA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000022680DD3220, 16 bytes long.
Data: < & > 80 C8 DC 80 26 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022680DD3040, 16 bytes long.
Data: <X & > 58 C8 DC 80 26 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022680DD2640, 16 bytes long.
Data: <0 & > 30 C8 DC 80 26 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022680DD2B40, 16 bytes long.
Data: < & > 08 C8 DC 80 26 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022680DD2D70, 16 bytes long.
Data: < & > E0 C7 DC 80 26 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022680DD25F0, 16 bytes long.
Data: < & > B8 C7 DC 80 26 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022680DCD220, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000022680DD2960, 16 bytes long.
Data: < & > 90 C7 DC 80 26 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022680DCC790, 320 bytes long.
Data: <`) & & > 60 29 DD 80 26 02 00 00 20 D2 DC 80 26 02 00 00
{276} normal block at 0x0000022680DD26E0, 16 bytes long.
Data: < 6 & > B0 36 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022680DD2820, 16 bytes long.
Data: < 6 & > 88 36 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022680DCCD40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000022680DD2550, 16 bytes long.
Data: <`6 & > 60 36 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022680DCC980, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000022680DD3400, 16 bytes long.
Data: < 5 & > A8 35 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022680DD2C30, 16 bytes long.
Data: < 5 & > 80 35 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022680DD3360, 16 bytes long.
Data: <X5 & > 58 35 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022680DD31D0, 16 bytes long.
Data: <05 & > 30 35 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022680DD3180, 16 bytes long.
Data: < 5 & > 08 35 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022680DD2EB0, 16 bytes long.
Data: < 4 & > E0 34 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022680DD28C0, 16 bytes long.
Data: <0 & > 30 B2 DC 80 26 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022680DCB230, 40 bytes long.
Data: < ( & & > C0 28 DD 80 26 02 00 00 20 B7 DB 80 26 02 00 00
{262} normal block at 0x0000022680DD30E0, 16 bytes long.
Data: < 4 & > C0 34 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022680DD3310, 16 bytes long.
Data: < 4 & > 98 34 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022680DCCE60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000022680DD2FA0, 16 bytes long.
Data: <p4 & > 70 34 DD 80 26 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022680DD3470, 992 bytes long.
Data: < / & ` & > A0 2F DD 80 26 02 00 00 60 CE DC 80 26 02 00 00
{94} normal block at 0x0000022680DCD820, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000022680DBC610, 16 bytes long.
Data: < & > C0 B1 DC 80 26 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000022680DCB1C0, 40 bytes long.
Data: < & & > 10 C6 DB 80 26 02 00 00 20 D8 DC 80 26 02 00 00
{71} normal block at 0x0000022680DBC430, 16 bytes long.
Data: < s > 80 EA 73 EC F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000022680DBC3E0, 16 bytes long.
Data: <@ s > 40 E9 73 EC F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022680DBBD00, 16 bytes long.
Data: < Wp > F8 57 70 EC F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022680DBBDA0, 16 bytes long.
Data: < Wp > D8 57 70 EC F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022680DBC250, 16 bytes long.
Data: <P p > 50 04 70 EC F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022680DBCB10, 16 bytes long.
Data: <0 p > 30 04 70 EC F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022680DBBC60, 16 bytes long.
Data: < p > E0 02 70 EC F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022680DBC5C0, 16 bytes long.
Data: < p > 10 04 70 EC F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022680DBC750, 16 bytes long.
Data: <p p > 70 04 70 EC F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022680DBC9D0, 16 bytes long.
Data: < n > 18 C0 6E EC F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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