Task 38644384
| Name | shp2_A12_A02_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5407_5 |
| Workunit | 31589651 |
| Created | 8 May 2026, 14:29:21 UTC |
| Sent | 8 May 2026, 14:29:22 UTC |
| Report deadline | 13 May 2026, 14:29:22 UTC |
| Received | 8 May 2026, 14:42:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 630657 |
| Run time | 11 min 55 sec |
| CPU time | 9 min 59 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 52,230.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 845.34 MB |
| Peak swap size | 13.20 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:31:14 (14320): wrapper (7.9.26016): starting
10:31:14 (14320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
10:31:17 (14320): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:31:17 (14320): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
10:41:22 (14320): C:/Windows/system32/cmd.exe exited; CPU time 599.671875
10:41:22 (14320): app exit status: 0x16
10:41:22 (14320): 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: 9921067 bytes.
Dumping objects ->
{3835648} normal block at 0x000001C209A55F70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835637} normal block at 0x000001C209A56440, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835626} normal block at 0x000001C209A558E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835615} normal block at 0x000001C209A55F00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835604} normal block at 0x000001C209A55DB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835573} normal block at 0x000001C209A5DF10, 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) : {3835560} normal block at 0x000001C207BEE140, 8 bytes long.
Data: < Â > 00 00 12 08 C2 01 00 00
{3833969} normal block at 0x000001C207BEE410, 8 bytes long.
Data: <àÞ½ Â > E0 DE BD 07 C2 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001C207BE1690, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001C207BE24E0, 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 0x000001C207BF6300, 16 bytes long.
Data: <¨t¿ Â > A8 74 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001C207BF6AD0, 16 bytes long.
Data: < t¿ Â > 80 74 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C207BF0EF0, 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 0x000001C207BF63A0, 16 bytes long.
Data: <Xt¿ Â > 58 74 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C207BF6260, 16 bytes long.
Data: <0t¿ Â > 30 74 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C207BF68F0, 16 bytes long.
Data: < t¿ Â > 08 74 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C207BF7070, 16 bytes long.
Data: <às¿ Â > E0 73 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C207BF4570, 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 0x000001C207BF6760, 16 bytes long.
Data: <81¾ Â > 38 31 BE 07 C2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C207BF0B90, 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 0x000001C207BF6CB0, 16 bytes long.
Data: < 1¾ Â > 10 31 BE 07 C2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C207BF6D00, 16 bytes long.
Data: <è0¾ Â > E8 30 BE 07 C2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C207BF6210, 16 bytes long.
Data: <À0¾ Â > C0 30 BE 07 C2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C207BF6940, 16 bytes long.
Data: < 0¾ Â > 98 30 BE 07 C2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C207BF68A0, 16 bytes long.
Data: <p0¾ Â > 70 30 BE 07 C2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C207BF6530, 16 bytes long.
Data: <H0¾ Â > 48 30 BE 07 C2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C207BF1070, 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 0x000001C207BF6490, 16 bytes long.
Data: < 0¾ Â > 20 30 BE 07 C2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C207BE3020, 320 bytes long.
Data: < d¿ Â p ¿ Â > 90 64 BF 07 C2 01 00 00 70 10 BF 07 C2 01 00 00
{280} normal block at 0x000001C207BF69E0, 16 bytes long.
Data: <Às¿ Â > C0 73 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C207BF6C60, 16 bytes long.
Data: < s¿ Â > 98 73 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C207BF1010, 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 0x000001C207BF61C0, 16 bytes long.
Data: <ps¿ Â > 70 73 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C207BF0E30, 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 0x000001C207BF6350, 16 bytes long.
Data: <¸r¿ Â > B8 72 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C207BF6F80, 16 bytes long.
Data: < r¿ Â > 90 72 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C207BF6710, 16 bytes long.
Data: <hr¿ Â > 68 72 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C207BF65D0, 16 bytes long.
Data: <@r¿ Â > 40 72 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C207BF64E0, 16 bytes long.
Data: < r¿ Â > 18 72 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C207BF66C0, 16 bytes long.
Data: <ðq¿ Â > F0 71 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C207BF6E40, 16 bytes long.
Data: <àE¿ Â > E0 45 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C207BF45E0, 40 bytes long.
Data: <@n¿  ߥ  > 40 6E BF 07 C2 01 00 00 10 DF A5 09 C2 01 00 00
{266} normal block at 0x000001C207BF6990, 16 bytes long.
Data: <Ðq¿ Â > D0 71 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C207BF6A30, 16 bytes long.
Data: <¨q¿ Â > A8 71 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C207BF0BF0, 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 0x000001C207BF6670, 16 bytes long.
Data: < q¿ Â > 80 71 BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C207BF7180, 992 bytes long.
Data: <pf¿ Â ð ¿ Â > 70 66 BF 07 C2 01 00 00 F0 0B BF 07 C2 01 00 00
{98} normal block at 0x000001C207BF0650, 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 0x000001C207BEDD30, 16 bytes long.
Data: < K¿ Â > 90 4B BF 07 C2 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001C207BF4B90, 40 bytes long.
Data: <0ݾ  P ¿  > 30 DD BE 07 C2 01 00 00 50 06 BF 07 C2 01 00 00
{75} normal block at 0x000001C207BEE9B0, 16 bytes long.
Data: < êðÚ÷ > 80 EA F0 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001C207BEE640, 16 bytes long.
Data: <@éðÚ÷ > 40 E9 F0 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001C207BEDB00, 16 bytes long.
Data: <øWíÚ÷ > F8 57 ED DA F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C207BEE230, 16 bytes long.
Data: <ØWíÚ÷ > D8 57 ED DA F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C207BEE1E0, 16 bytes long.
Data: <P íÚ÷ > 50 04 ED DA F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C207BEDE20, 16 bytes long.
Data: <0 íÚ÷ > 30 04 ED DA F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C207BEE8C0, 16 bytes long.
Data: <à íÚ÷ > E0 02 ED DA F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C207BEDDD0, 16 bytes long.
Data: < íÚ÷ > 10 04 ED DA F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C207BEE280, 16 bytes long.
Data: <p íÚ÷ > 70 04 ED DA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C207BEE550, 16 bytes long.
Data: < ÀëÚ÷ > 18 C0 EB DA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra