Task 38617526
| Name | p38_2_A04_A29_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND6233_0 |
| Workunit | 31569169 |
| Created | 18 Apr 2026, 5:04:21 UTC |
| Sent | 18 Apr 2026, 5:04:26 UTC |
| Report deadline | 23 Apr 2026, 5:04:26 UTC |
| Received | 18 Apr 2026, 16:34:44 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 632099 |
| Run time | 1 hours 19 min 51 sec |
| CPU time | 1 hours 19 min 51 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 30,034.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 670.54 MB |
| Peak swap size | 12.90 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
17:24:13 (15976): wrapper (7.9.26016): starting
17:24:13 (15976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
17:24:15 (15976): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:24:15 (15976): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
18:40:03 (15976): C:/Windows/system32/cmd.exe exited; CPU time 4791.937500
18:40:03 (15976): app exit status: 0x16
18:40:03 (15976): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 62059065 bytes.
Dumping objects ->
{3835332} normal block at 0x0000017E146F0E60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835321} normal block at 0x0000017E146F0D10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835310} normal block at 0x0000017E146F0CA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835299} normal block at 0x0000017E146F12C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x0000017E146F0B50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835257} normal block at 0x0000017E1479BAF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835246} normal block at 0x0000017E14710AF0, 160 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) : {3835243} normal block at 0x0000017E12AC7DA0, 8 bytes long.
Data: < ¨ ~ > 00 00 A8 12 7E 01 00 00
{3834597} normal block at 0x0000017E14710690, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x0000017E12AC7F80, 8 bytes long.
Data: < àº ~ > A0 E0 BA 12 7E 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000017E12AD1C30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000017E12AB5EF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000017E12AD3260, 16 bytes long.
Data: <h>­ ~ > 68 3E AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000017E12AD2CC0, 16 bytes long.
Data: <@>­ ~ > 40 3E AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000017E12ACE3C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000017E12AD3AD0, 16 bytes long.
Data: < >­ ~ > 18 3E AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000017E12AD3210, 16 bytes long.
Data: <ð=­ ~ > F0 3D AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000017E12AD3940, 16 bytes long.
Data: <È=­ ~ > C8 3D AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000017E12AD3760, 16 bytes long.
Data: < =­ ~ > A0 3D AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000017E12ACC6B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000017E12AD38F0, 16 bytes long.
Data: < ^« ~ > 88 5E AB 12 7E 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000017E12ACE420, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000017E12AD38A0, 16 bytes long.
Data: <`^« ~ > 60 5E AB 12 7E 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000017E12AD31C0, 16 bytes long.
Data: <8^« ~ > 38 5E AB 12 7E 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000017E12AD2F90, 16 bytes long.
Data: < ^« ~ > 10 5E AB 12 7E 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000017E12AD3A80, 16 bytes long.
Data: <è]« ~ > E8 5D AB 12 7E 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000017E12AD3440, 16 bytes long.
Data: <À]« ~ > C0 5D AB 12 7E 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000017E12AD3670, 16 bytes long.
Data: < ]« ~ > 98 5D AB 12 7E 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000017E12ACE060, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000017E12AD39E0, 16 bytes long.
Data: <p]« ~ > 70 5D AB 12 7E 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000017E12AB5D70, 320 bytes long.
Data: <à9­ ~ `ଠ~ > E0 39 AD 12 7E 01 00 00 60 E0 AC 12 7E 01 00 00
{279} normal block at 0x0000017E12AD3850, 16 bytes long.
Data: < =­ ~ > 80 3D AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000017E12AD3170, 16 bytes long.
Data: <X=­ ~ > 58 3D AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000017E12ACE360, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000017E12AD3120, 16 bytes long.
Data: <0=­ ~ > 30 3D AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000017E12ACE8A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000017E12AD30D0, 16 bytes long.
Data: <x<­ ~ > 78 3C AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000017E12AD2EA0, 16 bytes long.
Data: <P<­ ~ > 50 3C AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017E12AD3710, 16 bytes long.
Data: <(<­ ~ > 28 3C AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000017E12AD36C0, 16 bytes long.
Data: < <­ ~ > 00 3C AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000017E12AD3620, 16 bytes long.
Data: <Ø;­ ~ > D8 3B AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017E12AD2E00, 16 bytes long.
Data: <°;­ ~ > B0 3B AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000017E12AD33F0, 16 bytes long.
Data: <pȬ ~ > 70 C8 AC 12 7E 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000017E12ACC870, 40 bytes long.
Data: <ð3­ ~ ðºy ~ > F0 33 AD 12 7E 01 00 00 F0 BA 79 14 7E 01 00 00
{265} normal block at 0x0000017E12AD2FE0, 16 bytes long.
Data: < ;­ ~ > 90 3B AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000017E12AD2D60, 16 bytes long.
Data: <h;­ ~ > 68 3B AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000017E12ACE120, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000017E12AD3580, 16 bytes long.
Data: <@;­ ~ > 40 3B AD 12 7E 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000017E12AD3B40, 992 bytes long.
Data: < 5­ ~ ᬠ~ > 80 35 AD 12 7E 01 00 00 20 E1 AC 12 7E 01 00 00
{97} normal block at 0x0000017E12ACE960, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000017E12AC7D50, 16 bytes long.
Data: <@Ƭ ~ > 40 C6 AC 12 7E 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000017E12ACC640, 40 bytes long.
Data: <P}¬ ~ `é¬ ~ > 50 7D AC 12 7E 01 00 00 60 E9 AC 12 7E 01 00 00
{74} normal block at 0x0000017E12AC7D00, 16 bytes long.
Data: < ê²]÷ > 80 EA B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000017E12AC7B70, 16 bytes long.
Data: <@é²]÷ > 40 E9 B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000017E12AC7940, 16 bytes long.
Data: <øW¯]÷ > F8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000017E12AC7A80, 16 bytes long.
Data: <ØW¯]÷ > D8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000017E12AC7CB0, 16 bytes long.
Data: <P ¯]÷ > 50 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000017E12AC78F0, 16 bytes long.
Data: <0 ¯]÷ > 30 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000017E12AC78A0, 16 bytes long.
Data: <à ¯]÷ > E0 02 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000017E12AC7760, 16 bytes long.
Data: < ¯]÷ > 10 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000017E12AC7C60, 16 bytes long.
Data: <p ¯]÷ > 70 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000017E12AC7850, 16 bytes long.
Data: < À­]÷ > 18 C0 AD 5D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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