Task 38643949
| Name | p38_3_A29_A01_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND9042_0 |
| Workunit | 31589898 |
| Created | 7 May 2026, 23:31:06 UTC |
| Sent | 7 May 2026, 23:31:10 UTC |
| Report deadline | 12 May 2026, 23:31:10 UTC |
| Received | 8 May 2026, 1:56:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 647196 |
| Run time | 2 hours 23 min |
| CPU time | 1 hours 52 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,223.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 731.80 MB |
| Peak swap size | 6.83 GB |
| Peak disk usage | 3.43 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>
18:35:19 (31644): wrapper (7.9.26016): starting
18:35:19 (31644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
18:35:23 (31644): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:35:23 (31644): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
20:54:45 (31644): C:/Windows/system32/cmd.exe exited; CPU time 6746.906250
20:54:45 (31644): app exit status: 0x16
20:54:45 (31644): 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: 142502475 bytes.
Dumping objects ->
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{3835402} normal block at 0x00000194788437A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835391} normal block at 0x0000019478843730, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835380} normal block at 0x00000194788436C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835369} normal block at 0x0000019478843650, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835338} normal block at 0x000001947A40B900, 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) : {3835325} normal block at 0x000001947883EAA0, 8 bytes long.
Data: < x” > 00 00 81 78 94 01 00 00
{3833941} normal block at 0x000001947883EF00, 8 bytes long.
Data: <pNMz” > 70 4E 4D 7A 94 01 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000019478835570, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: < K„x” > 98 4B 84 78 94 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000194788438B0, 16 bytes long.
Data: <pK„x” > 70 4B 84 78 94 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000194788423B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: <HK„x” > 48 4B 84 78 94 01 00 00 00 00 00 00 00 00 00 00
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Data: < K„x” > 20 4B 84 78 94 01 00 00 00 00 00 00 00 00 00 00
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Data: <øJ„x” > F8 4A 84 78 94 01 00 00 00 00 00 00 00 00 00 00
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Data: <ÐJ„x” > D0 4A 84 78 94 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019478843420, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x0000019478843C70, 16 bytes long.
Data: <Ø“ƒx” > D8 93 83 78 94 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019478841F90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x00000194788440D0, 16 bytes long.
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Data: < “ƒx” > 88 93 83 78 94 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019478843FE0, 16 bytes long.
Data: <`“ƒx” > 60 93 83 78 94 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019478844170, 16 bytes long.
Data: <8“ƒx” > 38 93 83 78 94 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000019478843C20, 16 bytes long.
Data: < “ƒx” > 10 93 83 78 94 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000194788446C0, 16 bytes long.
Data: <è’ƒx” > E8 92 83 78 94 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019478842770, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x0000019478844670, 16 bytes long.
Data: <À’ƒx” > C0 92 83 78 94 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000194788392C0, 320 bytes long.
Data: <pF„x” p'„x” > 70 46 84 78 94 01 00 00 70 27 84 78 94 01 00 00
{266} normal block at 0x0000019478844490, 16 bytes long.
Data: <°J„x” > B0 4A 84 78 94 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000019478844620, 16 bytes long.
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Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x0000019478843950, 16 bytes long.
Data: <`J„x” > 60 4A 84 78 94 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019478842290, 32 bytes long.
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{261} normal block at 0x0000019478844350, 16 bytes long.
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Data: <XI„x” > 58 49 84 78 94 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000194788445D0, 16 bytes long.
Data: <0I„x” > 30 49 84 78 94 01 00 00 00 00 00 00 00 00 00 00
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Data: < I„x” > 08 49 84 78 94 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000019478844580, 16 bytes long.
Data: <àH„x” > E0 48 84 78 94 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000019478844300, 16 bytes long.
Data: <à5„x” > E0 35 84 78 94 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000194788435E0, 40 bytes long.
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{252} normal block at 0x0000019478843BD0, 16 bytes long.
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{251} normal block at 0x0000019478844530, 16 bytes long.
Data: < H„x” > 98 48 84 78 94 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000019478842230, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x00000194788444E0, 16 bytes long.
Data: <pH„x” > 70 48 84 78 94 01 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x0000019478844870, 992 bytes long.
Data: <àD„x” 0"„x” > E0 44 84 78 94 01 00 00 30 22 84 78 94 01 00 00
{84} normal block at 0x0000019478841F30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x000001947883F590, 16 bytes long.
Data: < Ä‚x” > 20 C4 82 78 94 01 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001947882C420, 40 bytes long.
Data: < õƒx” 0 „x” > 90 F5 83 78 94 01 00 00 30 1F 84 78 94 01 00 00
{61} normal block at 0x000001947883EAF0, 16 bytes long.
Data: < êpÒö > 80 EA 70 D2 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001947883F090, 16 bytes long.
Data: <@épÒö > 40 E9 70 D2 F6 7F 00 00 00 00 00 00 00 00 00 00
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Data: <øWmÒö > F8 57 6D D2 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001947883EF50, 16 bytes long.
Data: <ØWmÒö > D8 57 6D D2 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001947883EBE0, 16 bytes long.
Data: <P mÒö > 50 04 6D D2 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001947883EA00, 16 bytes long.
Data: <0 mÒö > 30 04 6D D2 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001947883F4A0, 16 bytes long.
Data: <à mÒö > E0 02 6D D2 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001947883F040, 16 bytes long.
Data: < mÒö > 10 04 6D D2 F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001947883E9B0, 16 bytes long.
Data: <p mÒö > 70 04 6D D2 F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000001947883F6D0, 16 bytes long.
Data: < ÀkÒö > 18 C0 6B D2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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