Task 38615013
| Name | HIF2A_2_A09_A10_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND3393_0 |
| Workunit | 31567329 |
| Created | 17 Apr 2026, 15:44:51 UTC |
| Sent | 17 Apr 2026, 15:45:01 UTC |
| Report deadline | 22 Apr 2026, 15:45:01 UTC |
| Received | 17 Apr 2026, 17:56:17 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627746 |
| Run time | 1 hours 30 min |
| CPU time | 1 hours 30 min |
| 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 | 513.88 MB |
| Peak swap size | 12.86 GB |
| Peak disk usage | 2.89 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>
11:52:45 (51856): wrapper (7.9.26016): starting
11:52:45 (51856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
11:52:46 (51856): Library/usr/bin/tar.exe exited; CPU time 0.031250
11:52:46 (51856): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835359} normal block at 0x000001D7570DE940, 8 bytes long.
Data: < NW > 00 00 4E 57 D7 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001D758D6E5F0, 1080 bytes long.
Data: <, > 2C DC 00 00 CD CD CD CD 14 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001D7570D6B20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:35:33 (70716): wrapper (7.9.26016): starting
13:35:33 (70716): 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
13:54:58 (70716): C:/Windows/system32/cmd.exe exited; CPU time 1166.796875
13:54:58 (70716): app exit status: 0x16
13:54:58 (70716): 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: 32449986 bytes.
Dumping objects ->
{1789} normal block at 0x000001485D456B80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1778} normal block at 0x000001485D456A30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1767} normal block at 0x000001485D4565D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1756} normal block at 0x000001485D456AA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1745} normal block at 0x000001485D4566B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1714} normal block at 0x000001485D443130, 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) : {1701} normal block at 0x000001485D457340, 8 bytes long.
Data: < ^H > 00 00 F2 5E 48 01 00 00
{309} normal block at 0x000001485D457980, 8 bytes long.
Data: < E]H > E0 80 45 5D 48 01 00 00
{300} normal block at 0x000001485D43E1F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001485D456E90, 16 bytes long.
Data: < E]H > E8 7F 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001485D457700, 16 bytes long.
Data: < E]H > C0 7F 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001485D450A70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001485D457C00, 16 bytes long.
Data: < E]H > 98 7F 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001485D4570C0, 16 bytes long.
Data: <p E]H > 70 7F 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001485D457BB0, 16 bytes long.
Data: <H E]H > 48 7F 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001485D4576B0, 16 bytes long.
Data: < E]H > 20 7F 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001485D4568E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001485D456DF0, 16 bytes long.
Data: < 0D]H > C8 30 44 5D 48 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001485D451550, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001485D457430, 16 bytes long.
Data: < 0D]H > A0 30 44 5D 48 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001485D457660, 16 bytes long.
Data: <x0D]H > 78 30 44 5D 48 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001485D457B60, 16 bytes long.
Data: <P0D]H > 50 30 44 5D 48 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001485D457890, 16 bytes long.
Data: <(0D]H > 28 30 44 5D 48 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001485D457930, 16 bytes long.
Data: < 0D]H > 00 30 44 5D 48 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001485D457AC0, 16 bytes long.
Data: < /D]H > D8 2F 44 5D 48 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001485D451070, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001485D4572F0, 16 bytes long.
Data: < /D]H > B0 2F 44 5D 48 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001485D442FB0, 320 bytes long.
Data: < rE]H p E]H > F0 72 45 5D 48 01 00 00 70 10 45 5D 48 01 00 00
{279} normal block at 0x000001485D457610, 16 bytes long.
Data: < E]H > 00 7F 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001485D456F80, 16 bytes long.
Data: < ~E]H > D8 7E 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001485D451490, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001485D457840, 16 bytes long.
Data: < ~E]H > B0 7E 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001485D450B30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001485D4573E0, 16 bytes long.
Data: < }E]H > F8 7D 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001485D457070, 16 bytes long.
Data: < }E]H > D0 7D 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001485D4575C0, 16 bytes long.
Data: < }E]H > A8 7D 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001485D457A70, 16 bytes long.
Data: < }E]H > 80 7D 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001485D457020, 16 bytes long.
Data: <X}E]H > 58 7D 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001485D457480, 16 bytes long.
Data: <0}E]H > 30 7D 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001485D456D00, 16 bytes long.
Data: <PiE]H > 50 69 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001485D456950, 40 bytes long.
Data: < mE]H 01D]H > 00 6D 45 5D 48 01 00 00 30 31 44 5D 48 01 00 00
{265} normal block at 0x000001485D4572A0, 16 bytes long.
Data: < }E]H > 10 7D 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001485D457A20, 16 bytes long.
Data: < |E]H > E8 7C 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001485D450A10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001485D457570, 16 bytes long.
Data: < |E]H > C0 7C 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001485D457CC0, 992 bytes long.
Data: <puE]H E]H > 70 75 45 5D 48 01 00 00 10 0A 45 5D 48 01 00 00
{97} normal block at 0x000001485D451190, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001485D44EDE0, 16 bytes long.
Data: < iE]H > C0 69 45 5D 48 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001485D4569C0, 40 bytes long.
Data: < D]H E]H > E0 ED 44 5D 48 01 00 00 90 11 45 5D 48 01 00 00
{74} normal block at 0x000001485D44F0B0, 16 bytes long.
Data: < h > 80 EA 68 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001485D44F150, 16 bytes long.
Data: <@ h > 40 E9 68 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001485D44E6B0, 16 bytes long.
Data: < We > F8 57 65 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001485D44ECF0, 16 bytes long.
Data: < We > D8 57 65 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001485D44E9D0, 16 bytes long.
Data: <P e > 50 04 65 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001485D44EE80, 16 bytes long.
Data: <0 e > 30 04 65 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001485D44F2E0, 16 bytes long.
Data: < e > E0 02 65 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001485D44E930, 16 bytes long.
Data: < e > 10 04 65 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001485D44ED90, 16 bytes long.
Data: <p e > 70 04 65 CA F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001485D44F5B0, 16 bytes long.
Data: < c > 18 C0 63 CA F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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