Task 38618787
| Name | hif2a_2_A11_A07_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND4818_0 |
| Workunit | 31570230 |
| Created | 18 Apr 2026, 15:48:54 UTC |
| Sent | 18 Apr 2026, 15:48:57 UTC |
| Report deadline | 23 Apr 2026, 15:48:57 UTC |
| Received | 23 Apr 2026, 19:39:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 594548 |
| Run time | 13 hours 3 min 59 sec |
| CPU time | 12 hours 34 min 46 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 2,506.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 468.36 MB |
| Peak swap size | 6.42 GB |
| Peak disk usage | 4.16 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:17:20 (55012): wrapper (7.9.26016): starting
20:17:20 (55012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A07_0.pdb
QB_A11_A07_0.xml
QB_A11_A07.inpcrd
QB_A11_A07_input.yaml
QB_A11_A07.pdb
QB_A11_A07.prmtop
QB_A11_A07_sys.xml
run.bat
run.sh
20:17:25 (55012): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:17:25 (55012): 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\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\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835483} normal block at 0x00000203FED7E310, 8 bytes long.
Data: < $ > 00 00 24 FF 03 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x00000203FF7C37F0, 1080 bytes long.
Data: < > E4 B8 00 00 CD CD CD CD 08 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000203FED716E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
03:55:37 (33268): wrapper (7.9.26016): starting
03:55:37 (33268): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1824} normal block at 0x0000011A41C86D00, 8 bytes long.
Data: < B > 00 00 18 42 1A 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000011A41C87B60, 1080 bytes long.
Data: < > 90 C1 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
18:00:00 (53564): wrapper (7.9.26016): starting
18:00:00 (53564): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1824} normal block at 0x000002468AFB68E0, 8 bytes long.
Data: < L F > 00 00 4C 8B 46 02 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000002468AFB6EB0, 1080 bytes long.
Data: < > B4 82 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
18:00:00 (43232): wrapper (7.9.26016): starting
18:00:00 (43232): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
20:35:55 (43232): C:/Windows/system32/cmd.exe exited; CPU time 9033.015625
20:35:55 (43232): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 202563308 bytes.
Dumping objects ->
{1912} normal block at 0x000001B48B5C5DA0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1901} normal block at 0x000001B48B5C0700, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1890} normal block at 0x000001B48B5C0F40, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1879} normal block at 0x000001B48B5C0220, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1868} normal block at 0x000001B48B5C0AC0, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1837} normal block at 0x000001B48B5C62E0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1824} normal block at 0x000001B48B5C6C70, 8 bytes long.
Data: < > 00 00 B7 8B B4 01 00 00
{310} normal block at 0x000001B48B5C6720, 8 bytes long.
Data: < y\ > 20 79 5C 8B B4 01 00 00
{301} normal block at 0x000001B48B5B2150, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001B48B5C6BD0, 16 bytes long.
Data: <(x\ > 28 78 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001B48B5C6E00, 16 bytes long.
Data: < x\ > 00 78 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B48B5C0640, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001B48B5C6C20, 16 bytes long.
Data: < w\ > D8 77 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B48B5C6D60, 16 bytes long.
Data: < w\ > B0 77 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B48B5C67C0, 16 bytes long.
Data: < w\ > 88 77 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B48B5C73A0, 16 bytes long.
Data: <`w\ > 60 77 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B48B5C63C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001B48B5C6A90, 16 bytes long.
Data: < [ > 18 17 5B 8B B4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B48B5C0940, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001B48B5C6F40, 16 bytes long.
Data: < [ > F0 16 5B 8B B4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B48B5C6DB0, 16 bytes long.
Data: < [ > C8 16 5B 8B B4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B48B5C6B80, 16 bytes long.
Data: < [ > A0 16 5B 8B B4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B48B5C73F0, 16 bytes long.
Data: <x [ > 78 16 5B 8B B4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B48B5C70D0, 16 bytes long.
Data: <P [ > 50 16 5B 8B B4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B48B5C6630, 16 bytes long.
Data: <( [ > 28 16 5B 8B B4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B48B5C0B80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001B48B5C69A0, 16 bytes long.
Data: < [ > 00 16 5B 8B B4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B48B5B1600, 320 bytes long.
Data: < i\ \ > A0 69 5C 8B B4 01 00 00 80 0B 5C 8B B4 01 00 00
{280} normal block at 0x000001B48B5C7120, 16 bytes long.
Data: <@w\ > 40 77 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B48B5C6950, 16 bytes long.
Data: < w\ > 18 77 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B48B5C0E80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001B48B5C6770, 16 bytes long.
Data: < v\ > F0 76 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B48B5C0FA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001B48B5C6900, 16 bytes long.
Data: <8v\ > 38 76 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B48B5C6CC0, 16 bytes long.
Data: < v\ > 10 76 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B48B5C6F90, 16 bytes long.
Data: < u\ > E8 75 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B48B5C7080, 16 bytes long.
Data: < u\ > C0 75 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B48B5C6FE0, 16 bytes long.
Data: < u\ > 98 75 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B48B5C7210, 16 bytes long.
Data: <pu\ > 70 75 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B48B5C6EF0, 16 bytes long.
Data: <0]\ > 30 5D 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B48B5C5D30, 40 bytes long.
Data: < n\ b\ > F0 6E 5C 8B B4 01 00 00 E0 62 5C 8B B4 01 00 00
{266} normal block at 0x000001B48B5C71C0, 16 bytes long.
Data: <Pu\ > 50 75 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B48B5C6860, 16 bytes long.
Data: <(u\ > 28 75 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B48B5C0E20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001B48B5C66D0, 16 bytes long.
Data: < u\ > 00 75 5C 8B B4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B48B5C7500, 992 bytes long.
Data: < f\ \ > D0 66 5C 8B B4 01 00 00 20 0E 5C 8B B4 01 00 00
{98} normal block at 0x000001B48B5C0A60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001B48B5BEC50, 16 bytes long.
Data: < Z > E0 D5 5A 8B B4 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001B48B5AD5E0, 40 bytes long.
Data: <P [ ` \ > 50 EC 5B 8B B4 01 00 00 60 0A 5C 8B B4 01 00 00
{75} normal block at 0x000001B48B5BE0C0, 16 bytes long.
Data: < C > 80 EA 43 E2 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001B48B5BEC00, 16 bytes long.
Data: <@ C > 40 E9 43 E2 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001B48B5BEDE0, 16 bytes long.
Data: < W@ > F8 57 40 E2 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B48B5BE9D0, 16 bytes long.
Data: < W@ > D8 57 40 E2 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B48B5BE930, 16 bytes long.
Data: <P @ > 50 04 40 E2 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B48B5BDF30, 16 bytes long.
Data: <0 @ > 30 04 40 E2 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B48B5BEBB0, 16 bytes long.
Data: < @ > E0 02 40 E2 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B48B5BE020, 16 bytes long.
Data: < @ > 10 04 40 E2 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B48B5BE070, 16 bytes long.
Data: <p @ > 70 04 40 E2 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B48B5BDF80, 16 bytes long.
Data: < > > 18 C0 3E E2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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