Task 38642125
| Name | BACE_A02_A33_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND5074_1 |
| Workunit | 31585922 |
| Created | 5 May 2026, 0:10:00 UTC |
| Sent | 5 May 2026, 0:10:22 UTC |
| Report deadline | 10 May 2026, 0:10:22 UTC |
| Received | 6 May 2026, 18:59:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 606123 |
| Run time | 8 hours 38 min 42 sec |
| CPU time | 8 hours 38 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 | 620.00 MB |
| Peak swap size | 9.88 GB |
| Peak disk usage | 4.47 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:33:36 (12224): wrapper (7.9.26016): starting
10:33:36 (12224): 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
10:33:37 (12224): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:33:37 (12224): 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 0x000001EFB52F67D0, 8 bytes long.
Data: < + > 00 00 2B B5 EF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000001EFB6F970C0, 1080 bytes long.
Data: < W > FC 57 00 00 CD CD CD CD 8C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001EFB52FEB90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:39:19 (25168): wrapper (7.9.26016): starting
12:39:19 (25168): 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 0x00000295017B61C0, 8 bytes long.
Data: < . > 00 00 2E 03 95 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x00000295033F74A0, 1080 bytes long.
Data: < 5 > C8 35 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000295017C0330, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:42:56 (14212): wrapper (7.9.26016): starting
16:42:56 (14212): 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 0x0000025787E27590, 8 bytes long.
Data: < W > 00 00 D8 87 57 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x0000025789B40960, 1080 bytes long.
Data: < ; > B8 3B 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025787E2FB90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:39:42 (6672): wrapper (7.9.26016): starting
20:39:42 (6672): 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 0x000002161E3658C0, 8 bytes long.
Data: < > 00 00 CE 1F 16 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000002161E3A6160, 1080 bytes long.
Data: <8 > 38 20 00 00 CD CD CD CD D4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002161E370390, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:40:44 (9388): wrapper (7.9.26016): starting
00:40:44 (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 0x00000275E4885EA0, 8 bytes long.
Data: < 9 u > 00 00 39 E6 75 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x00000275E665F050, 1080 bytes long.
Data: <HE > 48 45 00 00 CD CD CD CD 04 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000275E488E420, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:43:17 (20904): wrapper (7.9.26016): starting
02:43:17 (20904): 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
02:45:11 (20904): C:/Windows/system32/cmd.exe exited; CPU time 79.265625
02:45:11 (20904): 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: 1530025 bytes.
Dumping objects ->
{3850008} normal block at 0x000002D46F754680, 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 0x000002D46F753F10, 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 0x000002D46F754220, 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 0x000002D46F754290, 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 0x000002D46F7548B0, 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 0x000002D4712F97B0, 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 0x000002D4712F0DC0, 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 0x000002D46F727020, 8 bytes long.
Data: < noÔ > 00 00 6E 6F D4 02 00 00
{3849269} normal block at 0x000002D4712F0730, 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 0x000002D46F727250, 8 bytes long.
Data: <hqoÔ > 90 68 71 6F D4 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002D46F72F5E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002D46F730660, 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 0x000002D46F730800, 16 bytes long.
Data: <ø soÔ > F8 1B 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002D46F730760, 16 bytes long.
Data: <Ð soÔ > D0 1B 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002D46F72B140, 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 0x000002D46F731250, 16 bytes long.
Data: <¨ soÔ > A8 1B 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002D46F7311B0, 16 bytes long.
Data: <€ soÔ > 80 1B 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002D46F7310C0, 16 bytes long.
Data: <X soÔ > 58 1B 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002D46F730D50, 16 bytes long.
Data: <0 soÔ > 30 1B 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002D46F7297D0, 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 0x000002D46F7307B0, 16 bytes long.
Data: <ø soÔ > F8 05 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002D46F72AEA0, 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 0x000002D46F731020, 16 bytes long.
Data: <Ð soÔ > D0 05 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002D46F730FD0, 16 bytes long.
Data: <¨ soÔ > A8 05 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002D46F730D00, 16 bytes long.
Data: <€ soÔ > 80 05 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002D46F730C60, 16 bytes long.
Data: <X soÔ > 58 05 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002D46F7316B0, 16 bytes long.
Data: <0 soÔ > 30 05 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002D46F730850, 16 bytes long.
Data: < soÔ > 08 05 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002D46F72B0E0, 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 0x000002D46F731160, 16 bytes long.
Data: <à soÔ > E0 04 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002D46F7304E0, 320 bytes long.
Data: <` soÔ à°roÔ > 60 11 73 6F D4 02 00 00 E0 B0 72 6F D4 02 00 00
{272} normal block at 0x000002D46F730F80, 16 bytes long.
Data: < soÔ > 10 1B 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002D46F730CB0, 16 bytes long.
Data: <è soÔ > E8 1A 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002D46F72B860, 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 0x000002D46F730F30, 16 bytes long.
Data: <À soÔ > C0 1A 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002D46F72B080, 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 0x000002D46F730EE0, 16 bytes long.
Data: < soÔ > 08 1A 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002D46F730C10, 16 bytes long.
Data: <à soÔ > E0 19 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002D46F731110, 16 bytes long.
Data: <¸ soÔ > B8 19 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002D46F730E90, 16 bytes long.
Data: < soÔ > 90 19 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002D46F731660, 16 bytes long.
Data: <h soÔ > 68 19 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002D46F730B70, 16 bytes long.
Data: <@ soÔ > 40 19 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002D46F730A80, 16 bytes long.
Data: <0•roÔ > 30 95 72 6F D4 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002D46F729530, 40 bytes long.
Data: <€ soÔ °—/qÔ > 80 0A 73 6F D4 02 00 00 B0 97 2F 71 D4 02 00 00
{258} normal block at 0x000002D46F730E40, 16 bytes long.
Data: < soÔ > 20 19 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002D46F731610, 16 bytes long.
Data: <ø soÔ > F8 18 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002D46F72B020, 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 0x000002D46F7315C0, 16 bytes long.
Data: <Ð soÔ > D0 18 73 6F D4 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002D46F7318D0, 992 bytes long.
Data: <À soÔ °roÔ > C0 15 73 6F D4 02 00 00 20 B0 72 6F D4 02 00 00
{90} normal block at 0x000002D46F72BC20, 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 0x000002D46F726AD0, 16 bytes long.
Data: <`—roÔ > 60 97 72 6F D4 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000002D46F729760, 40 bytes long.
Data: <ÐjroÔ ¼roÔ > D0 6A 72 6F D4 02 00 00 20 BC 72 6F D4 02 00 00
{67} normal block at 0x000002D46F726FD0, 16 bytes long.
Data: <€êõ]ö > 80 EA F5 5D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002D46F726D50, 16 bytes long.
Data: <@éõ]ö > 40 E9 F5 5D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002D46F7268A0, 16 bytes long.
Data: <øWò]ö > F8 57 F2 5D F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002D46F726E40, 16 bytes long.
Data: <ØWò]ö > D8 57 F2 5D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002D46F727430, 16 bytes long.
Data: <P ò]ö > 50 04 F2 5D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002D46F7276B0, 16 bytes long.
Data: <0 ò]ö > 30 04 F2 5D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002D46F726D00, 16 bytes long.
Data: <à ò]ö > E0 02 F2 5D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002D46F726B70, 16 bytes long.
Data: < ò]ö > 10 04 F2 5D F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002D46F7273E0, 16 bytes long.
Data: <p ò]ö > 70 04 F2 5D F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002D46F727480, 16 bytes long.
Data: < Àð]ö > 18 C0 F0 5D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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