Task 38581095
| Name | PFKFB3_A13_A30_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND7527_0 |
| Workunit | 31545621 |
| Created | 12 Dec 2025, 10:34:02 UTC |
| Sent | 12 Dec 2025, 10:34:05 UTC |
| Report deadline | 17 Dec 2025, 10:34:05 UTC |
| Received | 13 Dec 2025, 1:20:59 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648003 |
| Run time | 5 hours 52 min 46 sec |
| CPU time | 5 hours 43 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 17,039.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 828.31 MB |
| Peak swap size | 13.06 GB |
| Peak disk usage | 3.49 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:27:19 (10504): wrapper (7.9.26016): starting
20:27:19 (10504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A30_0.pdb
QB_A13_A30_0.xml
QB_A13_A30_equil.pdb
QB_A13_A30.inpcrd
QB_A13_A30_input.yaml
QB_A13_A30_mdlambda.pdb
QB_A13_A30_min.pdb
QB_A13_A30_npt.pdb
QB_A13_A30.pdb
QB_A13_A30.prmtop
QB_A13_A30_sys.xml
QB_A13_A30_therm.pdb
run.bat
run.sh
20:27:22 (10504): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:27:22 (10504): 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 'D:\Boinc\slots\26\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 'D:\Boinc\slots\26\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 "D:\Boinc\slots\26\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\Boinc\slots\26\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\Boinc\slots\26\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\Boinc\slots\26\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\Boinc\slots\26\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\slots\26\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\slots\26\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\slots\26\Lib\site-packages\atom_openmm\ommworker.py", line 409, in _worker_getenergy
(u1, u0, alchemicalEBias) = self.ommsystem.atmforce.getPerturbationEnergy(self.simulation.context)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\slots\26\Lib\site-packages\openmm\openmm.py", line 3920, in getPerturbationEnergy
val = _openmm.ATMForce_getPerturbationEnergy(self, context)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
02:19:11 (10504): C:/Windows/system32/cmd.exe exited; CPU time 20609.343750
02:19:11 (10504): app exit status: 0x16
02:19:11 (10504): called boinc_finish(195)
0 bytes in 0 Free Blocks.
380 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: 347617213 bytes.
Dumping objects ->
{3835260} normal block at 0x000001B2C5FF4780, 48 bytes long.
Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835249} normal block at 0x000001B2C7E90860, 32 bytes long.
Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835238} normal block at 0x000001B2C7E91BE0, 32 bytes long.
Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F
{3835227} normal block at 0x000001B2C7E91A00, 32 bytes long.
Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835216} normal block at 0x000001B2C7E90DA0, 32 bytes long.
Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C
{3835185} normal block at 0x000001B2C5FF4C50, 48 bytes long.
Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835174} normal block at 0x000001B2C7E5E250, 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) : {3835171} normal block at 0x000001B2C5FED1C0, 8 bytes long.
Data: < gƲ > 00 00 67 C6 B2 01 00 00
{3834559} normal block at 0x000001B2C7E5E1A0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001B2C5FED120, 8 bytes long.
Data: <@‘åDz > 40 91 E5 C7 B2 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B2C5FE0D80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B2C5FE17C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001B2C5FF5250, 16 bytes long.
Data: <HdÿŲ > 48 64 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B2C5FF5340, 16 bytes long.
Data: < dÿŲ > 20 64 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B2C5FF1210, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001B2C5FF5C00, 16 bytes long.
Data: <øcÿŲ > F8 63 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B2C5FF5570, 16 bytes long.
Data: <ÐcÿŲ > D0 63 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B2C5FF5480, 16 bytes long.
Data: <¨cÿŲ > A8 63 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B2C5FF5430, 16 bytes long.
Data: < cÿŲ > 80 63 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B2C5FF4B00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001B2C5FF57F0, 16 bytes long.
Data: <8êýŲ > 38 EA FD C5 B2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B2C5FF08B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001B2C5FF59D0, 16 bytes long.
Data: < êýŲ > 10 EA FD C5 B2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B2C5FF53E0, 16 bytes long.
Data: <èéýŲ > E8 E9 FD C5 B2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B2C5FF5980, 16 bytes long.
Data: <ÀéýŲ > C0 E9 FD C5 B2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B2C5FF6010, 16 bytes long.
Data: < éýŲ > 98 E9 FD C5 B2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B2C5FF57A0, 16 bytes long.
Data: <péýŲ > 70 E9 FD C5 B2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B2C5FF5E80, 16 bytes long.
Data: <HéýŲ > 48 E9 FD C5 B2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B2C5FF1090, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{276} normal block at 0x000001B2C5FF5520, 16 bytes long.
Data: < éýŲ > 20 E9 FD C5 B2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B2C5FDE920, 320 bytes long.
Data: < UÿŲ ÿŲ > 20 55 FF C5 B2 01 00 00 90 10 FF C5 B2 01 00 00
{274} normal block at 0x000001B2C5FF5840, 16 bytes long.
Data: <`cÿŲ > 60 63 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B2C5FF5BB0, 16 bytes long.
Data: <8cÿŲ > 38 63 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B2C5FF07F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001B2C5FF5700, 16 bytes long.
Data: < cÿŲ > 10 63 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B2C5FF1030, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001B2C5FF5B60, 16 bytes long.
Data: <XbÿŲ > 58 62 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B2C5FF52F0, 16 bytes long.
Data: <0bÿŲ > 30 62 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B2C5FF56B0, 16 bytes long.
Data: < bÿŲ > 08 62 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B2C5FF5930, 16 bytes long.
Data: <àaÿŲ > E0 61 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B2C5FF5E30, 16 bytes long.
Data: <¸aÿŲ > B8 61 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B2C5FF5A70, 16 bytes long.
Data: < aÿŲ > 90 61 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B2C5FF5890, 16 bytes long.
Data: < FÿŲ > A0 46 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B2C5FF46A0, 40 bytes long.
Data: < XÿŲ PLÿŲ > 90 58 FF C5 B2 01 00 00 50 4C FF C5 B2 01 00 00
{260} normal block at 0x000001B2C5FF5DE0, 16 bytes long.
Data: <paÿŲ > 70 61 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B2C5FF5D90, 16 bytes long.
Data: <HaÿŲ > 48 61 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B2C5FF0DF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001B2C5FF5B10, 16 bytes long.
Data: < aÿŲ > 20 61 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B2C5FF6120, 992 bytes long.
Data: < [ÿŲ ð ÿŲ > 10 5B FF C5 B2 01 00 00 F0 0D FF C5 B2 01 00 00
{92} normal block at 0x000001B2C5FF0BB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001B2C5FED940, 16 bytes long.
Data: < ÿŲ > 80 04 FF C5 B2 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001B2C5FF0480, 40 bytes long.
Data: <@ÙþŲ ° ÿŲ > 40 D9 FE C5 B2 01 00 00 B0 0B FF C5 B2 01 00 00
{69} normal block at 0x000001B2C5FEDBC0, 16 bytes long.
Data: < êÂãö > 80 EA C2 E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B2C5FECE50, 16 bytes long.
Data: <@éÂãö > 40 E9 C2 E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B2C5FECE00, 16 bytes long.
Data: <øW¿ãö > F8 57 BF E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B2C5FED8A0, 16 bytes long.
Data: <ØW¿ãö > D8 57 BF E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B2C5FED9E0, 16 bytes long.
Data: <P ¿ãö > 50 04 BF E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B2C5FED530, 16 bytes long.
Data: <0 ¿ãö > 30 04 BF E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B2C5FED210, 16 bytes long.
Data: <à ¿ãö > E0 02 BF E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B2C5FED850, 16 bytes long.
Data: < ¿ãö > 10 04 BF E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B2C5FECF40, 16 bytes long.
Data: <p ¿ãö > 70 04 BF E3 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B2C5FEDB70, 16 bytes long.
Data: < À½ãö > 18 C0 BD E3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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