Task 38643970
| Name | shp2_A12_A02_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7838_3 |
| Workunit | 31589649 |
| Created | 8 May 2026, 0:06:02 UTC |
| Sent | 8 May 2026, 0:06:07 UTC |
| Report deadline | 13 May 2026, 0:06:07 UTC |
| Received | 8 May 2026, 0:52:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 612984 |
| Run time | 41 min 32 sec |
| CPU time | 39 min 30 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,336.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 736.26 MB |
| Peak swap size | 5.47 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>
19:10:01 (16192): wrapper (7.9.26016): starting
19:10:01 (16192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
19:10:02 (16192): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:10:02 (16192): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
19:51:12 (16192): C:/Windows/system32/cmd.exe exited; CPU time 2370.343750
19:51:12 (16192): app exit status: 0x16
19:51:12 (16192): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 36397915 bytes.
Dumping objects ->
{3835624} normal block at 0x000001DBD3134860, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835613} normal block at 0x000001DBD3134BE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835602} normal block at 0x000001DBD3134780, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835591} normal block at 0x000001DBD3134710, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835580} normal block at 0x000001DBD3134A90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835549} normal block at 0x000001DBD4DD63C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835536} normal block at 0x000001DBD312D380, 8 bytes long.
Data: < RÓÛ > 00 00 52 D3 DB 01 00 00
{3833943} normal block at 0x000001DBD312D150, 8 bytes long.
Data: <pÖ ÓÛ > 70 D6 11 D3 DB 01 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001DBD3121460, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DBD3122450, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x000001DBD31354A0, 16 bytes long.
Data: <¸d ÓÛ > B8 64 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DBD3135E50, 16 bytes long.
Data: < d ÓÛ > 90 64 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DBD31312A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x000001DBD3135450, 16 bytes long.
Data: <hd ÓÛ > 68 64 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DBD3135E00, 16 bytes long.
Data: <@d ÓÛ > 40 64 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DBD3135DB0, 16 bytes long.
Data: < d ÓÛ > 18 64 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DBD3135D10, 16 bytes long.
Data: <ðc ÓÛ > F0 63 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DBD31348D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x000001DBD3135FE0, 16 bytes long.
Data: <¨ ÓÛ > A8 06 12 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DBD3131060, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x000001DBD3135C70, 16 bytes long.
Data: < ÓÛ > 80 06 12 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DBD3135770, 16 bytes long.
Data: <X ÓÛ > 58 06 12 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DBD3135BD0, 16 bytes long.
Data: <0 ÓÛ > 30 06 12 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DBD3135B80, 16 bytes long.
Data: < ÓÛ > 08 06 12 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DBD3136080, 16 bytes long.
Data: <à ÓÛ > E0 05 12 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DBD3135310, 16 bytes long.
Data: <¸ ÓÛ > B8 05 12 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DBD31306A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x000001DBD3135860, 16 bytes long.
Data: < ÓÛ > 90 05 12 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DBD3120590, 320 bytes long.
Data: <`X ÓÛ   ÓÛ > 60 58 13 D3 DB 01 00 00 A0 06 13 D3 DB 01 00 00
{267} normal block at 0x000001DBD31354F0, 16 bytes long.
Data: <Ðc ÓÛ > D0 63 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DBD31359A0, 16 bytes long.
Data: <¨c ÓÛ > A8 63 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DBD31308E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x000001DBD3135590, 16 bytes long.
Data: < c ÓÛ > 80 63 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DBD3131000, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x000001DBD3135A40, 16 bytes long.
Data: <Èb ÓÛ > C8 62 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DBD3135CC0, 16 bytes long.
Data: < b ÓÛ > A0 62 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DBD3135AE0, 16 bytes long.
Data: <xb ÓÛ > 78 62 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DBD31359F0, 16 bytes long.
Data: <Pb ÓÛ > 50 62 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001DBD31357C0, 16 bytes long.
Data: <(b ÓÛ > 28 62 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001DBD3135C20, 16 bytes long.
Data: < b ÓÛ > 00 62 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001DBD3135A90, 16 bytes long.
Data: <ðG ÓÛ > F0 47 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001DBD31347F0, 40 bytes long.
Data: < Z ÓÛ ÀcÝÔÛ > 90 5A 13 D3 DB 01 00 00 C0 63 DD D4 DB 01 00 00
{253} normal block at 0x000001DBD31351D0, 16 bytes long.
Data: <àa ÓÛ > E0 61 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001DBD3135900, 16 bytes long.
Data: <¸a ÓÛ > B8 61 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001DBD3130D60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x000001DBD3135D60, 16 bytes long.
Data: < a ÓÛ > 90 61 13 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000001DBD3136190, 992 bytes long.
Data: <`] ÓÛ ` ÓÛ > 60 5D 13 D3 DB 01 00 00 60 0D 13 D3 DB 01 00 00
{85} normal block at 0x000001DBD3130DC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x000001DBD312D100, 16 bytes long.
Data: <@í ÓÛ > 40 ED 11 D3 DB 01 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001DBD311ED40, 40 bytes long.
Data: < Ñ ÓÛ À ÓÛ > 00 D1 12 D3 DB 01 00 00 C0 0D 13 D3 DB 01 00 00
{62} normal block at 0x000001DBD312CF20, 16 bytes long.
Data: < êëwö > 80 EA EB 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DBD312D920, 16 bytes long.
Data: <@éëwö > 40 E9 EB 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001DBD312D880, 16 bytes long.
Data: <øWèwö > F8 57 E8 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001DBD312D1F0, 16 bytes long.
Data: <ØWèwö > D8 57 E8 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001DBD312CF70, 16 bytes long.
Data: <P èwö > 50 04 E8 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001DBD312D7E0, 16 bytes long.
Data: <0 èwö > 30 04 E8 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001DBD312DA10, 16 bytes long.
Data: <à èwö > E0 02 E8 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001DBD312D0B0, 16 bytes long.
Data: < èwö > 10 04 E8 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001DBD312D240, 16 bytes long.
Data: <p èwö > 70 04 E8 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001DBD312DDD0, 16 bytes long.
Data: < Àæwö > 18 C0 E6 77 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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