Task 38643073
| Name | shp2_A20_A09_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2360_0 |
| Workunit | 31589691 |
| Created | 7 May 2026, 10:42:29 UTC |
| Sent | 7 May 2026, 10:42:39 UTC |
| Report deadline | 12 May 2026, 10:42:39 UTC |
| Received | 7 May 2026, 15:31:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 623367 |
| Run time | 9 min 41 sec |
| CPU time | 8 min 17 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,066.94 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 741.26 MB |
| Peak swap size | 6.97 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>
11:20:19 (30840): wrapper (7.9.26016): starting
11:20:19 (30840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
11:20:21 (30840): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:20:21 (30840): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
11:29:02 (30840): C:/Windows/system32/cmd.exe exited; CPU time 497.843750
11:29:02 (30840): app exit status: 0x16
11:29:02 (30840): called boinc_finish(195)
0 bytes in 0 Free Blocks.
428 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: 8871402 bytes.
Dumping objects ->
{3835585} normal block at 0x000002029BEF4910, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835574} normal block at 0x000002029BEF4B40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835563} normal block at 0x000002029BEF4DE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835552} normal block at 0x000002029BEF48A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835541} normal block at 0x000002029BEF4E50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835510} normal block at 0x000002029DB762A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835499} normal block at 0x000002029DB8A5C0, 86 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) : {3835496} normal block at 0x000002029BEEE440, 8 bytes long.
Data: < å› > 00 00 E5 9B 02 02 00 00
{3834696} normal block at 0x000002029DB8AC00, 86 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000002029BEEE3A0, 8 bytes long.
Data: <P¸ñ› > 50 B8 F1 9B 02 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002029BEED4D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002029BEE5630, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000002029BEF3B80, 16 bytes long.
Data: <èFï› > E8 46 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002029BEF36D0, 16 bytes long.
Data: <ÀFï› > C0 46 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002029BEF16C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000002029BEF3950, 16 bytes long.
Data: < Fï› > 98 46 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002029BEF3E00, 16 bytes long.
Data: <pFï› > 70 46 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002029BEF3F90, 16 bytes long.
Data: <HFï› > 48 46 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002029BEF3A40, 16 bytes long.
Data: < Fï› > 20 46 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002029BEF4980, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000002029BEF35E0, 16 bytes long.
Data: <8ñí› > 38 F1 ED 9B 02 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002029BEF1A80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000002029BEF3860, 16 bytes long.
Data: < ñí› > 10 F1 ED 9B 02 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002029BEF3B30, 16 bytes long.
Data: <èðí› > E8 F0 ED 9B 02 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002029BEF3BD0, 16 bytes long.
Data: <Àðí› > C0 F0 ED 9B 02 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002029BEF3D10, 16 bytes long.
Data: < ðí› > 98 F0 ED 9B 02 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002029BEF3900, 16 bytes long.
Data: <pðí› > 70 F0 ED 9B 02 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002029BEF3C20, 16 bytes long.
Data: <Hðí› > 48 F0 ED 9B 02 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002029BEF1CC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000002029BEF3E50, 16 bytes long.
Data: < ðí› > 20 F0 ED 9B 02 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002029BEDF020, 320 bytes long.
Data: <P>ï› À ï› > 50 3E EF 9B 02 02 00 00 C0 1C EF 9B 02 02 00 00
{268} normal block at 0x000002029BEF3F40, 16 bytes long.
Data: < Fï› > 00 46 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002029BEF3DB0, 16 bytes long.
Data: <ØEï› > D8 45 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002029BEF1180, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000002029BEF3590, 16 bytes long.
Data: <°Eï› > B0 45 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002029BEF1AE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000002029BEF39F0, 16 bytes long.
Data: <øDï› > F8 44 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002029BEF39A0, 16 bytes long.
Data: <ÐDï› > D0 44 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002029BEF3AE0, 16 bytes long.
Data: <¨Dï› > A8 44 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002029BEF4170, 16 bytes long.
Data: < Dï› > 80 44 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002029BEF3D60, 16 bytes long.
Data: <XDï› > 58 44 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002029BEF34F0, 16 bytes long.
Data: <0Dï› > 30 44 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002029BEF3C70, 16 bytes long.
Data: < íí› > 20 ED ED 9B 02 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002029BEDED20, 40 bytes long.
Data: <p<ï›  b· > 70 3C EF 9B 02 02 00 00 A0 62 B7 9D 02 02 00 00
{254} normal block at 0x000002029BEF3A90, 16 bytes long.
Data: < Dï› > 10 44 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002029BEF4350, 16 bytes long.
Data: <èCï› > E8 43 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002029BEF1660, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000002029BEF3450, 16 bytes long.
Data: <ÀCï› > C0 43 EF 9B 02 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000002029BEF43C0, 992 bytes long.
Data: <P4ï› ` ï› > 50 34 EF 9B 02 02 00 00 60 16 EF 9B 02 02 00 00
{86} normal block at 0x000002029BEF1C60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000002029BEEE120, 16 bytes long.
Data: <àÄí› > E0 C4 ED 9B 02 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000002029BEDC4E0, 40 bytes long.
Data: < áî› ` ï› > 20 E1 EE 9B 02 02 00 00 60 1C EF 9B 02 02 00 00
{63} normal block at 0x000002029BEEE7B0, 16 bytes long.
Data: < êz\ö > 80 EA 7A 5C F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002029BEEE6C0, 16 bytes long.
Data: <@éz\ö > 40 E9 7A 5C F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002029BEEDC70, 16 bytes long.
Data: <øWw\ö > F8 57 77 5C F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002029BEEE260, 16 bytes long.
Data: <ØWw\ö > D8 57 77 5C F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002029BEEE760, 16 bytes long.
Data: <P w\ö > 50 04 77 5C F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002029BEEE4E0, 16 bytes long.
Data: <0 w\ö > 30 04 77 5C F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002029BEEE3F0, 16 bytes long.
Data: <à w\ö > E0 02 77 5C F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002029BEEEA30, 16 bytes long.
Data: < w\ö > 10 04 77 5C F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002029BEEE940, 16 bytes long.
Data: <p w\ö > 70 04 77 5C F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002029BEEE8A0, 16 bytes long.
Data: < Àu\ö > 18 C0 75 5C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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