Task 38625030
| Name | cdk8_A28_A09_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND0095_0 |
| Workunit | 31575350 |
| Created | 23 Apr 2026, 8:58:25 UTC |
| Sent | 23 Apr 2026, 8:58:27 UTC |
| Report deadline | 28 Apr 2026, 8:58:27 UTC |
| Received | 25 Apr 2026, 23:05:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638317 |
| Run time | 6 hours 9 min 55 sec |
| CPU time | 6 hours 9 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 45,026.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.04 GB |
| Peak swap size | 10.45 GB |
| Peak disk usage | 3.92 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:08:55 (28144): wrapper (7.9.26016): starting
21:08:55 (28144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A09_0.pdb
QB_A28_A09_0.xml
QB_A28_A09.inpcrd
QB_A28_A09_input.yaml
QB_A28_A09.pdb
QB_A28_A09.prmtop
QB_A28_A09_sys.xml
run.bat
run.sh
21:08:56 (28144): Library/usr/bin/tar.exe exited; CPU time 0.031250
21:08:56 (28144): 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\1\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\1\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) : {3835468} normal block at 0x00000251F4E3D480, 8 bytes long.
Data: < Q > 00 00 DD F4 51 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834048} normal block at 0x00000251F6ED3350, 1080 bytes long.
Data: < i 8 > F4 69 00 00 CD CD CD CD 38 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000251F4E31920, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:03:36 (21872): wrapper (7.9.26016): starting
07:03:36 (21872): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\1\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1723} normal block at 0x000001FF13B85C20, 8 bytes long.
Data: < > 00 00 B5 13 FF 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001FF13B866F0, 1080 bytes long.
Data: < V > DC 56 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
17:03:49 (22436): wrapper (7.9.26016): starting
17:03:49 (22436): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\1\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1723} normal block at 0x0000016BA9C65960, 8 bytes long.
Data: < ! k > 00 00 21 AA 6B 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000016BA9C66660, 1080 bytes long.
Data: < W > D8 57 00 00 CD CD CD CD D8 01 00 00 00 00 00 00
Object dump complete.
06:16:25 (22164): wrapper (7.9.26016): starting
06:16:25 (22164): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\1\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
08:02:32 (22164): C:/Windows/system32/cmd.exe exited; CPU time 6448.281250
08:02:32 (22164): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 124441398 bytes.
Dumping objects ->
{1812} normal block at 0x000001C0A0986550, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1801} normal block at 0x000001C0A09867F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1790} normal block at 0x000001C0A09866A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1779} normal block at 0x000001C0A0986940, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1768} normal block at 0x000001C0A09869B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1737} normal block at 0x000001C0A0971470, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1726} normal block at 0x000001C0A096B420, 141 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) : {1723} normal block at 0x000001C0A0987290, 8 bytes long.
Data: < t > 00 00 74 A2 C0 01 00 00
{1003} normal block at 0x000001C0A096E2A0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x000001C0A09879C0, 8 bytes long.
Data: < > D0 80 98 A0 C0 01 00 00
{295} normal block at 0x000001C0A096FAB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001C0A0987A60, 16 bytes long.
Data: < > D8 7F 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C0A0987830, 16 bytes long.
Data: < > B0 7F 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C0A09812B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001C0A0986E80, 16 bytes long.
Data: < > 88 7F 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C0A0987B50, 16 bytes long.
Data: <` > 60 7F 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C0A0987240, 16 bytes long.
Data: <8 > 38 7F 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C0A0987100, 16 bytes long.
Data: < > 10 7F 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C0A09864E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001C0A0987790, 16 bytes long.
Data: < > 08 14 97 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C0A0980830, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001C0A09873D0, 16 bytes long.
Data: < > E0 13 97 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C0A0987920, 16 bytes long.
Data: < > B8 13 97 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C0A0987060, 16 bytes long.
Data: < > 90 13 97 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C0A0986E30, 16 bytes long.
Data: <h > 68 13 97 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C0A09871F0, 16 bytes long.
Data: <@ > 40 13 97 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C0A09871A0, 16 bytes long.
Data: < > 18 13 97 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C0A09813D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001C0A0986D90, 16 bytes long.
Data: < > F0 12 97 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C0A09712F0, 320 bytes long.
Data: < m > 90 6D 98 A0 C0 01 00 00 D0 13 98 A0 C0 01 00 00
{274} normal block at 0x000001C0A09870B0, 16 bytes long.
Data: < ~ > F0 7E 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C0A0987010, 16 bytes long.
Data: < ~ > C8 7E 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C0A0980FB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001C0A0987880, 16 bytes long.
Data: < ~ > A0 7E 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C0A0980E30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001C0A0987970, 16 bytes long.
Data: < } > E8 7D 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C0A0986D40, 16 bytes long.
Data: < } > C0 7D 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C0A09878D0, 16 bytes long.
Data: < } > 98 7D 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C0A0987420, 16 bytes long.
Data: <p} > 70 7D 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C0A0987510, 16 bytes long.
Data: <H} > 48 7D 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C0A0987B00, 16 bytes long.
Data: < } > 20 7D 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C0A0987650, 16 bytes long.
Data: < g > 10 67 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C0A0986710, 40 bytes long.
Data: <Pv p > 50 76 98 A0 C0 01 00 00 70 14 97 A0 C0 01 00 00
{260} normal block at 0x000001C0A0986CF0, 16 bytes long.
Data: < } > 00 7D 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C0A0987AB0, 16 bytes long.
Data: < | > D8 7C 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C0A09810D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001C0A09877E0, 16 bytes long.
Data: < | > B0 7C 98 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C0A0987CB0, 992 bytes long.
Data: < w > E0 77 98 A0 C0 01 00 00 D0 10 98 A0 C0 01 00 00
{92} normal block at 0x000001C0A0980D70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001C0A097D730, 16 bytes long.
Data: < > B0 C5 96 A0 C0 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001C0A096C5B0, 40 bytes long.
Data: <0 p > 30 D7 97 A0 C0 01 00 00 70 0D 98 A0 C0 01 00 00
{67} normal block at 0x000001C0A097D6E0, 16 bytes long.
Data: < \3 > 80 EA 5C 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C0A097D5A0, 16 bytes long.
Data: <@ \3 > 40 E9 5C 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C0A097DCD0, 16 bytes long.
Data: < WY3 > F8 57 59 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C0A097D8C0, 16 bytes long.
Data: < WY3 > D8 57 59 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C0A097D640, 16 bytes long.
Data: <P Y3 > 50 04 59 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C0A097DB90, 16 bytes long.
Data: <0 Y3 > 30 04 59 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C0A097DB40, 16 bytes long.
Data: < Y3 > E0 02 59 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C0A097DA50, 16 bytes long.
Data: < Y3 > 10 04 59 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C0A097D140, 16 bytes long.
Data: <p Y3 > 70 04 59 33 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C0A097CF10, 16 bytes long.
Data: < W3 > 18 C0 57 33 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra