Task 38642177
| Name | BACE_A01_A07_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND5921_1 |
| Workunit | 31586528 |
| Created | 5 May 2026, 11:02:23 UTC |
| Sent | 5 May 2026, 11:02:32 UTC |
| Report deadline | 10 May 2026, 11:02:32 UTC |
| Received | 7 May 2026, 3:39:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 621877 |
| Run time | 8 hours 49 min 18 sec |
| CPU time | 8 hours 43 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 8,092.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 599.38 MB |
| Peak swap size | 2.95 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:18:06 (48008): wrapper (7.9.26016): starting
07:18:06 (48008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A07_0.pdb
QB_A01_A07_0.xml
QB_A01_A07.inpcrd
QB_A01_A07_input.yaml
QB_A01_A07.pdb
QB_A01_A07.prmtop
QB_A01_A07_sys.xml
run.bat
run.sh
07:18:08 (48008): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:18:08 (48008): 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) : {3835254} normal block at 0x000002001819DD30, 8 bytes long.
Data: < ] > 00 00 5D 18 00 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000002001827E5D0, 1080 bytes long.
Data: < > D4 AB 00 00 CD CD CD CD 98 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020018191110, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:45:18 (29596): wrapper (7.9.26016): starting
19:45:18 (29596): 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) : {3849937} normal block at 0x000001330BACFB50, 8 bytes long.
Data: < 3 > 00 00 EF 0B 33 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x000001330BABDCC0, 1080 bytes long.
Data: < 0 > A4 1A 00 00 CD CD CD CD 30 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001330BAC09E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:50:53 (25692): wrapper (7.9.26016): starting
19:50:53 (25692): 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) : {3849937} normal block at 0x0000025B9AB3DEC0, 8 bytes long.
Data: < l [ > 00 00 6C 9C 5B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x0000025B9AB2DCC0, 1080 bytes long.
Data: <th > 74 68 00 00 CD CD CD CD FC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000025B9AB31180, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:07:31 (30488): wrapper (7.9.26016): starting
20:07:31 (30488): 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
21:45:04 (30488): C:/Windows/system32/cmd.exe exited; CPU time 5421.640625
21:45:04 (30488): 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: 107215990 bytes.
Dumping objects ->
{3850025} normal block at 0x000001B8E494D420, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850014} normal block at 0x000001B8E494D3B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850003} normal block at 0x000001B8E494D110, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849992} normal block at 0x000001B8E494D960, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849981} normal block at 0x000001B8E2DC43F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849950} normal block at 0x000001B8E49980E0, 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) : {3849937} normal block at 0x000001B8E2DBE4D0, 8 bytes long.
Data: < ×⸠> 00 00 D7 E2 B8 01 00 00
{3848644} normal block at 0x000001B8E2DBDCB0, 8 bytes long.
Data: <ÀÜÚ⸠> C0 DC DA E2 B8 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B8E2DB0F00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B8E2DB2A20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001B8E2DC6440, 16 bytes long.
Data: <ØqÜ⸠> D8 71 DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B8E2DC6B20, 16 bytes long.
Data: <°qÜ⸠> B0 71 DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B8E2DC06A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001B8E2DC6300, 16 bytes long.
Data: < qÜ⸠> 88 71 DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B8E2DC62B0, 16 bytes long.
Data: <`qÜ⸠> 60 71 DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B8E2DC6AD0, 16 bytes long.
Data: <8qÜ⸠> 38 71 DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B8E2DC68F0, 16 bytes long.
Data: < qÜ⸠> 10 71 DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B8E2DC4070, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001B8E2DC6DA0, 16 bytes long.
Data: < ËÚ⸠> 18 CB DA E2 B8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B8E2DC02E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001B8E2DC6120, 16 bytes long.
Data: <ðÊÚ⸠> F0 CA DA E2 B8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B8E2DC6A80, 16 bytes long.
Data: <ÈÊÚ⸠> C8 CA DA E2 B8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B8E2DC5EF0, 16 bytes long.
Data: < ÊÚ⸠> A0 CA DA E2 B8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B8E2DC64E0, 16 bytes long.
Data: <xÊÚ⸠> 78 CA DA E2 B8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B8E2DC6620, 16 bytes long.
Data: <PÊÚ⸠> 50 CA DA E2 B8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B8E2DC5F40, 16 bytes long.
Data: <(ÊÚ⸠> 28 CA DA E2 B8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B8E2DC04C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001B8E2DC6850, 16 bytes long.
Data: < ÊÚ⸠> 00 CA DA E2 B8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B8E2DACA00, 320 bytes long.
Data: <PhÜ⸠À Ü⸠> 50 68 DC E2 B8 01 00 00 C0 04 DC E2 B8 01 00 00
{276} normal block at 0x000001B8E2DC60D0, 16 bytes long.
Data: <ðpÜ⸠> F0 70 DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B8E2DC6C10, 16 bytes long.
Data: <ÈpÜ⸠> C8 70 DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B8E2DBFC80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001B8E2DC6080, 16 bytes long.
Data: < pÜ⸠> A0 70 DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B8E2DBFC20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001B8E2DC63F0, 16 bytes long.
Data: <èoÜ⸠> E8 6F DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B8E2DC61C0, 16 bytes long.
Data: <ÀoÜ⸠> C0 6F DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B8E2DC6D50, 16 bytes long.
Data: < oÜ⸠> 98 6F DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B8E2DC6D00, 16 bytes long.
Data: <poÜ⸠> 70 6F DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B8E2DC6A30, 16 bytes long.
Data: <HoÜ⸠> 48 6F DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B8E2DC6210, 16 bytes long.
Data: < oÜ⸠> 20 6F DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B8E2DC65D0, 16 bytes long.
Data: <à@Ü⸠> E0 40 DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B8E2DC40E0, 40 bytes long.
Data: <ÐeÜ⸠à ä¸ > D0 65 DC E2 B8 01 00 00 E0 80 99 E4 B8 01 00 00
{262} normal block at 0x000001B8E2DC5FE0, 16 bytes long.
Data: < oÜ⸠> 00 6F DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B8E2DC6760, 16 bytes long.
Data: <ØnÜ⸠> D8 6E DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B8E2DC0280, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001B8E2DC6260, 16 bytes long.
Data: <°nÜ⸠> B0 6E DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B8E2DC6EB0, 992 bytes long.
Data: <`bÜ⸠Ü⸠> 60 62 DC E2 B8 01 00 00 80 02 DC E2 B8 01 00 00
{94} normal block at 0x000001B8E2DC0460, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001B8E2DBDB70, 16 bytes long.
Data: < FÜ⸠> 20 46 DC E2 B8 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001B8E2DC4620, 40 bytes long.
Data: <pÛÛ⸠` Ü⸠> 70 DB DB E2 B8 01 00 00 60 04 DC E2 B8 01 00 00
{71} normal block at 0x000001B8E2DBD710, 16 bytes long.
Data: < êÞFö > 80 EA DE 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B8E2DBE390, 16 bytes long.
Data: <@éÞFö > 40 E9 DE 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B8E2DBD8F0, 16 bytes long.
Data: <øWÛFö > F8 57 DB 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B8E2DBD7B0, 16 bytes long.
Data: <ØWÛFö > D8 57 DB 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B8E2DBD850, 16 bytes long.
Data: <P ÛFö > 50 04 DB 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B8E2DBDB20, 16 bytes long.
Data: <0 ÛFö > 30 04 DB 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B8E2DBD8A0, 16 bytes long.
Data: <à ÛFö > E0 02 DB 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B8E2DBE480, 16 bytes long.
Data: < ÛFö > 10 04 DB 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B8E2DBE430, 16 bytes long.
Data: <p ÛFö > 70 04 DB 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B8E2DBE160, 16 bytes long.
Data: < ÀÙFö > 18 C0 D9 46 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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