Task 38643821
| Name | shp2_A20_A11_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0211_5 |
| Workunit | 31589699 |
| Created | 7 May 2026, 20:01:16 UTC |
| Sent | 7 May 2026, 20:01:20 UTC |
| Report deadline | 12 May 2026, 20:01:20 UTC |
| Received | 7 May 2026, 20:17:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650754 |
| Run time | 14 min 42 sec |
| CPU time | 14 min 23 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,336.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 727.06 MB |
| Peak swap size | 9.97 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>
21:02:40 (9168): wrapper (7.9.26016): starting
21:02:40 (9168): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A11_0.pdb
QB_A20_A11_0.xml
QB_A20_A11.inpcrd
QB_A20_A11_input.yaml
QB_A20_A11.pdb
QB_A20_A11.prmtop
QB_A20_A11_sys.xml
run.bat
run.sh
21:02:42 (9168): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:02:42 (9168): 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:\BOINCdata\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:\BOINCdata\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:\BOINCdata\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINCdata\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINCdata\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
21:16:35 (9168): C:/Windows/system32/cmd.exe exited; CPU time 863.218750
21:16:35 (9168): app exit status: 0x16
21:16:35 (9168): 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: 8955257 bytes.
Dumping objects ->
{3835229} normal block at 0x000001C466F36300, 48 bytes long.
Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74
{3835218} normal block at 0x000001C468C54750, 32 bytes long.
Data: <HOME=C:\BOINCdat> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 64 61 74
{3835207} normal block at 0x000001C468C543F0, 32 bytes long.
Data: <TMP=C:\BOINCdata> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 61
{3835196} normal block at 0x000001C468C54450, 32 bytes long.
Data: <TEMP=C:\BOINCdat> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74
{3835185} normal block at 0x000001C468C54990, 32 bytes long.
Data: <TMPDIR=C:\BOINCd> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 64
{3835154} normal block at 0x000001C466F35C70, 48 bytes long.
Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74
{3835143} normal block at 0x000001C468BB2270, 180 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) : {3835140} normal block at 0x000001C466F06590, 8 bytes long.
Data: < ëfÄ > 00 00 EB 66 C4 01 00 00
{3834543} normal block at 0x000001C468BB2630, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001C466F06540, 8 bytes long.
Data: <P`ÅhÄ > 50 60 C5 68 C4 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001C466F112D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C466EF5BC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001C466F12770, 16 bytes long.
Data: <H6ñfÄ > 48 36 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C466F124A0, 16 bytes long.
Data: < 6ñfÄ > 20 36 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C466F0D530, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001C466F12810, 16 bytes long.
Data: <ø5ñfÄ > F8 35 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C466F12C70, 16 bytes long.
Data: <Ð5ñfÄ > D0 35 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C466F12C20, 16 bytes long.
Data: <¨5ñfÄ > A8 35 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C466F12A90, 16 bytes long.
Data: < 5ñfÄ > 80 35 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C466F0E9E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001C466F12E50, 16 bytes long.
Data: <X[ïfÄ > 58 5B EF 66 C4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C466F0DD70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001C466F129A0, 16 bytes long.
Data: <0[ïfÄ > 30 5B EF 66 C4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C466F12360, 16 bytes long.
Data: < [ïfÄ > 08 5B EF 66 C4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C466F132B0, 16 bytes long.
Data: <àZïfÄ > E0 5A EF 66 C4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C466F12720, 16 bytes long.
Data: <¸ZïfÄ > B8 5A EF 66 C4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C466F126D0, 16 bytes long.
Data: < ZïfÄ > 90 5A EF 66 C4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C466F12680, 16 bytes long.
Data: <hZïfÄ > 68 5A EF 66 C4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C466F0DE90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001C466F12400, 16 bytes long.
Data: <@ZïfÄ > 40 5A EF 66 C4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C466EF5A40, 320 bytes long.
Data: < $ñfÄ ÞðfÄ > 00 24 F1 66 C4 01 00 00 90 DE F0 66 C4 01 00 00
{269} normal block at 0x000001C466F130D0, 16 bytes long.
Data: <`5ñfÄ > 60 35 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C466F12BD0, 16 bytes long.
Data: <85ñfÄ > 38 35 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C466F0DFB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001C466F12590, 16 bytes long.
Data: < 5ñfÄ > 10 35 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C466F0D8F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001C466F13260, 16 bytes long.
Data: <X4ñfÄ > 58 34 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C466F123B0, 16 bytes long.
Data: <04ñfÄ > 30 34 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C466F12F90, 16 bytes long.
Data: < 4ñfÄ > 08 34 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C466F12D10, 16 bytes long.
Data: <à3ñfÄ > E0 33 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C466F13030, 16 bytes long.
Data: <¸3ñfÄ > B8 33 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C466F12EF0, 16 bytes long.
Data: < 3ñfÄ > 90 33 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C466F13120, 16 bytes long.
Data: <ÀãðfÄ > C0 E3 F0 66 C4 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C466F0E3C0, 40 bytes long.
Data: < 1ñfÄ p\ófÄ > 20 31 F1 66 C4 01 00 00 70 5C F3 66 C4 01 00 00
{255} normal block at 0x000001C466F12FE0, 16 bytes long.
Data: <p3ñfÄ > 70 33 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001C466F12A40, 16 bytes long.
Data: <H3ñfÄ > 48 33 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001C466F0DAD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001C466F13080, 16 bytes long.
Data: < 3ñfÄ > 20 33 F1 66 C4 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001C466F13320, 992 bytes long.
Data: < 0ñfÄ ÐÚðfÄ > 80 30 F1 66 C4 01 00 00 D0 DA F0 66 C4 01 00 00
{87} normal block at 0x000001C466F0D7D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001C466F064F0, 16 bytes long.
Data: < éðfÄ > 00 E9 F0 66 C4 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001C466F0E900, 40 bytes long.
Data: <ðdðfÄ Ð×ðfÄ > F0 64 F0 66 C4 01 00 00 D0 D7 F0 66 C4 01 00 00
{64} normal block at 0x000001C466F06CC0, 16 bytes long.
Data: < êÐÎö > 80 EA D0 CE F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C466F06900, 16 bytes long.
Data: <@éÐÎö > 40 E9 D0 CE F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C466F06F40, 16 bytes long.
Data: <øWÍÎö > F8 57 CD CE F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C466F06C20, 16 bytes long.
Data: <ØWÍÎö > D8 57 CD CE F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C466F06720, 16 bytes long.
Data: <P ÍÎö > 50 04 CD CE F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C466F063B0, 16 bytes long.
Data: <0 ÍÎö > 30 04 CD CE F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C466F064A0, 16 bytes long.
Data: <à ÍÎö > E0 02 CD CE F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C466F06860, 16 bytes long.
Data: < ÍÎö > 10 04 CD CE F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001C466F06B80, 16 bytes long.
Data: <p ÍÎö > 70 04 CD CE F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001C466F070D0, 16 bytes long.
Data: < ÀËÎö > 18 C0 CB CE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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