Task 38642850
| Name | BACE_A06_A36_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND5476_0 |
| Workunit | 31589489 |
| Created | 7 May 2026, 4:26:47 UTC |
| Sent | 7 May 2026, 4:26:52 UTC |
| Report deadline | 12 May 2026, 4:26:52 UTC |
| Received | 8 May 2026, 13:38:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 606123 |
| Run time | 7 hours 41 min 42 sec |
| CPU time | 7 hours 41 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,773.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 596.27 MB |
| Peak swap size | 9.85 GB |
| Peak disk usage | 4.49 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:47:50 (21024): wrapper (7.9.26016): starting
23:47:50 (21024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A36_0.pdb
QB_A06_A36_0.xml
QB_A06_A36.inpcrd
QB_A06_A36_input.yaml
QB_A06_A36.pdb
QB_A06_A36.prmtop
QB_A06_A36_sys.xml
run.bat
run.sh
23:47:51 (21024): Library/usr/bin/tar.exe exited; CPU time 0.031250
23:47:51 (21024): 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\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 'C:\ProgramData\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835236} normal block at 0x000002A557E968F0, 8 bytes long.
Data: < W > 00 00 E6 57 A5 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000002A559C270C0, 1080 bytes long.
Data: < R > FC 52 00 00 CD CD CD CD 10 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002A557E9EB70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:56:05 (9388): wrapper (7.9.26016): starting
01:56:05 (9388): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« C:\ProgramData\BOINC\slots\26\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849919} normal block at 0x0000017C6C575AA0, 8 bytes long.
Data: < m| > 00 00 E0 6D 7C 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x0000017C6E18EFA0, 1080 bytes long.
Data: <8( H > 38 28 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000017C6C57E3E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:04:46 (5256): wrapper (7.9.26016): starting
06:04:46 (5256): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« C:\ProgramData\BOINC\slots\26\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849919} normal block at 0x00000200F9897570, 8 bytes long.
Data: < > 00 00 81 F9 00 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x00000200F98F6540, 1080 bytes long.
Data: <|b l > 7C 62 00 00 CD CD CD CD 6C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000200F989F7E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:08:10 (23124): wrapper (7.9.26016): starting
10:08:10 (23124): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« C:\ProgramData\BOINC\slots\26\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
13:26:54 (8188): wrapper (7.9.26016): starting
13:26:54 (8188): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« C:\ProgramData\BOINC\slots\26\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849919} normal block at 0x000002A00CCE6800, 8 bytes long.
Data: < > 00 00 C4 0C A0 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000002A00E8DB200, 1080 bytes long.
Data: < > X > BC 3E 00 00 CD CD CD CD 58 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002A00CCEFB50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:26:55 (15756): wrapper (7.9.26016): starting
15:26:55 (15756): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« C:\ProgramData\BOINC\slots\26\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849919} normal block at 0x000001E7A9855850, 8 bytes long.
Data: < z > 00 00 7A A9 E7 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000001E7AB4B6B50, 1080 bytes long.
Data: <T> < > 54 3E 00 00 CD CD CD CD 3C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001E7A985E3B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:35:18 (16088): wrapper (7.9.26016): starting
16:35:18 (16088): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« C:\ProgramData\BOINC\slots\26\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
16:37:05 (16088): C:/Windows/system32/cmd.exe exited; CPU time 79.671875
16:37:05 (16088): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 1218993 bytes.
Dumping objects ->
{3850008} normal block at 0x00000153C6743810, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849997} normal block at 0x00000153C6743B90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849986} normal block at 0x00000153C6744060, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849975} normal block at 0x00000153C6743500, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849964} normal block at 0x00000153C6743880, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849933} normal block at 0x00000153C83A9230, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849922} normal block at 0x00000153C8492720, 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) : {3849919} normal block at 0x00000153C6715F50, 8 bytes long.
Data: < fÆS > 00 00 66 C6 53 01 00 00
{3849269} normal block at 0x00000153C8492EA0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848636} normal block at 0x00000153C6715EB0, 8 bytes long.
Data: <0’@ÈS > 30 92 40 C8 53 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000153C671ED30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000153C6705820, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000153C6720B30, 16 bytes long.
Data: <X rÆS > 58 12 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000153C671FE10, 16 bytes long.
Data: <0 rÆS > 30 12 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000153C671ACA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000153C67206D0, 16 bytes long.
Data: < rÆS > 08 12 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000153C6720AE0, 16 bytes long.
Data: <à rÆS > E0 11 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000153C6720680, 16 bytes long.
Data: <¸ rÆS > B8 11 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000153C6720A90, 16 bytes long.
Data: < rÆS > 90 11 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000153C6718C70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000153C6720360, 16 bytes long.
Data: < qÆS > 88 98 71 C6 53 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000153C671A6A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000153C67204A0, 16 bytes long.
Data: <` qÆS > 60 98 71 C6 53 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000153C6720270, 16 bytes long.
Data: <8 qÆS > 38 98 71 C6 53 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000153C6720860, 16 bytes long.
Data: < qÆS > 10 98 71 C6 53 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000153C6720090, 16 bytes long.
Data: <è—qÆS > E8 97 71 C6 53 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000153C67201D0, 16 bytes long.
Data: <À—qÆS > C0 97 71 C6 53 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000153C6720630, 16 bytes long.
Data: < —qÆS > 98 97 71 C6 53 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000153C671AE20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000153C6720770, 16 bytes long.
Data: <p—qÆS > 70 97 71 C6 53 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000153C6719770, 320 bytes long.
Data: <p rÆS ®qÆS > 70 07 72 C6 53 01 00 00 20 AE 71 C6 53 01 00 00
{272} normal block at 0x00000153C6720040, 16 bytes long.
Data: <p rÆS > 70 11 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000153C6720590, 16 bytes long.
Data: <H rÆS > 48 11 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000153C671AAC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000153C6720540, 16 bytes long.
Data: < rÆS > 20 11 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000153C671A640, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000153C6720810, 16 bytes long.
Data: <h rÆS > 68 10 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000153C6720310, 16 bytes long.
Data: <@ rÆS > 40 10 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000153C67205E0, 16 bytes long.
Data: < rÆS > 18 10 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000153C671FF50, 16 bytes long.
Data: <ð rÆS > F0 0F 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000153C67209F0, 16 bytes long.
Data: <È rÆS > C8 0F 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000153C671FDC0, 16 bytes long.
Data: <  rÆS > A0 0F 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000153C6720D10, 16 bytes long.
Data: <‹qÆS > 90 8B 71 C6 53 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000153C6718B90, 40 bytes long.
Data: < rÆS 0’:ÈS > 10 0D 72 C6 53 01 00 00 30 92 3A C8 53 01 00 00
{258} normal block at 0x00000153C671FE60, 16 bytes long.
Data: <€ rÆS > 80 0F 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000153C671FF00, 16 bytes long.
Data: <X rÆS > 58 0F 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000153C671A9A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000153C6720950, 16 bytes long.
Data: <0 rÆS > 30 0F 72 C6 53 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000153C6720F30, 992 bytes long.
Data: <P rÆS  ©qÆS > 50 09 72 C6 53 01 00 00 A0 A9 71 C6 53 01 00 00
{90} normal block at 0x00000153C6719F20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000153C6716040, 16 bytes long.
Data: <P†qÆS > 50 86 71 C6 53 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000153C6718650, 40 bytes long.
Data: <@`qÆS ŸqÆS > 40 60 71 C6 53 01 00 00 20 9F 71 C6 53 01 00 00
{67} normal block at 0x00000153C67160E0, 16 bytes long.
Data: <€êE1ö > 80 EA 45 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000153C67165E0, 16 bytes long.
Data: <@éE1ö > 40 E9 45 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000153C6716310, 16 bytes long.
Data: <øWB1ö > F8 57 42 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000153C6715E60, 16 bytes long.
Data: <ØWB1ö > D8 57 42 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000153C67161D0, 16 bytes long.
Data: <P B1ö > 50 04 42 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000153C6715DC0, 16 bytes long.
Data: <0 B1ö > 30 04 42 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000153C6716180, 16 bytes long.
Data: <à B1ö > E0 02 42 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000153C67162C0, 16 bytes long.
Data: < B1ö > 10 04 42 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000153C6715AA0, 16 bytes long.
Data: <p B1ö > 70 04 42 31 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000153C6715C80, 16 bytes long.
Data: < À@1ö > 18 C0 40 31 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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