Task 38642984
| Name | shp2_A04_A02_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0890_0 |
| Workunit | 31589605 |
| Created | 7 May 2026, 10:33:56 UTC |
| Sent | 7 May 2026, 10:34:01 UTC |
| Report deadline | 12 May 2026, 10:34:01 UTC |
| Received | 7 May 2026, 13:49:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 604231 |
| Run time | 15 min 27 sec |
| CPU time | 15 min 27 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 82,585.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 765.63 MB |
| Peak swap size | 13.34 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:33:28 (28344): wrapper (7.9.26016): starting
08:33:28 (28344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
08:33:30 (28344): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:33:30 (28344): 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 'M:\BOINC\slots\7\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 'M:\BOINC\slots\7\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 "M:\BOINC\slots\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "M:\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "M:\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "M:\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "M:\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\7\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
08:49:08 (28344): C:/Windows/system32/cmd.exe exited; CPU time 938.000000
08:49:08 (28344): app exit status: 0x16
08:49:08 (28344): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 17480747 bytes.
Dumping objects ->
{3835618} normal block at 0x000001B00C5E4EF0, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835607} normal block at 0x000001B00E3504D0, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835596} normal block at 0x000001B00E350D10, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835585} normal block at 0x000001B00E350590, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835574} normal block at 0x000001B00E34F870, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{3835543} normal block at 0x000001B00C5E4E80, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835532} normal block at 0x000001B00C649FF0, 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) : {3835529} normal block at 0x000001B00C5DD480, 8 bytes long.
Data: < ­ ° > 00 00 AD 0C B0 01 00 00
{3834729} normal block at 0x000001B00C649F20, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x000001B00C5DD8E0, 8 bytes long.
Data: <ðØ\ ° > F0 D8 5C 0C B0 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001B00C5D1840, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001B00C5D2150, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001B00C5E6030, 16 bytes long.
Data: <Hk^ ° > 48 6B 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B00C5E63F0, 16 bytes long.
Data: < k^ ° > 20 6B 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B00C5E0190, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001B00C5E6260, 16 bytes long.
Data: <øj^ ° > F8 6A 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B00C5E6620, 16 bytes long.
Data: <Ðj^ ° > D0 6A 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B00C5E5A40, 16 bytes long.
Data: <¨j^ ° > A8 6A 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B00C5E5EF0, 16 bytes long.
Data: < j^ ° > 80 6A 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B00C5E4C50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001B00C5E5EA0, 16 bytes long.
Data: < ] ° > 18 00 5D 0C B0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B00C5DFFB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001B00C5E5AE0, 16 bytes long.
Data: <ðÿ\ ° > F0 FF 5C 0C B0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B00C5E5950, 16 bytes long.
Data: <Èÿ\ ° > C8 FF 5C 0C B0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B00C5E59A0, 16 bytes long.
Data: < ÿ\ ° > A0 FF 5C 0C B0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B00C5E59F0, 16 bytes long.
Data: <xÿ\ ° > 78 FF 5C 0C B0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B00C5E5E50, 16 bytes long.
Data: <Pÿ\ ° > 50 FF 5C 0C B0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B00C5E5E00, 16 bytes long.
Data: <(ÿ\ ° > 28 FF 5C 0C B0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B00C5E0130, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001B00C5E63A0, 16 bytes long.
Data: < ÿ\ ° > 00 FF 5C 0C B0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B00C5CFF00, 320 bytes long.
Data: < c^ ° 0 ^ ° > A0 63 5E 0C B0 01 00 00 30 01 5E 0C B0 01 00 00
{278} normal block at 0x000001B00C5E67B0, 16 bytes long.
Data: <`j^ ° > 60 6A 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B00C5E58B0, 16 bytes long.
Data: <8j^ ° > 38 6A 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B00C5DFD10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001B00C5E5DB0, 16 bytes long.
Data: < j^ ° > 10 6A 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B00C5E0250, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001B00C5E6530, 16 bytes long.
Data: <Xi^ ° > 58 69 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B00C5E5B30, 16 bytes long.
Data: <0i^ ° > 30 69 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B00C5E61C0, 16 bytes long.
Data: < i^ ° > 08 69 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B00C5E5D60, 16 bytes long.
Data: <àh^ ° > E0 68 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B00C5E5D10, 16 bytes long.
Data: <¸h^ ° > B8 68 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B00C5E5C70, 16 bytes long.
Data: < h^ ° > 90 68 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B00C5E5900, 16 bytes long.
Data: < R^ ° > 00 52 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B00C5E5200, 40 bytes long.
Data: < Y^ ° N^ ° > 00 59 5E 0C B0 01 00 00 80 4E 5E 0C B0 01 00 00
{264} normal block at 0x000001B00C5E65D0, 16 bytes long.
Data: <ph^ ° > 70 68 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B00C5E6710, 16 bytes long.
Data: <Hh^ ° > 48 68 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B00C5DF6B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001B00C5E5860, 16 bytes long.
Data: < h^ ° > 20 68 5E 0C B0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B00C5E6820, 992 bytes long.
Data: <`X^ ° °ö] ° > 60 58 5E 0C B0 01 00 00 B0 F6 5D 0C B0 01 00 00
{96} normal block at 0x000001B00C5DF710, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001B00C5DE150, 16 bytes long.
Data: < å\ ° > 20 E5 5C 0C B0 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001B00C5CE520, 40 bytes long.
Data: <Pá] ° ÷] ° > 50 E1 5D 0C B0 01 00 00 10 F7 5D 0C B0 01 00 00
{73} normal block at 0x000001B00C5DDC00, 16 bytes long.
Data: < ê2`ö > 80 EA 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B00C5DE0B0, 16 bytes long.
Data: <@é2`ö > 40 E9 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B00C5DDE30, 16 bytes long.
Data: <øW/`ö > F8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B00C5DD340, 16 bytes long.
Data: <ØW/`ö > D8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B00C5DD890, 16 bytes long.
Data: <P /`ö > 50 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B00C5DD6B0, 16 bytes long.
Data: <0 /`ö > 30 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B00C5DD930, 16 bytes long.
Data: <à /`ö > E0 02 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B00C5DD2F0, 16 bytes long.
Data: < /`ö > 10 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B00C5DDFC0, 16 bytes long.
Data: <p /`ö > 70 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B00C5DE060, 16 bytes long.
Data: < À-`ö > 18 C0 2D 60 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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