Task 38643667
| Name | shp2_A05_A25_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-1-6-RND8261_0 |
| Workunit | 31589834 |
| Created | 7 May 2026, 17:14:20 UTC |
| Sent | 7 May 2026, 17:14:21 UTC |
| Report deadline | 12 May 2026, 17:14:21 UTC |
| Received | 7 May 2026, 17:30:54 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628467 |
| Run time | 12 min 8 sec |
| CPU time | 9 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,212.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 828.48 MB |
| Peak swap size | 13.10 GB |
| Peak disk usage | 3.15 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:18:26 (11972): wrapper (7.9.26016): starting
10:18:26 (11972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
10:18:30 (11972): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:18:30 (11972): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
10:29:19 (11972): C:/Windows/system32/cmd.exe exited; CPU time 548.593750
10:29:19 (11972): app exit status: 0x16
10:29:19 (11972): 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: 7384527 bytes.
Dumping objects ->
{3835310} normal block at 0x000001CD6AE6D000, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835299} normal block at 0x000001CD69184E30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000001CD69184DC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x000001CD69184D50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000001CD691848F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x000001CD6AEB4240, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000001CD6AECE9D0, 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) : {3835221} normal block at 0x000001CD6917A550, 8 bytes long.
Data: < ¾jÍ > 00 00 BE 6A CD 01 00 00
{3834573} normal block at 0x000001CD6AECEDF0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001CD6917A780, 8 bytes long.
Data: <°ãÜjÍ > B0 E3 DC 6A CD 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CD69180CB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CD691765F0, 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 0x000001CD69185A10, 16 bytes long.
Data: < g iÍ > 08 67 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CD69185A60, 16 bytes long.
Data: <àf iÍ > E0 66 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
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Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: <¸f iÍ > B8 66 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CD69185F10, 16 bytes long.
Data: < f iÍ > 90 66 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CD69185830, 16 bytes long.
Data: <hf iÍ > 68 66 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CD69186320, 16 bytes long.
Data: <@f iÍ > 40 66 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CD69184960, 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 0x000001CD691862D0, 16 bytes long.
Data: <è iÍ > E8 90 17 69 CD 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CD6917FA60, 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 0x000001CD691857E0, 16 bytes long.
Data: <À iÍ > C0 90 17 69 CD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CD69185EC0, 16 bytes long.
Data: < iÍ > 98 90 17 69 CD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CD69185B50, 16 bytes long.
Data: <p iÍ > 70 90 17 69 CD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CD69185DD0, 16 bytes long.
Data: <H iÍ > 48 90 17 69 CD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CD69185AB0, 16 bytes long.
Data: < iÍ > 20 90 17 69 CD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CD69185790, 16 bytes long.
Data: <ø iÍ > F8 8F 17 69 CD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CD6917FA00, 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 0x000001CD691856A0, 16 bytes long.
Data: <Ð iÍ > D0 8F 17 69 CD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CD69178FD0, 320 bytes long.
Data: < V iÍ ú iÍ > A0 56 18 69 CD 01 00 00 00 FA 17 69 CD 01 00 00
{275} normal block at 0x000001CD69186280, 16 bytes long.
Data: < f iÍ > 20 66 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CD69185600, 16 bytes long.
Data: <øe iÍ > F8 65 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CD6917FEE0, 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 0x000001CD69185740, 16 bytes long.
Data: <Ðe iÍ > D0 65 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CD691802A0, 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 0x000001CD69185920, 16 bytes long.
Data: < e iÍ > 18 65 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CD691855B0, 16 bytes long.
Data: <ðd iÍ > F0 64 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CD69185420, 16 bytes long.
Data: <Èd iÍ > C8 64 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CD691858D0, 16 bytes long.
Data: < d iÍ > A0 64 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CD69185560, 16 bytes long.
Data: <xd iÍ > 78 64 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CD69185470, 16 bytes long.
Data: <Pd iÍ > 50 64 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CD69186230, 16 bytes long.
Data: <ÐI iÍ > D0 49 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CD691849D0, 40 bytes long.
Data: <0b iÍ @BëjÍ > 30 62 18 69 CD 01 00 00 40 42 EB 6A CD 01 00 00
{261} normal block at 0x000001CD691861E0, 16 bytes long.
Data: <0d iÍ > 30 64 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CD69185970, 16 bytes long.
Data: < d iÍ > 08 64 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CD69180540, 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 0x000001CD691859C0, 16 bytes long.
Data: <àc iÍ > E0 63 18 69 CD 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CD691863E0, 992 bytes long.
Data: <ÀY iÍ @ iÍ > C0 59 18 69 CD 01 00 00 40 05 18 69 CD 01 00 00
{93} normal block at 0x000001CD6917FD60, 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 0x000001CD6917A4B0, 16 bytes long.
Data: < ÷ iÍ > A0 F7 17 69 CD 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001CD6917F7A0, 40 bytes long.
Data: <°¤ iÍ `ý iÍ > B0 A4 17 69 CD 01 00 00 60 FD 17 69 CD 01 00 00
{70} normal block at 0x000001CD6917A500, 16 bytes long.
Data: < êr´ö > 80 EA 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CD6917AF00, 16 bytes long.
Data: <@ér´ö > 40 E9 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CD6917A960, 16 bytes long.
Data: <øWo´ö > F8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CD6917AA00, 16 bytes long.
Data: <ØWo´ö > D8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CD6917AAA0, 16 bytes long.
Data: <P o´ö > 50 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CD6917AD20, 16 bytes long.
Data: <0 o´ö > 30 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CD6917ACD0, 16 bytes long.
Data: <à o´ö > E0 02 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CD6917AFF0, 16 bytes long.
Data: < o´ö > 10 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CD6917A460, 16 bytes long.
Data: <p o´ö > 70 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CD6917AEB0, 16 bytes long.
Data: < Àm´ö > 18 C0 6D B4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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