Task 38643954
| Name | shp2_A03_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8727_5 |
| Workunit | 31589600 |
| Created | 7 May 2026, 23:41:56 UTC |
| Sent | 7 May 2026, 23:42:00 UTC |
| Report deadline | 12 May 2026, 23:42:00 UTC |
| Received | 8 May 2026, 0:43:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 591854 |
| Run time | 59 min 51 sec |
| CPU time | 55 min 48 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,133.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 728.90 MB |
| Peak swap size | 4.06 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:44:18 (20072): wrapper (7.9.26016): starting
16:44:18 (20072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
16:44:20 (20072): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:44:20 (20072): 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 'D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\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 'D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\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 "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\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
17:42:24 (20072): C:/Windows/system32/cmd.exe exited; CPU time 3348.796875
17:42:24 (20072): app exit status: 0x16
17:42:24 (20072): called boinc_finish(195)
0 bytes in 0 Free Blocks.
476 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: 43856031 bytes.
Dumping objects ->
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{3835262} normal block at 0x0000017EABF86740, 48 bytes long.
Data: <HOME=D:\S0_4_Boi> 48 4F 4D 45 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69
{3835251} normal block at 0x0000017EABF867B0, 48 bytes long.
Data: <TMP=D:\S0_4_Boin> 54 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 6E
{3835240} normal block at 0x0000017EABF864A0, 48 bytes long.
Data: <TEMP=D:\S0_4_Boi> 54 45 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69
{3835229} normal block at 0x0000017EABF86660, 48 bytes long.
Data: <TMPDIR=D:\S0_4_B> 54 4D 50 44 49 52 3D 44 3A 5C 53 30 5F 34 5F 42
{3835198} normal block at 0x0000017EADB2D690, 64 bytes long.
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{3835187} normal block at 0x0000017EABEDCFA0, 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) : {3835184} normal block at 0x0000017EABEAC010, 8 bytes long.
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{3834577} normal block at 0x0000017EABEDCAD0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833987} normal block at 0x0000017EABEABA70, 8 bytes long.
Data: <ÐX¸­~ > D0 58 B8 AD 7E 01 00 00
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{307} normal block at 0x0000017EABEAFC00, 32 bytes long.
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{303} normal block at 0x0000017EABEB7620, 16 bytes long.
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{302} normal block at 0x0000017EABEB5BB0, 48 bytes long.
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{301} normal block at 0x0000017EABEB7E40, 16 bytes long.
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{300} normal block at 0x0000017EABEAFEA0, 32 bytes long.
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{297} normal block at 0x0000017EABEB77B0, 16 bytes long.
Data: <x ê«~ > 78 02 EA AB 7E 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000017EABEB7440, 16 bytes long.
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{295} normal block at 0x0000017EABEB75D0, 16 bytes long.
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{294} normal block at 0x0000017EABEB7DF0, 16 bytes long.
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{293} normal block at 0x0000017EABEB7FD0, 16 bytes long.
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{292} normal block at 0x0000017EABEB0560, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{291} normal block at 0x0000017EABEB7580, 16 bytes long.
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{290} normal block at 0x0000017EABEA01B0, 320 bytes long.
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{285} normal block at 0x0000017EABEAFD80, 32 bytes long.
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{280} normal block at 0x0000017EABEB7F30, 16 bytes long.
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{83} normal block at 0x0000017EABEAC0B0, 16 bytes long.
Data: <@é9Úö > 40 E9 39 DA F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000017EABEABC00, 16 bytes long.
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{81} normal block at 0x0000017EABEABB60, 16 bytes long.
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{80} normal block at 0x0000017EABEAB9D0, 16 bytes long.
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{79} normal block at 0x0000017EABEAC1F0, 16 bytes long.
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{78} normal block at 0x0000017EABEAC150, 16 bytes long.
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{77} normal block at 0x0000017EABEAC240, 16 bytes long.
Data: < 6Úö > 10 04 36 DA F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000017EABEAC100, 16 bytes long.
Data: <p 6Úö > 70 04 36 DA F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000017EABEAC560, 16 bytes long.
Data: < À4Úö > 18 C0 34 DA F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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