Task 38643144
| Name | shp2_A25_A16_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3196_0 |
| Workunit | 31589756 |
| Created | 7 May 2026, 10:48:31 UTC |
| Sent | 7 May 2026, 10:48:36 UTC |
| Report deadline | 12 May 2026, 10:48:36 UTC |
| Received | 7 May 2026, 11:48:04 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 609629 |
| Run time | 25 min 20 sec |
| CPU time | 23 min 36 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,533.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 759.30 MB |
| Peak swap size | 18.87 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
14:22:32 (18140): wrapper (7.9.26016): starting
14:22:32 (18140): 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
14:22:35 (18140): Library/usr/bin/tar.exe exited; CPU time 0.046875
14:22:35 (18140): 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\28\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\28\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\28\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\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\28\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\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
14:46:01 (18140): C:/Windows/system32/cmd.exe exited; CPU time 1416.609375
14:46:01 (18140): app exit status: 0x16
14:46:01 (18140): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 29280419 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835292} normal block at 0x00000207BEF06300, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x00000207BEF06760, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835270} normal block at 0x00000207BEF06060, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835259} normal block at 0x00000207BEF06610, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835228} normal block at 0x00000207C0CD3750, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835217} normal block at 0x00000207C0D330F0, 180 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) : {3835214} normal block at 0x00000207BEED82F0, 8 bytes long.
Data: < £À > 00 00 A3 C0 07 02 00 00
{3834571} normal block at 0x00000207C0D334B0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x00000207BEED8660, 8 bytes long.
Data: <ÀgÎÀ > C0 67 CE C0 07 02 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000207BEEDDAB0, 260 bytes long.
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{290} normal block at 0x00000207BEECAEE0, 80 bytes long.
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Data: <=î¾ > 90 3D EE BE 07 02 00 00 00 00 00 00 00 00 00 00
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Data: < =î¾ > 18 3D EE BE 07 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000207BEEE2F90, 16 bytes long.
Data: <ð<î¾ > F0 3C EE BE 07 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000207BEEDCB60, 48 bytes long.
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{280} normal block at 0x00000207BEEDE3D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x00000207BEEE3440, 16 bytes long.
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{277} normal block at 0x00000207BEEE3260, 16 bytes long.
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{276} normal block at 0x00000207BEEE2A40, 16 bytes long.
Data: <»ì¾ > 90 BB EC BE 07 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000207BEEE29A0, 16 bytes long.
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{274} normal block at 0x00000207BEEE2F40, 16 bytes long.
Data: <@»ì¾ > 40 BB EC BE 07 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000207BEEE2D60, 16 bytes long.
Data: < »ì¾ > 18 BB EC BE 07 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000207BEEDE8B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x00000207BEEE2720, 16 bytes long.
Data: <ðºì¾ > F0 BA EC BE 07 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000207BEECBAF0, 320 bytes long.
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{268} normal block at 0x00000207BEEE28B0, 16 bytes long.
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{267} normal block at 0x00000207BEEDE430, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x00000207BEEE2EA0, 16 bytes long.
Data: <€<î¾ > 80 3C EE BE 07 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000207BEEDEA90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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{263} normal block at 0x00000207BEEE2C70, 16 bytes long.
Data: < ;î¾ > A0 3B EE BE 07 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000207BEEE2950, 16 bytes long.
Data: <x;î¾ > 78 3B EE BE 07 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000207BEEE33A0, 16 bytes long.
Data: <P;î¾ > 50 3B EE BE 07 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000207BEEE2BD0, 16 bytes long.
Data: <(;î¾ > 28 3B EE BE 07 02 00 00 00 00 00 00 00 00 00 00
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Data: < ;î¾ > 00 3B EE BE 07 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000207BEEE2B30, 16 bytes long.
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{256} normal block at 0x00000207BEEDC9A0, 40 bytes long.
Data: <0+î¾ P7ÍÀ > 30 2B EE BE 07 02 00 00 50 37 CD C0 07 02 00 00
{255} normal block at 0x00000207BEEE2900, 16 bytes long.
Data: <à:î¾ > E0 3A EE BE 07 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000207BEEE2AE0, 16 bytes long.
Data: <¸:î¾ > B8 3A EE BE 07 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000207BEEDE730, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x00000207BEEE3080, 16 bytes long.
Data: <:î¾ > 90 3A EE BE 07 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000207BEEE3A90, 992 bytes long.
Data: <€0î¾ 0çí¾ > 80 30 EE BE 07 02 00 00 30 E7 ED BE 07 02 00 00
{87} normal block at 0x00000207BEEDE9D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x00000207BEED82A0, 16 bytes long.
Data: <ðÊí¾ > F0 CA ED BE 07 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x00000207BEEDCAF0, 40 bytes long.
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{64} normal block at 0x00000207BEED7F80, 16 bytes long.
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{63} normal block at 0x00000207BEED7DF0, 16 bytes long.
Data: <@é\"ö > 40 E9 5C 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000207BEED7DA0, 16 bytes long.
Data: <øWY"ö > F8 57 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000207BEED7EE0, 16 bytes long.
Data: <ØWY"ö > D8 57 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000207BEED8430, 16 bytes long.
Data: <P Y"ö > 50 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000207BEED84D0, 16 bytes long.
Data: <0 Y"ö > 30 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000207BEED7BC0, 16 bytes long.
Data: <à Y"ö > E0 02 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000207BEED8610, 16 bytes long.
Data: < Y"ö > 10 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000207BEED7D00, 16 bytes long.
Data: <p Y"ö > 70 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000207BEED7D50, 16 bytes long.
Data: < ÀW"ö > 18 C0 57 22 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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