Task 38611227
| Name | JNK1_A13_A15_r0_2-QUICO_ATM_OpenFF_JNK1-1-6-RND0588_0 |
| Workunit | 31563998 |
| Created | 15 Apr 2026, 17:28:30 UTC |
| Sent | 15 Apr 2026, 17:28:31 UTC |
| Report deadline | 20 Apr 2026, 17:28:31 UTC |
| Received | 17 Apr 2026, 9:32:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 533156 |
| Run time | 8 hours 26 min 12 sec |
| CPU time | 5 hours 31 min 26 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,033.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 662.65 MB |
| Peak swap size | 8.23 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:57:27 (60332): wrapper (7.9.26016): starting
18:57:27 (60332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A15_0.pdb
QB_A13_A15_0.xml
QB_A13_A15.inpcrd
QB_A13_A15_input.yaml
QB_A13_A15.pdb
QB_A13_A15.prmtop
QB_A13_A15_sys.xml
run.bat
run.sh
18:57:29 (60332): Library/usr/bin/tar.exe exited; CPU time 0.093750
18:57:29 (60332): 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\18\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\18\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) : {3835180} normal block at 0x00000294B00A37E0, 8 bytes long.
Data: < > 00 00 C8 B1 94 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000294B386FF60, 1080 bytes long.
Data: <\ > 5C F2 00 00 CD CD CD CD E8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000294B008F390, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:15:26 (57416): wrapper (7.9.26016): starting
08:15:26 (57416): 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\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1523} normal block at 0x000001D34E3880A0, 8 bytes long.
Data: < O > 00 00 DC 4F D3 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001D34E388A70, 1080 bytes long.
Data: < > B4 EE 00 00 CD CD CD CD E4 01 00 00 00 00 00 00
Object dump complete.
20:51:56 (41064): wrapper (7.9.26016): starting
20:51:56 (41064): 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\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1523} normal block at 0x000002D07518A4B0, 8 bytes long.
Data: < v > 00 00 C5 76 D0 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002D07518AA20, 1080 bytes long.
Data: < > F8 FB 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
08:00:01 (61568): wrapper (7.9.26016): starting
08:00:01 (61568): 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\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1523} normal block at 0x0000017F82A88790, 8 bytes long.
Data: < > 00 00 EE 85 7F 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000017F82A8A2B0, 1080 bytes long.
Data: <\ > 5C EE 00 00 CD CD CD CD E0 01 00 00 00 00 00 00
Object dump complete.
08:23:01 (45760): wrapper (7.9.26016): starting
08:23:01 (45760): 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\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
10:29:40 (45760): C:/Windows/system32/cmd.exe exited; CPU time 4606.562500
10:29:40 (45760): 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: 187109017 bytes.
Dumping objects ->
{1611} normal block at 0x0000021BEE9B0210, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1600} normal block at 0x0000021BEE9B0440, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1589} normal block at 0x0000021BEE9AFFE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1578} normal block at 0x0000021BEE9AFE90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1567} normal block at 0x0000021BEE9B01A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1536} normal block at 0x0000021BEE9B73D0, 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) : {1523} normal block at 0x0000021BEE9B8000, 8 bytes long.
Data: < > 00 00 E4 F1 1B 02 00 00
{308} normal block at 0x0000021BEE9B7AB0, 8 bytes long.
Data: <p > 70 8A 9B EE 1B 02 00 00
{299} normal block at 0x0000021BEE9B72B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000021BEE9B87D0, 16 bytes long.
Data: <hy > 68 79 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000021BEE9B7DD0, 16 bytes long.
Data: <@y > 40 79 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000021BEE9B28A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000021BEE9B7C40, 16 bytes long.
Data: < y > 18 79 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000021BEE9B8370, 16 bytes long.
Data: < x > F0 78 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021BEE9B85A0, 16 bytes long.
Data: < x > C8 78 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021BEE9B8A00, 16 bytes long.
Data: < x > A0 78 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021BEE9B0590, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000021BEE9B7FB0, 16 bytes long.
Data: <Hr > 48 72 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021BEE9B2540, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000021BEE9B8280, 16 bytes long.
Data: < r > 20 72 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021BEE9B8190, 16 bytes long.
Data: < q > F8 71 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021BEE9B86E0, 16 bytes long.
Data: < q > D0 71 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021BEE9B7F10, 16 bytes long.
Data: < q > A8 71 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021BEE9B8780, 16 bytes long.
Data: < q > 80 71 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021BEE9B8320, 16 bytes long.
Data: <Xq > 58 71 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021BEE9B2480, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000021BEE9B7BA0, 16 bytes long.
Data: <0q > 30 71 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021BEE9B7130, 320 bytes long.
Data: < { $ > A0 7B 9B EE 1B 02 00 00 80 24 9B EE 1B 02 00 00
{278} normal block at 0x0000021BEE9B7EC0, 16 bytes long.
Data: < x > 80 78 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021BEE9B8460, 16 bytes long.
Data: <Xx > 58 78 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021BEE9B2360, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000021BEE9B8500, 16 bytes long.
Data: <0x > 30 78 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021BEE9B2AE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000021BEE9B7CE0, 16 bytes long.
Data: <xw > 78 77 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021BEE9B8410, 16 bytes long.
Data: <Pw > 50 77 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021BEE9B83C0, 16 bytes long.
Data: <(w > 28 77 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021BEE9B89B0, 16 bytes long.
Data: < w > 00 77 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021BEE9B3470, 16 bytes long.
Data: < v > D8 76 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021BEE9B3420, 16 bytes long.
Data: < v > B0 76 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021BEE9B33D0, 16 bytes long.
Data: <0 > 30 01 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021BEE9B0130, 40 bytes long.
Data: < 3 s > D0 33 9B EE 1B 02 00 00 D0 73 9B EE 1B 02 00 00
{264} normal block at 0x0000021BEE9B2FC0, 16 bytes long.
Data: < v > 90 76 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021BEE9B2C50, 16 bytes long.
Data: <hv > 68 76 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021BEE9B2780, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000021BEE9B3A60, 16 bytes long.
Data: <@v > 40 76 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000021BEE9B7640, 992 bytes long.
Data: <`: ' > 60 3A 9B EE 1B 02 00 00 80 27 9B EE 1B 02 00 00
{96} normal block at 0x0000021BEE9B2420, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000021BEE9B3330, 16 bytes long.
Data: <P > 50 00 9B EE 1B 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000021BEE9B0050, 40 bytes long.
Data: <03 $ > 30 33 9B EE 1B 02 00 00 20 24 9B EE 1B 02 00 00
{73} normal block at 0x0000021BEE9B37E0, 16 bytes long.
Data: < C > 80 EA 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000021BEE9B3060, 16 bytes long.
Data: <@ C > 40 E9 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000021BEE9B35B0, 16 bytes long.
Data: < W C > F8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000021BEE9B34C0, 16 bytes long.
Data: < W C > D8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021BEE9B3B50, 16 bytes long.
Data: <P C > 50 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021BEE9B2D90, 16 bytes long.
Data: <0 C > 30 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021BEE9B3240, 16 bytes long.
Data: < C > E0 02 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021BEE9B36F0, 16 bytes long.
Data: < C > 10 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021BEE9B2D40, 16 bytes long.
Data: <p C > 70 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021BEE9B3790, 16 bytes long.
Data: < C > 18 C0 15 43 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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