Task 38643165
| Name | shp2_A09_A08_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7471_1 |
| Workunit | 31589637 |
| Created | 7 May 2026, 10:52:21 UTC |
| Sent | 7 May 2026, 10:52:27 UTC |
| Report deadline | 12 May 2026, 10:52:27 UTC |
| Received | 7 May 2026, 10:57:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648521 |
| Run time | 3 min 53 sec |
| CPU time | 2 min 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,693.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 900.81 MB |
| Peak swap size | 10.13 GB |
| Peak disk usage | 2.81 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>
06:53:25 (25356): wrapper (7.9.26016): starting
06:53:25 (25356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
06:53:27 (25356): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:53:27 (25356): 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
06:56:23 (25356): C:/Windows/system32/cmd.exe exited; CPU time 159.468750
06:56:23 (25356): app exit status: 0x16
06:56:23 (25356): 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: 2366215 bytes.
Dumping objects ->
{3835266} normal block at 0x000001E95B476C40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835255} normal block at 0x000001E95B476BD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835244} normal block at 0x000001E95B476B60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835233} normal block at 0x000001E95B476AF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835222} normal block at 0x000001E95B476A80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835191} normal block at 0x000001E95D1B8370, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835180} normal block at 0x000001E95B4C0F40, 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) : {3835177} normal block at 0x000001E95B46D370, 8 bytes long.
Data: < >[é > 00 00 3E 5B E9 01 00 00
{3834553} normal block at 0x000001E95B4C0CD0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833941} normal block at 0x000001E95B46D6E0, 8 bytes long.
Data: <ÐÔE[é > D0 D4 45 5B E9 01 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001E95B460DA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E95B462320, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x000001E95B477C70, 16 bytes long.
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{285} normal block at 0x000001E95B476F00, 16 bytes long.
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{284} normal block at 0x000001E95B470200, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{283} normal block at 0x000001E95B477A90, 16 bytes long.
Data: <X G[é > 58 80 47 5B E9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E95B477540, 16 bytes long.
Data: <0 G[é > 30 80 47 5B E9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E95B4774A0, 16 bytes long.
Data: < G[é > 08 80 47 5B E9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E95B476DC0, 16 bytes long.
Data: <à G[é > E0 7F 47 5B E9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E95B476620, 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 0x000001E95B476EB0, 16 bytes long.
Data: <èëE[é > E8 EB 45 5B E9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E95B470980, 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 0x000001E95B477400, 16 bytes long.
Data: <ÀëE[é > C0 EB 45 5B E9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E95B477360, 16 bytes long.
Data: < ëE[é > 98 EB 45 5B E9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E95B477590, 16 bytes long.
Data: <pëE[é > 70 EB 45 5B E9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E95B477310, 16 bytes long.
Data: <HëE[é > 48 EB 45 5B E9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E95B4778B0, 16 bytes long.
Data: < ëE[é > 20 EB 45 5B E9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E95B4776D0, 16 bytes long.
Data: <øêE[é > F8 EA 45 5B E9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E95B470440, 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 0x000001E95B477B80, 16 bytes long.
Data: <ÐêE[é > D0 EA 45 5B E9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E95B45EAD0, 320 bytes long.
Data: < {G[é @ G[é > 80 7B 47 5B E9 01 00 00 40 04 47 5B E9 01 00 00
{266} normal block at 0x000001E95B477450, 16 bytes long.
Data: <À G[é > C0 7F 47 5B E9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E95B477220, 16 bytes long.
Data: < G[é > 98 7F 47 5B E9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E95B470920, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x000001E95B476E60, 16 bytes long.
Data: <p G[é > 70 7F 47 5B E9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E95B4710A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x000001E95B477770, 16 bytes long.
Data: <¸~G[é > B8 7E 47 5B E9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E95B4772C0, 16 bytes long.
Data: < ~G[é > 90 7E 47 5B E9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E95B477630, 16 bytes long.
Data: <h~G[é > 68 7E 47 5B E9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E95B477C20, 16 bytes long.
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{257} normal block at 0x000001E95B4773B0, 16 bytes long.
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{256} normal block at 0x000001E95B4779F0, 16 bytes long.
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{254} normal block at 0x000001E95B477950, 16 bytes long.
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{253} normal block at 0x000001E95B4765B0, 40 bytes long.
Data: <PyG[é pƒ ]é > 50 79 47 5B E9 01 00 00 70 83 1B 5D E9 01 00 00
{252} normal block at 0x000001E95B4774F0, 16 bytes long.
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{251} normal block at 0x000001E95B4775E0, 16 bytes long.
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{250} normal block at 0x000001E95B4703E0, 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 0x000001E95B477900, 16 bytes long.
Data: < }G[é > 80 7D 47 5B E9 01 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x000001E95B477D80, 992 bytes long.
Data: < yG[é à G[é > 00 79 47 5B E9 01 00 00 E0 03 47 5B E9 01 00 00
{84} normal block at 0x000001E95B470DA0, 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 0x000001E95B46D640, 16 bytes long.
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{82} normal block at 0x000001E95B45E120, 40 bytes long.
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{61} normal block at 0x000001E95B46DA50, 16 bytes long.
Data: < ê.Ý÷ > 80 EA 2E DD F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E95B46CE20, 16 bytes long.
Data: <@é.Ý÷ > 40 E9 2E DD F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E95B46D5F0, 16 bytes long.
Data: <øW+Ý÷ > F8 57 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E95B46D9B0, 16 bytes long.
Data: <ØW+Ý÷ > D8 57 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E95B46D730, 16 bytes long.
Data: <P +Ý÷ > 50 04 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001E95B46D8C0, 16 bytes long.
Data: <0 +Ý÷ > 30 04 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001E95B46D1E0, 16 bytes long.
Data: <à +Ý÷ > E0 02 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001E95B46D500, 16 bytes long.
Data: < +Ý÷ > 10 04 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001E95B46D050, 16 bytes long.
Data: <p +Ý÷ > 70 04 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000001E95B46CF10, 16 bytes long.
Data: < À)Ý÷ > 18 C0 29 DD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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