Task 38624870
| Name | cdk8_A11_A26_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND9008_0 |
| Workunit | 31575210 |
| Created | 23 Apr 2026, 8:41:43 UTC |
| Sent | 23 Apr 2026, 8:41:46 UTC |
| Report deadline | 28 Apr 2026, 8:41:46 UTC |
| Received | 24 Apr 2026, 0:06:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 616003 |
| Run time | 6 hours 46 min 11 sec |
| CPU time | 6 hours 40 min 59 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,822.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 993.66 MB |
| Peak swap size | 5.79 GB |
| Peak disk usage | 3.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:19:41 (5976): wrapper (7.9.26016): starting
18:19:41 (5976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A26_0.pdb
QB_A11_A26_0.xml
QB_A11_A26.inpcrd
QB_A11_A26_input.yaml
QB_A11_A26.pdb
QB_A11_A26.prmtop
QB_A11_A26_sys.xml
run.bat
run.sh
18:19:43 (5976): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:19:43 (5976): 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 'E:\Boinc\Data\slots\6\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 'E:\Boinc\Data\slots\6\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) : {3835460} normal block at 0x000001DBD34EE230, 8 bytes long.
Data: < G > 00 00 47 D3 DB 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001DBD51F4930, 1080 bytes long.
Data: < > 80 1D 00 00 CD CD CD CD 0C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001DBD34E0E80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:22:47 (21004): wrapper (7.9.26016): starting
22:22:47 (21004): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier E:\Boinc\Data\slots\6\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
02:03:30 (21004): C:/Windows/system32/cmd.exe exited; CPU time 12765.359375
02:03:30 (21004): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 226644503 bytes.
Dumping objects ->
{1893} normal block at 0x000002128F295B00, 48 bytes long.
Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{1882} normal block at 0x000002128F292A30, 32 bytes long.
Data: <HOME=E:\Boinc\Da> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{1871} normal block at 0x000002128F291FB0, 32 bytes long.
Data: <TMP=E:\Boinc\Dat> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 74
{1860} normal block at 0x000002128F291E90, 32 bytes long.
Data: <TEMP=E:\Boinc\Da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{1849} normal block at 0x000002128F2927F0, 32 bytes long.
Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C
{1818} normal block at 0x000002128F2960B0, 48 bytes long.
Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{1807} normal block at 0x000002128F27F200, 255 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) : {1804} normal block at 0x000002128F296C10, 8 bytes long.
Data: < % > 00 00 25 8F 12 02 00 00
{1054} normal block at 0x000002128F27F340, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x000002128F297200, 8 bytes long.
Data: < w) > D0 77 29 8F 12 02 00 00
{298} normal block at 0x000002128F281D20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002128F297250, 16 bytes long.
Data: < v) > D8 76 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002128F296CB0, 16 bytes long.
Data: < v) > B0 76 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002128F292550, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002128F296BC0, 16 bytes long.
Data: < v) > 88 76 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002128F2968A0, 16 bytes long.
Data: <`v) > 60 76 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002128F296DA0, 16 bytes long.
Data: <8v) > 38 76 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002128F296B20, 16 bytes long.
Data: < v) > 10 76 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002128F296040, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002128F296940, 16 bytes long.
Data: < ' > F8 E7 27 8F 12 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002128F2929D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002128F2970C0, 16 bytes long.
Data: < ' > D0 E7 27 8F 12 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002128F297110, 16 bytes long.
Data: < ' > A8 E7 27 8F 12 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002128F296530, 16 bytes long.
Data: < ' > 80 E7 27 8F 12 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002128F296DF0, 16 bytes long.
Data: <X ' > 58 E7 27 8F 12 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002128F297160, 16 bytes long.
Data: <0 ' > 30 E7 27 8F 12 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002128F296D50, 16 bytes long.
Data: < ' > 08 E7 27 8F 12 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002128F292730, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002128F296850, 16 bytes long.
Data: < ' > E0 E6 27 8F 12 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002128F27E6E0, 320 bytes long.
Data: <Ph) 0') > 50 68 29 8F 12 02 00 00 30 27 29 8F 12 02 00 00
{277} normal block at 0x000002128F296C60, 16 bytes long.
Data: < u) > F0 75 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002128F2969E0, 16 bytes long.
Data: < u) > C8 75 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002128F292D30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002128F296AD0, 16 bytes long.
Data: < u) > A0 75 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002128F292190, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002128F297070, 16 bytes long.
Data: < t) > E8 74 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002128F296E90, 16 bytes long.
Data: < t) > C0 74 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002128F297020, 16 bytes long.
Data: < t) > 98 74 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002128F296990, 16 bytes long.
Data: <pt) > 70 74 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002128F296A80, 16 bytes long.
Data: <Ht) > 48 74 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002128F296620, 16 bytes long.
Data: < t) > 20 74 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002128F2963F0, 16 bytes long.
Data: < Z) > 90 5A 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002128F295A90, 40 bytes long.
Data: < c) `) > F0 63 29 8F 12 02 00 00 B0 60 29 8F 12 02 00 00
{263} normal block at 0x000002128F2964E0, 16 bytes long.
Data: < t) > 00 74 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002128F296EE0, 16 bytes long.
Data: < s) > D8 73 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002128F292670, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002128F296B70, 16 bytes long.
Data: < s) > B0 73 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002128F2973B0, 992 bytes long.
Data: <pk) p&) > 70 6B 29 8F 12 02 00 00 70 26 29 8F 12 02 00 00
{95} normal block at 0x000002128F292BB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002128F28E0C0, 16 bytes long.
Data: < ) > F0 1C 29 8F 12 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002128F291CF0, 40 bytes long.
Data: < ( +) > C0 E0 28 8F 12 02 00 00 B0 2B 29 8F 12 02 00 00
{72} normal block at 0x000002128F28E6B0, 16 bytes long.
Data: < $ > 80 EA 24 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002128F28E7F0, 16 bytes long.
Data: <@ $ > 40 E9 24 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002128F28EA70, 16 bytes long.
Data: < W! > F8 57 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002128F28E5C0, 16 bytes long.
Data: < W! > D8 57 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002128F28DDF0, 16 bytes long.
Data: <P ! > 50 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002128F28E2F0, 16 bytes long.
Data: <0 ! > 30 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002128F28EC50, 16 bytes long.
Data: < ! > E0 02 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002128F28ED40, 16 bytes long.
Data: < ! > 10 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002128F28DEE0, 16 bytes long.
Data: <p ! > 70 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002128F28E750, 16 bytes long.
Data: < > 18 C0 1F 8F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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