Task 38643291
| Name | shp2_A22_A05_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2978_2 |
| Workunit | 31589742 |
| Created | 7 May 2026, 12:01:35 UTC |
| Sent | 7 May 2026, 12:01:38 UTC |
| Report deadline | 12 May 2026, 12:01:38 UTC |
| Received | 7 May 2026, 12:16:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 641051 |
| Run time | 13 min |
| CPU time | 11 min 4 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 53,462.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 785.46 MB |
| Peak swap size | 13.16 GB |
| Peak disk usage | 3.72 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>
08:02:23 (34936): wrapper (7.9.26016): starting
08:02:23 (34936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
08:02:24 (34936): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:02:24 (34936): 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\32\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\32\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\32\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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\32\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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
08:13:29 (34936): C:/Windows/system32/cmd.exe exited; CPU time 664.468750
08:13:29 (34936): app exit status: 0x16
08:13:29 (34936): 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: 12737191 bytes.
Dumping objects ->
{3835197} normal block at 0x000001CEE1294600, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x000001CEE1294520, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835175} normal block at 0x000001CEE1294440, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835164} normal block at 0x000001CEE1294590, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835153} normal block at 0x000001CEE1294360, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835122} normal block at 0x000001CEE34679A0, 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) : {3835109} normal block at 0x000001CEE128E160, 8 bytes long.
Data: < áÎ > 00 00 05 E1 CE 01 00 00
{3833959} normal block at 0x000001CEE128E0C0, 8 bytes long.
Data: < GãÎ > 20 8F 47 E3 CE 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CEE1285640, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CEE128FF40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001CEE1294C20, 16 bytes long.
Data: <H[)áÎ > 48 5B 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CEE1294A90, 16 bytes long.
Data: < [)áÎ > 20 5B 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CEE128F0B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001CEE12957B0, 16 bytes long.
Data: <øZ)áÎ > F8 5A 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CEE1294FE0, 16 bytes long.
Data: <ÐZ)áÎ > D0 5A 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CEE1295350, 16 bytes long.
Data: <¨Z)áÎ > A8 5A 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CEE1295710, 16 bytes long.
Data: < Z)áÎ > 80 5A 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CEE1294210, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001CEE1295620, 16 bytes long.
Data: <8ß'áÎ > 38 DF 27 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CEE128F830, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001CEE1295080, 16 bytes long.
Data: < ß'áÎ > 10 DF 27 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CEE12949F0, 16 bytes long.
Data: <èÞ'áÎ > E8 DE 27 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CEE12955D0, 16 bytes long.
Data: <ÀÞ'áÎ > C0 DE 27 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CEE1294F90, 16 bytes long.
Data: < Þ'áÎ > 98 DE 27 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CEE1294900, 16 bytes long.
Data: <pÞ'áÎ > 70 DE 27 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CEE1295210, 16 bytes long.
Data: <HÞ'áÎ > 48 DE 27 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CEE128F770, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001CEE1295530, 16 bytes long.
Data: < Þ'áÎ > 20 DE 27 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CEE127DE20, 320 bytes long.
Data: <0U)áÎ p÷(áÎ > 30 55 29 E1 CE 01 00 00 70 F7 28 E1 CE 01 00 00
{275} normal block at 0x000001CEE12949A0, 16 bytes long.
Data: <`Z)áÎ > 60 5A 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CEE1294950, 16 bytes long.
Data: <8Z)áÎ > 38 5A 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CEE128F7D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001CEE12948B0, 16 bytes long.
Data: < Z)áÎ > 10 5A 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CEE128EC30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001CEE1295760, 16 bytes long.
Data: <XY)áÎ > 58 59 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CEE1294BD0, 16 bytes long.
Data: <0Y)áÎ > 30 59 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CEE1294C70, 16 bytes long.
Data: < Y)áÎ > 08 59 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CEE1294D10, 16 bytes long.
Data: <àX)áÎ > E0 58 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CEE12952B0, 16 bytes long.
Data: <¸X)áÎ > B8 58 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CEE1294B80, 16 bytes long.
Data: < X)áÎ > 90 58 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CEE1294B30, 16 bytes long.
Data: <PG)áÎ > 50 47 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CEE1294750, 40 bytes long.
Data: <0K)áÎ  yFãÎ > 30 4B 29 E1 CE 01 00 00 A0 79 46 E3 CE 01 00 00
{261} normal block at 0x000001CEE1294E50, 16 bytes long.
Data: <pX)áÎ > 70 58 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CEE1294A40, 16 bytes long.
Data: <HX)áÎ > 48 58 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CEE128F410, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001CEE1295580, 16 bytes long.
Data: < X)áÎ > 20 58 29 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CEE1295820, 992 bytes long.
Data: < U)áÎ ô(áÎ > 80 55 29 E1 CE 01 00 00 10 F4 28 E1 CE 01 00 00
{93} normal block at 0x000001CEE128F2F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001CEE128E570, 16 bytes long.
Data: < ê'áÎ > 80 EA 27 E1 CE 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001CEE127EA80, 40 bytes long.
Data: <på(áÎ ðò(áÎ > 70 E5 28 E1 CE 01 00 00 F0 F2 28 E1 CE 01 00 00
{70} normal block at 0x000001CEE128DD00, 16 bytes long.
Data: < ê°žö > 80 EA B0 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CEE128E070, 16 bytes long.
Data: <@é°žö > 40 E9 B0 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CEE128DCB0, 16 bytes long.
Data: <øW­žö > F8 57 AD 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CEE128DC60, 16 bytes long.
Data: <ØW­žö > D8 57 AD 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CEE128DE40, 16 bytes long.
Data: <P ­žö > 50 04 AD 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CEE128DF80, 16 bytes long.
Data: <0 ­žö > 30 04 AD 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CEE128E110, 16 bytes long.
Data: <à ­žö > E0 02 AD 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CEE128E4D0, 16 bytes long.
Data: < ­žö > 10 04 AD 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CEE128E020, 16 bytes long.
Data: <p ­žö > 70 04 AD 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CEE128E340, 16 bytes long.
Data: < À«žö > 18 C0 AB 9E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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