Task 38643642
| Name | shp2_A26_A23_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0918_2 |
| Workunit | 31589773 |
| Created | 7 May 2026, 16:45:08 UTC |
| Sent | 7 May 2026, 16:45:10 UTC |
| Report deadline | 12 May 2026, 16:45:10 UTC |
| Received | 7 May 2026, 16:49:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 573558 |
| Run time | 2 min 15 sec |
| CPU time | 1 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,851.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 704.12 MB |
| Peak swap size | 3.27 GB |
| Peak disk usage | 1.42 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>
09:46:27 (39068): wrapper (7.9.26016): starting
09:46:27 (39068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
09:46:44 (39068): Library/usr/bin/tar.exe exited; CPU time 0.171875
09:46:44 (39068): 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
09:48:12 (39068): C:/Windows/system32/cmd.exe exited; CPU time 68.093750
09:48:12 (39068): app exit status: 0x16
09:48:12 (39068): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 1833845 bytes.
Dumping objects ->
{3835215} normal block at 0x0000025D8D946000, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x0000025D8D946070, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835193} normal block at 0x0000025D8D945F90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835182} normal block at 0x0000025D8D945F20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835171} normal block at 0x0000025D8D945AC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835140} normal block at 0x0000025D8F5CB460, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835129} normal block at 0x0000025D8D98FDC0, 140 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) : {3835126} normal block at 0x0000025D8D93E7F0, 8 bytes long.
Data: < ‘ ] > 00 00 91 8D 5D 02 00 00
{3834525} normal block at 0x0000025D8D990E00, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833943} normal block at 0x0000025D8D93F510, 8 bytes long.
Data: <  U ] > A0 05 55 8F 5D 02 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000025D8D933B20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000025D8D930E70, 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 0x0000025D8D946E90, 16 bytes long.
Data: < v” ] > 88 76 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000025D8D946580, 16 bytes long.
Data: <`v” ] > 60 76 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000025D8D9416E0, 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 0x0000025D8D947200, 16 bytes long.
Data: <8v” ] > 38 76 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000025D8D946530, 16 bytes long.
Data: < v” ] > 10 76 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025D8D947070, 16 bytes long.
Data: <èu” ] > E8 75 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000025D8D946490, 16 bytes long.
Data: <Àu” ] > C0 75 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000025D8D932F10, 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 0x0000025D8D947020, 16 bytes long.
Data: <¨.“ ] > A8 2E 93 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025D8D941800, 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 0x0000025D8D946760, 16 bytes long.
Data: < .“ ] > 80 2E 93 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000025D8D9463F0, 16 bytes long.
Data: <X.“ ] > 58 2E 93 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000025D8D946E40, 16 bytes long.
Data: <0.“ ] > 30 2E 93 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025D8D9472A0, 16 bytes long.
Data: < .“ ] > 08 2E 93 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000025D8D946F80, 16 bytes long.
Data: <à-“ ] > E0 2D 93 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000025D8D947160, 16 bytes long.
Data: <¸-“ ] > B8 2D 93 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000025D8D940DE0, 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 0x0000025D8D9463A0, 16 bytes long.
Data: < -“ ] > 90 2D 93 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000025D8D932D90, 320 bytes long.
Data: < c” ] à ” ] > A0 63 94 8D 5D 02 00 00 E0 0D 94 8D 5D 02 00 00
{267} normal block at 0x0000025D8D946DA0, 16 bytes long.
Data: < u” ] > A0 75 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000025D8D946CB0, 16 bytes long.
Data: <xu” ] > 78 75 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000025D8D9414A0, 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 0x0000025D8D946940, 16 bytes long.
Data: <Pu” ] > 50 75 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000025D8D940FC0, 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 0x0000025D8D947250, 16 bytes long.
Data: < t” ] > 98 74 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000025D8D9468A0, 16 bytes long.
Data: <pt” ] > 70 74 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000025D8D9469E0, 16 bytes long.
Data: <Ht” ] > 48 74 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000025D8D946F30, 16 bytes long.
Data: < t” ] > 20 74 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000025D8D946D50, 16 bytes long.
Data: <øs” ] > F8 73 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000025D8D9464E0, 16 bytes long.
Data: <Ðs” ] > D0 73 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000025D8D946620, 16 bytes long.
Data: <Àü’ ] > C0 FC 92 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000025D8D92FCC0, 40 bytes long.
Data: < f” ] `´\ ] > 20 66 94 8D 5D 02 00 00 60 B4 5C 8F 5D 02 00 00
{253} normal block at 0x0000025D8D946D00, 16 bytes long.
Data: <°s” ] > B0 73 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000025D8D946B70, 16 bytes long.
Data: < s” ] > 88 73 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000025D8D940EA0, 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 0x0000025D8D9471B0, 16 bytes long.
Data: <`s” ] > 60 73 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x0000025D8D947360, 992 bytes long.
Data: <°q” ]   ” ] > B0 71 94 8D 5D 02 00 00 A0 0E 94 8D 5D 02 00 00
{85} normal block at 0x0000025D8D9415C0, 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 0x0000025D8D93F560, 16 bytes long.
Data: < $” ] > 00 24 94 8D 5D 02 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x0000025D8D942400, 40 bytes long.
Data: <`õ“ ] À ” ] > 60 F5 93 8D 5D 02 00 00 C0 15 94 8D 5D 02 00 00
{62} normal block at 0x0000025D8D93F4C0, 16 bytes long.
Data: < ꡨ÷ > 80 EA A1 A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000025D8D93F6F0, 16 bytes long.
Data: <@顨÷ > 40 E9 A1 A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000025D8D93ECA0, 16 bytes long.
Data: <øWž¨÷ > F8 57 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000025D8D93F100, 16 bytes long.
Data: <ØWž¨÷ > D8 57 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000025D8D93EB60, 16 bytes long.
Data: <P ž¨÷ > 50 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000025D8D93ED90, 16 bytes long.
Data: <0 ž¨÷ > 30 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000025D8D93F470, 16 bytes long.
Data: <à ž¨÷ > E0 02 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000025D8D93EC50, 16 bytes long.
Data: < ž¨÷ > 10 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000025D8D93F1F0, 16 bytes long.
Data: <p ž¨÷ > 70 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000025D8D93F060, 16 bytes long.
Data: < Àœ¨÷ > 18 C0 9C A8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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