Task 38638041
| Name | BACE_A02_A33_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND5074_0 |
| Workunit | 31585922 |
| Created | 30 Apr 2026, 0:09:52 UTC |
| Sent | 30 Apr 2026, 0:09:55 UTC |
| Report deadline | 5 May 2026, 0:09:55 UTC |
| Received | 9 May 2026, 12:49:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651949 |
| Run time | 4 hours 15 min 33 sec |
| CPU time | 4 hours 15 min 19 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 7,318.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 606.55 MB |
| Peak swap size | 3.63 GB |
| Peak disk usage | 3.23 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:38:26 (7952): wrapper (7.9.26016): starting
04:38:26 (7952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A33_0.pdb
QB_A02_A33_0.xml
QB_A02_A33.inpcrd
QB_A02_A33_input.yaml
QB_A02_A33.pdb
QB_A02_A33.prmtop
QB_A02_A33_sys.xml
run.bat
run.sh
04:38:27 (7952): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:38:27 (7952): 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\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 'C:\ProgramData\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) : {3835143} normal block at 0x000002031A9F71F0, 8 bytes long.
Data: < < > 00 00 3C 1C 03 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833937} normal block at 0x000002031AADE5F0, 1080 bytes long.
Data: < > E8 16 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {298} normal block at 0x000002031A9FC100, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:40:47 (1540): wrapper (7.9.26016): starting
06:40:47 (1540): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\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) : {1497} normal block at 0x000001F2963D3340, 8 bytes long.
Data: < > 00 00 C5 97 F2 01 00 00
..\lib\diagnostics_win.cpp(417) : {291} normal block at 0x000001F2963D4680, 1080 bytes long.
Data: < X > CC 1E 00 00 CD CD CD CD 58 01 00 00 00 00 00 00
Object dump complete.
06:44:30 (15424): wrapper (7.9.26016): starting
06:44:30 (15424): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
20:47:39 (16128): wrapper (7.9.26016): starting
20:47:39 (16128): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\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) : {1497} normal block at 0x0000025778A35A50, 8 bytes long.
Data: < =zW > 00 00 3D 7A 57 02 00 00
..\lib\diagnostics_win.cpp(417) : {291} normal block at 0x0000025778A36480, 1080 bytes long.
Data: < P > 88 10 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
20:52:36 (16496): wrapper (7.9.26016): starting
20:52:36 (16496): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\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) : {1497} normal block at 0x0000024DFABA3E30, 8 bytes long.
Data: < M > 00 00 B4 FA 4D 02 00 00
..\lib\diagnostics_win.cpp(417) : {291} normal block at 0x0000024DFABA4680, 1080 bytes long.
Data: < + H > 80 2B 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
21:50:09 (10048): wrapper (7.9.26016): starting
21:50:09 (10048): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\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) : {1497} normal block at 0x0000026496B73FD0, 8 bytes long.
Data: < C d > 00 00 43 98 64 02 00 00
..\lib\diagnostics_win.cpp(417) : {291} normal block at 0x0000026496B74690, 1080 bytes long.
Data: < H > D8 17 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
22:55:36 (17060): wrapper (7.9.26016): starting
22:55:36 (17060): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
02:08:15 (17060): C:/Windows/system32/cmd.exe exited; CPU time 11581.687500
02:08:15 (17060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 140171262 bytes.
Dumping objects ->
{1585} normal block at 0x0000023899DC2EA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1574} normal block at 0x0000023899DC2DC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1563} normal block at 0x0000023899DC3060, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1552} normal block at 0x0000023899DC3370, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1541} normal block at 0x0000023899DC3140, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1510} normal block at 0x0000023899DADA10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1497} normal block at 0x0000023899DC5620, 8 bytes long.
Data: < q 8 > 00 00 71 9B 38 02 00 00
{292} normal block at 0x0000023899DC5EE0, 8 bytes long.
Data: < j 8 > 00 6A DC 99 38 02 00 00
{283} normal block at 0x0000023899DAACB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{282} normal block at 0x0000023899DC58A0, 16 bytes long.
Data: < i 8 > 08 69 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023899DC5990, 16 bytes long.
Data: < h 8 > E0 68 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023899DBEFF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{279} normal block at 0x0000023899DC57B0, 16 bytes long.
Data: < h 8 > B8 68 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023899DC5F80, 16 bytes long.
Data: < h 8 > 90 68 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023899DC5E90, 16 bytes long.
Data: <hh 8 > 68 68 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023899DC5CB0, 16 bytes long.
Data: <@h 8 > 40 68 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023899DC3220, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{274} normal block at 0x0000023899DC5C10, 16 bytes long.
Data: < 8 > A8 D9 DA 99 38 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023899DBF050, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{272} normal block at 0x0000023899DC6570, 16 bytes long.
Data: < 8 > 80 D9 DA 99 38 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023899DC6520, 16 bytes long.
Data: <X 8 > 58 D9 DA 99 38 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023899DC64D0, 16 bytes long.
Data: <0 8 > 30 D9 DA 99 38 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023899DC5B70, 16 bytes long.
Data: < 8 > 08 D9 DA 99 38 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023899DC6340, 16 bytes long.
Data: < 8 > E0 D8 DA 99 38 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023899DC5A80, 16 bytes long.
Data: < 8 > B8 D8 DA 99 38 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023899DBF290, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{264} normal block at 0x0000023899DC6430, 16 bytes long.
Data: < 8 > 90 D8 DA 99 38 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023899DAD890, 320 bytes long.
Data: <0d 8 8 > 30 64 DC 99 38 02 00 00 90 F2 DB 99 38 02 00 00
{262} normal block at 0x0000023899DC5A30, 16 bytes long.
Data: < h 8 > 20 68 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023899DC62A0, 16 bytes long.
Data: < g 8 > F8 67 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023899DBF170, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{259} normal block at 0x0000023899DC5F30, 16 bytes long.
Data: < g 8 > D0 67 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023899DBF710, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{257} normal block at 0x0000023899DC59E0, 16 bytes long.
Data: < g 8 > 18 67 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023899DC5760, 16 bytes long.
Data: < f 8 > F0 66 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000023899DC5670, 16 bytes long.
Data: < f 8 > C8 66 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000023899DC5940, 16 bytes long.
Data: < f 8 > A0 66 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000023899DC5BC0, 16 bytes long.
Data: <xf 8 > 78 66 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000023899DC56C0, 16 bytes long.
Data: <Pf 8 > 50 66 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000023899DC63E0, 16 bytes long.
Data: < 1 8 > B0 31 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x0000023899DC31B0, 40 bytes long.
Data: < c 8 8 > E0 63 DC 99 38 02 00 00 10 DA DA 99 38 02 00 00
{248} normal block at 0x0000023899DC5B20, 16 bytes long.
Data: <0f 8 > 30 66 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{247} normal block at 0x0000023899DC6250, 16 bytes long.
Data: < f 8 > 08 66 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{246} normal block at 0x0000023899DBEAB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{245} normal block at 0x0000023899DC5E40, 16 bytes long.
Data: < e 8 > E0 65 DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{244} normal block at 0x0000023899DC65E0, 992 bytes long.
Data: <@^ 8 8 > 40 5E DC 99 38 02 00 00 B0 EA DB 99 38 02 00 00
{80} normal block at 0x0000023899DBF230, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{79} normal block at 0x0000023899DB8F70, 16 bytes long.
Data: < / 8 > F0 2F DC 99 38 02 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000023899DC2FF0, 40 bytes long.
Data: <p 8 0 8 > 70 8F DB 99 38 02 00 00 30 F2 DB 99 38 02 00 00
{57} normal block at 0x0000023899DB9330, 16 bytes long.
Data: < ' > 80 EA 27 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000023899DB9420, 16 bytes long.
Data: <@ ' > 40 E9 27 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000023899DB8FC0, 16 bytes long.
Data: < W$ > F8 57 24 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000023899DB92E0, 16 bytes long.
Data: < W$ > D8 57 24 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000023899DB8BB0, 16 bytes long.
Data: <P $ > 50 04 24 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x0000023899DB8F20, 16 bytes long.
Data: <0 $ > 30 04 24 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{51} normal block at 0x0000023899DB8B60, 16 bytes long.
Data: < $ > E0 02 24 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{50} normal block at 0x0000023899DB93D0, 16 bytes long.
Data: < $ > 10 04 24 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{49} normal block at 0x0000023899DB9290, 16 bytes long.
Data: <p $ > 70 04 24 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{48} normal block at 0x0000023899DB8DE0, 16 bytes long.
Data: < " > 18 C0 22 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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