Task 38643433
| Name | shp2_A25_A16_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8192_1 |
| Workunit | 31589758 |
| Created | 7 May 2026, 13:53:15 UTC |
| Sent | 7 May 2026, 13:53:18 UTC |
| Report deadline | 12 May 2026, 13:53:18 UTC |
| Received | 7 May 2026, 14:59:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 495923 |
| Run time | 7 min 8 sec |
| CPU time | 6 min 27 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,798.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 843.04 MB |
| Peak swap size | 10.10 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:52:06 (2396): wrapper (7.9.26016): starting
09:52:06 (2396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
09:52:07 (2396): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:52:07 (2396): 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
09:58:27 (2396): C:/Windows/system32/cmd.exe exited; CPU time 387.468750
09:58:27 (2396): app exit status: 0x16
09:58:27 (2396): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 9036995 bytes.
Dumping objects ->
{3835266} normal block at 0x0000017CF5B906C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835255} normal block at 0x0000017CF5B90650, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835244} normal block at 0x0000017CF5B8FB60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835233} normal block at 0x0000017CF5B8FBD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835222} normal block at 0x0000017CF5B8FCB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835191} normal block at 0x0000017CF5BBDD10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835180} normal block at 0x0000017CF5C1F9E0, 102 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) : {3835177} normal block at 0x0000017CF3F9DE50, 8 bytes long.
Data: < ÷ó| > 00 00 F7 F3 7C 01 00 00
{3834562} normal block at 0x0000017CF5C1FA90, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x0000017CF3F9DB30, 8 bytes long.
Data: <ðÚøó| > F0 DA F8 F3 7C 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000017CF3F91A30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000017CF3F91FE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000017CF3FA6240, 16 bytes long.
Data: < oúó| > 88 6F FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000017CF3FA6060, 16 bytes long.
Data: <`oúó| > 60 6F FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000017CF3FA03D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000017CF3FA5FC0, 16 bytes long.
Data: <8oúó| > 38 6F FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000017CF3FA6740, 16 bytes long.
Data: < oúó| > 10 6F FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000017CF3FA6470, 16 bytes long.
Data: <ènúó| > E8 6E FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000017CF3FA6B00, 16 bytes long.
Data: <Ànúó| > C0 6E FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000017CF3FA44B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000017CF3FA6830, 16 bytes long.
Data: <8 ùó| > 38 0B F9 F3 7C 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000017CF3FA01F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000017CF3FA61A0, 16 bytes long.
Data: < ùó| > 10 0B F9 F3 7C 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000017CF3FA6650, 16 bytes long.
Data: <è ùó| > E8 0A F9 F3 7C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000017CF3FA5F20, 16 bytes long.
Data: <À ùó| > C0 0A F9 F3 7C 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000017CF3FA6A10, 16 bytes long.
Data: < ùó| > 98 0A F9 F3 7C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000017CF3FA61F0, 16 bytes long.
Data: <p ùó| > 70 0A F9 F3 7C 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000017CF3FA63D0, 16 bytes long.
Data: <H ùó| > 48 0A F9 F3 7C 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000017CF3F9FFB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000017CF3FA5ED0, 16 bytes long.
Data: < ùó| > 20 0A F9 F3 7C 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000017CF3F90A20, 320 bytes long.
Data: <Ð^úó| °ÿùó| > D0 5E FA F3 7C 01 00 00 B0 FF F9 F3 7C 01 00 00
{277} normal block at 0x0000017CF3FA67E0, 16 bytes long.
Data: < núó| > A0 6E FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000017CF3FA5E80, 16 bytes long.
Data: <xnúó| > 78 6E FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000017CF3F9FB30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000017CF3FA6600, 16 bytes long.
Data: <Pnúó| > 50 6E FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000017CF3F9FBF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000017CF3FA5F70, 16 bytes long.
Data: < múó| > 98 6D FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000017CF3FA6BA0, 16 bytes long.
Data: <pmúó| > 70 6D FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000017CF3FA6150, 16 bytes long.
Data: <Hmúó| > 48 6D FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017CF3FA6880, 16 bytes long.
Data: < múó| > 20 6D FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000017CF3FA6010, 16 bytes long.
Data: <ølúó| > F8 6C FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000017CF3FA6100, 16 bytes long.
Data: <Ðlúó| > D0 6C FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000017CF3FA5E30, 16 bytes long.
Data: < Fúó| > 00 46 FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000017CF3FA4600, 40 bytes long.
Data: <0^úó| Ý»õ| > 30 5E FA F3 7C 01 00 00 10 DD BB F5 7C 01 00 00
{263} normal block at 0x0000017CF3FA6330, 16 bytes long.
Data: <°lúó| > B0 6C FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000017CF3FA60B0, 16 bytes long.
Data: < lúó| > 88 6C FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000017CF3FA0190, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000017CF3FA62E0, 16 bytes long.
Data: <`lúó| > 60 6C FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000017CF3FA6C60, 992 bytes long.
Data: <àbúó| úó| > E0 62 FA F3 7C 01 00 00 90 01 FA F3 7C 01 00 00
{95} normal block at 0x0000017CF3F9FE30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000017CF3F9DD60, 16 bytes long.
Data: <@Dúó| > 40 44 FA F3 7C 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000017CF3FA4440, 40 bytes long.
Data: <`Ýùó| 0þùó| > 60 DD F9 F3 7C 01 00 00 30 FE F9 F3 7C 01 00 00
{72} normal block at 0x0000017CF3F9DDB0, 16 bytes long.
Data: < êJ‡÷ > 80 EA 4A 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000017CF3F9D680, 16 bytes long.
Data: <@éJ‡÷ > 40 E9 4A 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000017CF3F9E120, 16 bytes long.
Data: <øWG‡÷ > F8 57 47 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000017CF3F9D630, 16 bytes long.
Data: <ØWG‡÷ > D8 57 47 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000017CF3F9DA90, 16 bytes long.
Data: <P G‡÷ > 50 04 47 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000017CF3F9DF40, 16 bytes long.
Data: <0 G‡÷ > 30 04 47 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000017CF3F9D9A0, 16 bytes long.
Data: <à G‡÷ > E0 02 47 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000017CF3F9D8B0, 16 bytes long.
Data: < G‡÷ > 10 04 47 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000017CF3F9E490, 16 bytes long.
Data: <p G‡÷ > 70 04 47 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000017CF3F9DA40, 16 bytes long.
Data: < ÀE‡÷ > 18 C0 45 87 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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