Task 38582849
| Name | PFKFB3_A13_A30_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND7527_0 |
| Workunit | 31547088 |
| Created | 13 Dec 2025, 13:05:35 UTC |
| Sent | 13 Dec 2025, 13:05:38 UTC |
| Report deadline | 18 Dec 2025, 13:05:38 UTC |
| Received | 14 Dec 2025, 15:55:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628418 |
| Run time | 7 hours 46 min 33 sec |
| CPU time | 7 hours 46 min 33 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,334.02 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 760.36 MB |
| Peak swap size | 9.96 GB |
| Peak disk usage | 3.44 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
08:10:37 (24612): wrapper (7.9.26016): starting
08:10:37 (24612): 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
08:10:39 (24612): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:10:39 (24612): 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_DATA\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 'D:\BOINC_DATA\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 "D:\BOINC_DATA\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
(pos,vel) = job['openmm_worker'].get_posvel()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
state = self.context.getState(getPositions=True, getVelocities=True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC_DATA\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
15:54:24 (24612): C:/Windows/system32/cmd.exe exited; CPU time 27993.796875
15:54:24 (24612): app exit status: 0x16
15:54:24 (24612): 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: 578047293 bytes.
Dumping objects ->
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Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41
{3835316} normal block at 0x0000012C7B4651B0, 32 bytes long.
Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41
{3835305} normal block at 0x0000012C7B465930, 32 bytes long.
Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835294} normal block at 0x0000012C7B465270, 32 bytes long.
Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41
{3835283} normal block at 0x0000012C7B465150, 32 bytes long.
Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F
{3835252} normal block at 0x0000012C7B321100, 48 bytes long.
Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41
{3835241} normal block at 0x0000012C7B4A2DA0, 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) : {3835238} normal block at 0x0000012C797A77C0, 8 bytes long.
Data: < {, > 00 00 1E 7B 2C 01 00 00
{3834596} normal block at 0x0000012C7B4A2800, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x0000012C797A6FA0, 8 bytes long.
Data: <À+G{, > C0 2B 47 7B 2C 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000012C797B1B90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000012C79796230, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: <P?{y, > 50 3F 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000012C797ABDE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000012C797B38A0, 16 bytes long.
Data: <(?{y, > 28 3F 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
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Data: < ?{y, > 00 3F 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
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Data: <Ø>{y, > D8 3E 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000012C797B32B0, 16 bytes long.
Data: <°>{y, > B0 3E 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000012C797AD9D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000012C797B3530, 16 bytes long.
Data: <Èayy, > C8 61 79 79 2C 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000012C797ABD80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000012C797B3210, 16 bytes long.
Data: < ayy, > A0 61 79 79 2C 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000012C797B2DB0, 16 bytes long.
Data: <xayy, > 78 61 79 79 2C 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000012C797B2D60, 16 bytes long.
Data: <Payy, > 50 61 79 79 2C 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000012C797B2D10, 16 bytes long.
Data: <(ayy, > 28 61 79 79 2C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000012C797B3620, 16 bytes long.
Data: < ayy, > 00 61 79 79 2C 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000012C797B3490, 16 bytes long.
Data: <Ø`yy, > D8 60 79 79 2C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000012C797AC560, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000012C797B2EA0, 16 bytes long.
Data: <°`yy, > B0 60 79 79 2C 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000012C797960B0, 320 bytes long.
Data: < .{y, `Åzy, > A0 2E 7B 79 2C 01 00 00 60 C5 7A 79 2C 01 00 00
{279} normal block at 0x0000012C797B2C20, 16 bytes long.
Data: < >{y, > 90 3E 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000012C797B35D0, 16 bytes long.
Data: <h>{y, > 68 3E 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000012C797AC260, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000012C797B3170, 16 bytes long.
Data: <@>{y, > 40 3E 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000012C797AC380, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000012C797B3120, 16 bytes long.
Data: < ={y, > 88 3D 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000012C797B2B80, 16 bytes long.
Data: <`={y, > 60 3D 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000012C797B3440, 16 bytes long.
Data: <8={y, > 38 3D 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000012C797B3940, 16 bytes long.
Data: < ={y, > 10 3D 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000012C797B2BD0, 16 bytes long.
Data: <è<{y, > E8 3C 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000012C797B39E0, 16 bytes long.
Data: <À<{y, > C0 3C 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000012C797B3670, 16 bytes long.
Data: <`Ùzy, > 60 D9 7A 79 2C 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000012C797AD960, 40 bytes long.
Data: <p6{y, 2{, > 70 36 7B 79 2C 01 00 00 00 11 32 7B 2C 01 00 00
{265} normal block at 0x0000012C797B2B30, 16 bytes long.
Data: < <{y, > A0 3C 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000012C797B2CC0, 16 bytes long.
Data: <x<{y, > 78 3C 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000012C797AC3E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000012C797B31C0, 16 bytes long.
Data: <P<{y, > 50 3C 7B 79 2C 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000012C797B3C50, 992 bytes long.
Data: <À1{y, àÃzy, > C0 31 7B 79 2C 01 00 00 E0 C3 7A 79 2C 01 00 00
{97} normal block at 0x0000012C797ABBA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000012C797A6EB0, 16 bytes long.
Data: < Øzy, > 10 D8 7A 79 2C 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000012C797AD810, 40 bytes long.
Data: <°nzy,  »zy, > B0 6E 7A 79 2C 01 00 00 A0 BB 7A 79 2C 01 00 00
{74} normal block at 0x0000012C797A6BE0, 16 bytes long.
Data: < ê =÷ > 80 EA 1C 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000012C797A6DC0, 16 bytes long.
Data: <@é =÷ > 40 E9 1C 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000012C797A6D20, 16 bytes long.
Data: <øW =÷ > F8 57 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000012C797A7540, 16 bytes long.
Data: <ØW =÷ > D8 57 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000012C797A74F0, 16 bytes long.
Data: <P =÷ > 50 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000012C797A7900, 16 bytes long.
Data: <0 =÷ > 30 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000012C797A6CD0, 16 bytes long.
Data: <à =÷ > E0 02 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000012C797A7680, 16 bytes long.
Data: < =÷ > 10 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000012C797A7360, 16 bytes long.
Data: <p =÷ > 70 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000012C797A6B90, 16 bytes long.
Data: < À =÷ > 18 C0 17 3D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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