Task 38620125
| Name | p38_2_A15_A03_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND8230_0 |
| Workunit | 31571391 |
| Created | 19 Apr 2026, 5:29:35 UTC |
| Sent | 19 Apr 2026, 5:29:38 UTC |
| Report deadline | 24 Apr 2026, 5:29:38 UTC |
| Received | 19 Apr 2026, 8:23:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 632144 |
| Run time | 1 hours 49 min 19 sec |
| CPU time | 1 hours 48 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,155.70 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 706.79 MB |
| Peak swap size | 6.89 GB |
| Peak disk usage | 3.05 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>
23:33:01 (82188): wrapper (7.9.26016): starting
23:33:01 (82188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
run.bat
run.sh
23:33:02 (82188): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:33:02 (82188): 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.
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
01:21:40 (82188): C:/Windows/system32/cmd.exe exited; CPU time 6481.390625
01:21:40 (82188): app exit status: 0x16
01:21:40 (82188): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 170669977 bytes.
Dumping objects ->
{3835628} normal block at 0x0000021AB6629270, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835617} normal block at 0x0000021AB4975DE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835606} normal block at 0x0000021AB4975C20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835595} normal block at 0x0000021AB4976320, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835584} normal block at 0x0000021AB49762B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835553} normal block at 0x0000021AB65D6010, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835542} normal block at 0x0000021AB65EFB40, 102 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) : {3835539} normal block at 0x0000021AB496E5F0, 8 bytes long.
Data: < o¶ > 00 00 6F B6 1A 02 00 00
{3834728} normal block at 0x0000021AB65EF9E0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x0000021AB496E780, 8 bytes long.
Data: < Qf¶ > 20 51 66 B6 1A 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021AB49611D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000021AB4962660, 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 0x0000021AB4976CE0, 16 bytes long.
Data: < {—´ > 18 7B 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000021AB4977000, 16 bytes long.
Data: <ðz—´ > F0 7A 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000021AB4970A00, 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 0x0000021AB4976FB0, 16 bytes long.
Data: <Èz—´ > C8 7A 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021AB4976880, 16 bytes long.
Data: < z—´ > A0 7A 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000021AB4977690, 16 bytes long.
Data: <xz—´ > 78 7A 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021AB4977370, 16 bytes long.
Data: <Pz—´ > 50 7A 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021AB4975C90, 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 0x0000021AB4977640, 16 bytes long.
Data: < û•´ > 98 FB 95 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021AB4970D60, 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 0x0000021AB4976F10, 16 bytes long.
Data: <pû•´ > 70 FB 95 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021AB4977460, 16 bytes long.
Data: <Hû•´ > 48 FB 95 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021AB4976F60, 16 bytes long.
Data: < û•´ > 20 FB 95 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021AB4976BF0, 16 bytes long.
Data: <øú•´ > F8 FA 95 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021AB49775F0, 16 bytes long.
Data: <Ðú•´ > D0 FA 95 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021AB4976EC0, 16 bytes long.
Data: <¨ú•´ > A8 FA 95 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021AB4970B80, 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 0x0000021AB4977140, 16 bytes long.
Data: < ú•´ > 80 FA 95 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021AB495FA80, 320 bytes long.
Data: <@q—´ —´ > 40 71 97 B4 1A 02 00 00 80 0B 97 B4 1A 02 00 00
{279} normal block at 0x0000021AB4976D80, 16 bytes long.
Data: <0z—´ > 30 7A 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021AB4977320, 16 bytes long.
Data: < z—´ > 08 7A 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021AB49703A0, 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 0x0000021AB4976B50, 16 bytes long.
Data: <ày—´ > E0 79 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021AB4970460, 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 0x0000021AB49773C0, 16 bytes long.
Data: <(y—´ > 28 79 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021AB4976E20, 16 bytes long.
Data: < y—´ > 00 79 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021AB4976B00, 16 bytes long.
Data: <Øx—´ > D8 78 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021AB4976AB0, 16 bytes long.
Data: <°x—´ > B0 78 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021AB49768D0, 16 bytes long.
Data: < x—´ > 88 78 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021AB49772D0, 16 bytes long.
Data: <`x—´ > 60 78 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021AB4977550, 16 bytes long.
Data: <0_—´ > 30 5F 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021AB4975F30, 40 bytes long.
Data: <Pu—´ `]¶ > 50 75 97 B4 1A 02 00 00 10 60 5D B6 1A 02 00 00
{265} normal block at 0x0000021AB49775A0, 16 bytes long.
Data: <@x—´ > 40 78 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021AB4976DD0, 16 bytes long.
Data: < x—´ > 18 78 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021AB49709A0, 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 0x0000021AB4977500, 16 bytes long.
Data: <ðw—´ > F0 77 97 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021AB49777F0, 992 bytes long.
Data: < u—´   —´ > 00 75 97 B4 1A 02 00 00 A0 09 97 B4 1A 02 00 00
{97} normal block at 0x0000021AB49710C0, 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 0x0000021AB496ED20, 16 bytes long.
Data: < –´ > 80 0C 96 B4 1A 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000021AB4960C80, 40 bytes long.
Data: < í–´ À —´ > 20 ED 96 B4 1A 02 00 00 C0 10 97 B4 1A 02 00 00
{74} normal block at 0x0000021AB496E000, 16 bytes long.
Data: < ê@œö > 80 EA 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000021AB496EB90, 16 bytes long.
Data: <@é@œö > 40 E9 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000021AB496E460, 16 bytes long.
Data: <øW=œö > F8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000021AB496E280, 16 bytes long.
Data: <ØW=œö > D8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000021AB496E410, 16 bytes long.
Data: <P =Ϛ > 50 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021AB496E3C0, 16 bytes long.
Data: <0 =Ϛ > 30 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021AB496EC80, 16 bytes long.
Data: <à =œö > E0 02 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021AB496E370, 16 bytes long.
Data: < =Ϛ > 10 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021AB496EC30, 16 bytes long.
Data: <p =Ϛ > 70 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021AB496DFB0, 16 bytes long.
Data: < À;œö > 18 C0 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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