Task 38643677
| Name | shp2_A26_A23_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2020_4 |
| Workunit | 31589774 |
| Created | 7 May 2026, 17:22:20 UTC |
| Sent | 7 May 2026, 17:22:27 UTC |
| Report deadline | 12 May 2026, 17:22:27 UTC |
| Received | 7 May 2026, 18:04:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629717 |
| Run time | 40 min 20 sec |
| CPU time | 37 min |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 28,392.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 793.31 MB |
| Peak swap size | 13.22 GB |
| Peak disk usage | 3.44 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:23:39 (137760): wrapper (7.9.26016): starting
12:23:39 (137760): 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
12:23:42 (137760): Library/usr/bin/tar.exe exited; CPU time 0.031250
12:23:42 (137760): 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
13:02:53 (137760): C:/Windows/system32/cmd.exe exited; CPU time 2220.156250
13:02:53 (137760): app exit status: 0x16
13:02:53 (137760): 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: 59644129 bytes.
Dumping objects ->
{3835311} normal block at 0x000001D91DD6B4E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x000001D91DD6BBE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835289} normal block at 0x000001D91DD6BE10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835278} normal block at 0x000001D91DD6B080, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835267} normal block at 0x000001D91DD6B320, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835236} normal block at 0x000001D91DDA5880, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x000001D91DD300D0, 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) : {3835222} normal block at 0x000001D91BEE06B0, 8 bytes long.
Data: < = Ù > 00 00 3D 1C D9 01 00 00
{3834575} normal block at 0x000001D91DD30D30, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000001D91BEE0E80, 8 bytes long.
Data: < éû Ù > 10 E9 FB 1B D9 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D91BED9780, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001D91BED1990, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001D91BEE71C0, 16 bytes long.
Data: <8 î Ù > 38 17 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D91BEE77B0, 16 bytes long.
Data: < î Ù > 10 17 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D91BEE21B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001D91BEE7AD0, 16 bytes long.
Data: <è î Ù > E8 16 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D91BEE73F0, 16 bytes long.
Data: <À î Ù > C0 16 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D91BEE73A0, 16 bytes long.
Data: < î Ù > 98 16 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D91BEE7080, 16 bytes long.
Data: <p î Ù > 70 16 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D91BEE58A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001D91BEE7670, 16 bytes long.
Data: <x¾í Ù > 78 BE ED 1B D9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D91BEE1DF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001D91BEE7E40, 16 bytes long.
Data: <P¾í Ù > 50 BE ED 1B D9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D91BEE7DF0, 16 bytes long.
Data: <(¾í Ù > 28 BE ED 1B D9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D91BEE7B70, 16 bytes long.
Data: < ¾í Ù > 00 BE ED 1B D9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D91BEE7620, 16 bytes long.
Data: <ؽí Ù > D8 BD ED 1B D9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D91BEE7F80, 16 bytes long.
Data: <°½í Ù > B0 BD ED 1B D9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D91BEE7350, 16 bytes long.
Data: < ½í Ù > 88 BD ED 1B D9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D91BEE2450, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001D91BEE76C0, 16 bytes long.
Data: <`½í Ù > 60 BD ED 1B D9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D91BEDBD60, 320 bytes long.
Data: <Àvî Ù P$î Ù > C0 76 EE 1B D9 01 00 00 50 24 EE 1B D9 01 00 00
{276} normal block at 0x000001D91BEE7760, 16 bytes long.
Data: <P î Ù > 50 16 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D91BEE7300, 16 bytes long.
Data: <( î Ù > 28 16 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D91BEE1D90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001D91BEE7800, 16 bytes long.
Data: < î Ù > 00 16 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D91BEE27B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001D91BEE7F30, 16 bytes long.
Data: <H î Ù > 48 15 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D91BEE7EE0, 16 bytes long.
Data: < î Ù > 20 15 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D91BEE7D50, 16 bytes long.
Data: <ø î Ù > F8 14 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D91BEE75D0, 16 bytes long.
Data: <Ð î Ù > D0 14 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D91BEE70D0, 16 bytes long.
Data: <¨ î Ù > A8 14 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D91BEE7A30, 16 bytes long.
Data: < î Ù > 80 14 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D91BEE7D00, 16 bytes long.
Data: <`Zî Ù > 60 5A EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D91BEE5A60, 40 bytes long.
Data: < }î Ù XÚ Ù > 00 7D EE 1B D9 01 00 00 80 58 DA 1D D9 01 00 00
{262} normal block at 0x000001D91BEE7DA0, 16 bytes long.
Data: <` î Ù > 60 14 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D91BEE7A80, 16 bytes long.
Data: <8 î Ù > 38 14 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D91BEE2630, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001D91BEE7B20, 16 bytes long.
Data: < î Ù > 10 14 EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D91BEE1410, 992 bytes long.
Data: < {î Ù 0&î Ù > 20 7B EE 1B D9 01 00 00 30 26 EE 1B D9 01 00 00
{94} normal block at 0x000001D91BEE2390, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001D91BEE0E30, 16 bytes long.
Data: <0_î Ù > 30 5F EE 1B D9 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001D91BEE5F30, 40 bytes long.
Data: <0 î Ù #î Ù > 30 0E EE 1B D9 01 00 00 90 23 EE 1B D9 01 00 00
{71} normal block at 0x000001D91BEE0660, 16 bytes long.
Data: < ê ÷ > 80 EA 17 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D91BEE0890, 16 bytes long.
Data: <@é ÷ > 40 E9 17 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D91BEE0020, 16 bytes long.
Data: <øW ÷ > F8 57 14 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D91BEE0C00, 16 bytes long.
Data: <ØW ÷ > D8 57 14 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D91BEE0340, 16 bytes long.
Data: <P ÷ > 50 04 14 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D91BEE0A70, 16 bytes long.
Data: <0 ÷ > 30 04 14 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D91BEE0610, 16 bytes long.
Data: <à ÷ > E0 02 14 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D91BEE09D0, 16 bytes long.
Data: < ÷ > 10 04 14 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D91BEE0520, 16 bytes long.
Data: <p ÷ > 70 04 14 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D91BEE0110, 16 bytes long.
Data: < À ÷ > 18 C0 12 15 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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