Task 38645008
| Name | shp2_A10_A23_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9705_8 |
| Workunit | 31589639 |
| Created | 11 May 2026, 15:11:37 UTC |
| Sent | 11 May 2026, 15:11:45 UTC |
| Report deadline | 16 May 2026, 15:11:45 UTC |
| Received | 11 May 2026, 15:36:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 619022 |
| Run time | 3 min 13 sec |
| CPU time | 1 min 37 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,334.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 732.31 MB |
| Peak swap size | 7.15 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>
08:32:14 (6508): wrapper (7.9.26016): starting
08:32:14 (6508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
08:32:21 (6508): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:32:21 (6508): 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
08:34:34 (6508): C:/Windows/system32/cmd.exe exited; CPU time 97.640625
08:34:34 (6508): app exit status: 0x16
08:34:34 (6508): 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: 1384911 bytes.
Dumping objects ->
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{3835288} normal block at 0x000002293E8A4620, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x000002293E8A4700, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000002293E8A4B60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x00000229404B8970, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x00000229404CF640, 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) : {3835221} normal block at 0x000002293E89A380, 8 bytes long.
Data: < Õ>) > 00 00 D5 3E 29 02 00 00
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Data: <`rJ@) > 60 72 4A 40 29 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002293E8A14C0, 260 bytes long.
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{286} normal block at 0x000002293E89F7B0, 32 bytes long.
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{285} normal block at 0x000002293E8A6180, 16 bytes long.
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{283} normal block at 0x000002293E8A5E10, 16 bytes long.
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{282} normal block at 0x000002293E8A5690, 16 bytes long.
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{281} normal block at 0x000002293E8A5460, 16 bytes long.
Data: <Hç >) > 48 E7 88 3E 29 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002293E8A5AF0, 16 bytes long.
Data: < ç >) > 20 E7 88 3E 29 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002293E8A5370, 16 bytes long.
Data: <øæ >) > F8 E6 88 3E 29 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002293E8A0530, 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 0x000002293E8A53C0, 16 bytes long.
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{274} normal block at 0x000002293E8A5C80, 16 bytes long.
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{273} normal block at 0x000002293E8A0230, 32 bytes long.
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{271} normal block at 0x000002293E8A0110, 32 bytes long.
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{270} normal block at 0x000002293E8A55F0, 16 bytes long.
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Data: < cŠ>) > 00 63 8A 3E 29 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002293E8A5D20, 16 bytes long.
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{263} normal block at 0x000002293E8A57D0, 16 bytes long.
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{262} normal block at 0x000002293E8A48C0, 40 bytes long.
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{261} normal block at 0x000002293E8A5AA0, 16 bytes long.
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{260} normal block at 0x000002293E8A5A00, 16 bytes long.
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{259} normal block at 0x000002293E89F810, 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 0x000002293E8A5DC0, 16 bytes long.
Data: <ðaŠ>) > F0 61 8A 3E 29 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002293E8A61F0, 992 bytes long.
Data: <À]Š>) ø‰>) > C0 5D 8A 3E 29 02 00 00 10 F8 89 3E 29 02 00 00
{93} normal block at 0x000002293E89FAB0, 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 0x000002293E89A9C0, 16 bytes long.
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{91} normal block at 0x000002293E89F5E0, 40 bytes long.
Data: <À©‰>) °ú‰>) > C0 A9 89 3E 29 02 00 00 B0 FA 89 3E 29 02 00 00
{70} normal block at 0x000002293E89A560, 16 bytes long.
Data: < êÎËö > 80 EA CE CB F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002293E89AE70, 16 bytes long.
Data: <@éÎËö > 40 E9 CE CB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002293E89ACE0, 16 bytes long.
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{67} normal block at 0x000002293E89A150, 16 bytes long.
Data: <ØWËËö > D8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002293E89AA10, 16 bytes long.
Data: <P ËËö > 50 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002293E89ADD0, 16 bytes long.
Data: <0 ËËö > 30 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002293E89A740, 16 bytes long.
Data: <à ËËö > E0 02 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002293E89A880, 16 bytes long.
Data: < ËËö > 10 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002293E89AD80, 16 bytes long.
Data: <p ËËö > 70 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002293E89AC40, 16 bytes long.
Data: < ÀÉËö > 18 C0 C9 CB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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