Task 38640907
| Name | p38_3_A31_A11_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND5668_0 |
| Workunit | 31588190 |
| Created | 2 May 2026, 1:23:35 UTC |
| Sent | 2 May 2026, 1:23:40 UTC |
| Report deadline | 7 May 2026, 1:23:40 UTC |
| Received | 2 May 2026, 3:43:46 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627177 |
| Run time | 2 hours 9 min 11 sec |
| CPU time | 1 hours 57 min 4 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,958.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 634.71 MB |
| Peak swap size | 3.77 GB |
| Peak disk usage | 3.03 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>
18:35:58 (5400): wrapper (7.9.26016): starting
18:35:58 (5400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A11_0.pdb
QB_A31_A11_0.xml
QB_A31_A11.inpcrd
QB_A31_A11_input.yaml
QB_A31_A11.pdb
QB_A31_A11.prmtop
QB_A31_A11_sys.xml
run.bat
run.sh
18:36:02 (5400): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:36:02 (5400): 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
20:41:50 (5400): C:/Windows/system32/cmd.exe exited; CPU time 7024.828125
20:41:50 (5400): app exit status: 0x16
20:41:50 (5400): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 100255191 bytes.
Dumping objects ->
{3835509} normal block at 0x0000022317F15140, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835498} normal block at 0x0000022317F150D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835487} normal block at 0x0000022317F157D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835476} normal block at 0x0000022317F15760, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835465} normal block at 0x0000022317F15530, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835434} normal block at 0x0000022319C5A720, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835423} normal block at 0x0000022317F6E380, 140 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) : {3835420} normal block at 0x0000022317F0D3F0, 8 bytes long.
Data: < > # > 00 00 3E 18 23 02 00 00
{3834673} normal block at 0x0000022317F6D9C0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x0000022317F0E070, 8 bytes long.
Data: < Øï # > 00 D8 EF 17 23 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022317F00990, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000022317F019A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000022317F16510, 16 bytes long.
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Data: < kñ # > A0 6B F1 17 23 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022317F11250, 32 bytes long.
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Data: <xkñ # > 78 6B F1 17 23 02 00 00 00 00 00 00 00 00 00 00
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Data: <Pkñ # > 50 6B F1 17 23 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022317F15FC0, 16 bytes long.
Data: <(kñ # > 28 6B F1 17 23 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022317F161A0, 16 bytes long.
Data: < kñ # > 00 6B F1 17 23 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022317F15610, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000022317F163D0, 16 bytes long.
Data: <x*ð # > 78 2A F0 17 23 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022317F11430, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000022317F15BB0, 16 bytes long.
Data: <P*ð # > 50 2A F0 17 23 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022317F15C50, 16 bytes long.
Data: <(*ð # > 28 2A F0 17 23 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022317F160B0, 16 bytes long.
Data: < *ð # > 00 2A F0 17 23 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022317F15F20, 16 bytes long.
Data: <Ø)ð # > D8 29 F0 17 23 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022317F167E0, 16 bytes long.
Data: <°)ð # > B0 29 F0 17 23 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022317F16650, 16 bytes long.
Data: < )ð # > 88 29 F0 17 23 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022317F10DD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000022317F15ED0, 16 bytes long.
Data: <`)ð # > 60 29 F0 17 23 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022317F02960, 320 bytes long.
Data: <Ð^ñ # Ð ñ # > D0 5E F1 17 23 02 00 00 D0 0D F1 17 23 02 00 00
{275} normal block at 0x0000022317F15AC0, 16 bytes long.
Data: <àjñ # > E0 6A F1 17 23 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022317F15B60, 16 bytes long.
Data: <¸jñ # > B8 6A F1 17 23 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022317F11970, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000022317F15E80, 16 bytes long.
Data: < jñ # > 90 6A F1 17 23 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022317F11AF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000022317F16790, 16 bytes long.
Data: <Øiñ # > D8 69 F1 17 23 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022317F15980, 16 bytes long.
Data: <°iñ # > B0 69 F1 17 23 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022317F16290, 16 bytes long.
Data: < iñ # > 88 69 F1 17 23 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022317F16600, 16 bytes long.
Data: <`iñ # > 60 69 F1 17 23 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022317F15CF0, 16 bytes long.
Data: <8iñ # > 38 69 F1 17 23 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022317F16560, 16 bytes long.
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{263} normal block at 0x0000022317F16060, 16 bytes long.
Data: < Rñ # > 20 52 F1 17 23 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022317F15220, 40 bytes long.
Data: <``ñ # §Å # > 60 60 F1 17 23 02 00 00 20 A7 C5 19 23 02 00 00
{261} normal block at 0x0000022317F15E30, 16 bytes long.
Data: <ðhñ # > F0 68 F1 17 23 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022317F15F70, 16 bytes long.
Data: <Èhñ # > C8 68 F1 17 23 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022317F11A90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000022317F16010, 16 bytes long.
Data: < hñ # > A0 68 F1 17 23 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022317F168A0, 992 bytes long.
Data: < `ñ # ñ # > 10 60 F1 17 23 02 00 00 90 1A F1 17 23 02 00 00
{93} normal block at 0x0000022317F11130, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000022317F0D6C0, 16 bytes long.
Data: <àîï # > E0 EE EF 17 23 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000022317EFEEE0, 40 bytes long.
Data: <ÀÖð # 0 ñ # > C0 D6 F0 17 23 02 00 00 30 11 F1 17 23 02 00 00
{70} normal block at 0x0000022317F0DB70, 16 bytes long.
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{69} normal block at 0x0000022317F0DA80, 16 bytes long.
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{68} normal block at 0x0000022317F0DA30, 16 bytes long.
Data: <øW-,ö > F8 57 2D 2C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022317F0D490, 16 bytes long.
Data: <ØW-,ö > D8 57 2D 2C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022317F0DB20, 16 bytes long.
Data: <P -,ö > 50 04 2D 2C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022317F0D9E0, 16 bytes long.
Data: <0 -,ö > 30 04 2D 2C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022317F0D990, 16 bytes long.
Data: <à -,ö > E0 02 2D 2C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022317F0DEE0, 16 bytes long.
Data: < -,ö > 10 04 2D 2C F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022317F0D5D0, 16 bytes long.
Data: <p -,ö > 70 04 2D 2C F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022317F0DFD0, 16 bytes long.
Data: < À+,ö > 18 C0 2B 2C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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