Task 38596968
| Name | JNK1_A10_A09_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1-0-6-RND0495_1 |
| Workunit | 31552659 |
| Created | 8 Apr 2026, 7:38:19 UTC |
| Sent | 8 Apr 2026, 7:58:09 UTC |
| Report deadline | 13 Apr 2026, 7:58:09 UTC |
| Received | 8 Apr 2026, 15:51:07 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628119 |
| Run time | 5 hours 51 min 43 sec |
| CPU time | 5 hours 51 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,069.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 729.79 MB |
| Peak swap size | 12.95 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:16:29 (22820): wrapper (7.9.26016): starting
03:16:29 (22820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A09_0.pdb
QB_A10_A09_0.xml
QB_A10_A09.inpcrd
QB_A10_A09_input.yaml
QB_A10_A09.pdb
QB_A10_A09.prmtop
QB_A10_A09_sys.xml
run.bat
run.sh
03:16:33 (22820): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:16:33 (22820): 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\0\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\0\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) : {3835398} normal block at 0x000002AFA978EB00, 8 bytes long.
Data: < > 00 00 D3 A9 AF 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000002AFA986E8D0, 1080 bytes long.
Data: <h > 68 BF 00 00 CD CD CD CD FC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002AFA9786720, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:34:06 (48756): wrapper (7.9.26016): starting
08:34:06 (48756): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1741} normal block at 0x0000029F22B06880, 8 bytes long.
Data: < # > 00 00 19 23 9F 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000029F22B07710, 1080 bytes long.
Data: < > 08 BC 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
08:36:23 (16212): wrapper (7.9.26016): starting
08:36:23 (16212): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1741} normal block at 0x000002B2E2D36E80, 8 bytes long.
Data: < - > 00 00 2D E3 B2 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002B2E2D376D0, 1080 bytes long.
Data: < t > A8 74 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
Object dump complete.
08:48:29 (32824): wrapper (7.9.26016): starting
08:48:29 (32824): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1741} normal block at 0x000001CA43226340, 8 bytes long.
Data: < C > 00 00 18 43 CA 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001CA432276D0, 1080 bytes long.
Data: < > A8 97 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
09:30:05 (35248): wrapper (7.9.26016): starting
09:30:05 (35248): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
10:47:30 (35248): C:/Windows/system32/cmd.exe exited; CPU time 4502.906250
10:47:30 (35248): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 109397760 bytes.
Dumping objects ->
{1829} normal block at 0x00000123BD9279E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1818} normal block at 0x00000123BD927890, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1807} normal block at 0x00000123BD927820, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1796} normal block at 0x00000123BD9277B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1785} normal block at 0x00000123BD9276D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1754} normal block at 0x00000123BD911C20, 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) : {1741} normal block at 0x00000123BD927E30, 8 bytes long.
Data: < # > 00 00 ED BD 23 01 00 00
{308} normal block at 0x00000123BD927D90, 8 bytes long.
Data: <@ # > 40 8F 92 BD 23 01 00 00
{299} normal block at 0x00000123BD90F9D0, 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 0x00000123BD9286A0, 16 bytes long.
Data: <H # > 48 8E 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000123BD927FC0, 16 bytes long.
Data: < # > 20 8E 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000123BD9207E0, 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 0x00000123BD928380, 16 bytes long.
Data: < # > F8 8D 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000123BD927F70, 16 bytes long.
Data: < # > D0 8D 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000123BD928AB0, 16 bytes long.
Data: < # > A8 8D 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000123BD928830, 16 bytes long.
Data: < # > 80 8D 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000123BD927970, 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 0x00000123BD928650, 16 bytes long.
Data: < # > A8 08 91 BD 23 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000123BD920120, 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 0x00000123BD927F20, 16 bytes long.
Data: < # > 80 08 91 BD 23 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000123BD928790, 16 bytes long.
Data: <X # > 58 08 91 BD 23 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000123BD928A60, 16 bytes long.
Data: <0 # > 30 08 91 BD 23 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000123BD9281F0, 16 bytes long.
Data: < # > 08 08 91 BD 23 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000123BD9281A0, 16 bytes long.
Data: < # > E0 07 91 BD 23 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000123BD927D40, 16 bytes long.
Data: < # > B8 07 91 BD 23 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000123BD91FE20, 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 0x00000123BD928330, 16 bytes long.
Data: < # > 90 07 91 BD 23 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000123BD910790, 320 bytes long.
Data: <0 # # > 30 83 92 BD 23 01 00 00 20 FE 91 BD 23 01 00 00
{278} normal block at 0x00000123BD928880, 16 bytes long.
Data: <` # > 60 8D 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000123BD927CF0, 16 bytes long.
Data: <8 # > 38 8D 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000123BD91FA00, 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 0x00000123BD928600, 16 bytes long.
Data: < # > 10 8D 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000123BD920480, 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 0x00000123BD927ED0, 16 bytes long.
Data: <X # > 58 8C 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000123BD9285B0, 16 bytes long.
Data: <0 # > 30 8C 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000123BD927E80, 16 bytes long.
Data: < # > 08 8C 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000123BD927CA0, 16 bytes long.
Data: < # > E0 8B 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000123BD927C50, 16 bytes long.
Data: < # > B8 8B 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000123BD928510, 16 bytes long.
Data: < # > 90 8B 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000123BD928560, 16 bytes long.
Data: <@w # > 40 77 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000123BD927740, 40 bytes long.
Data: <` # # > 60 85 92 BD 23 01 00 00 20 1C 91 BD 23 01 00 00
{264} normal block at 0x00000123BD928100, 16 bytes long.
Data: <p # > 70 8B 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000123BD927C00, 16 bytes long.
Data: <H # > 48 8B 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000123BD91FA60, 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 0x00000123BD927B60, 16 bytes long.
Data: < # > 20 8B 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000123BD928B20, 992 bytes long.
Data: <`{ # ` # > 60 7B 92 BD 23 01 00 00 60 FA 91 BD 23 01 00 00
{96} normal block at 0x00000123BD920900, 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 0x00000123BD91DF30, 16 bytes long.
Data: <`v # > 60 76 92 BD 23 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000123BD927660, 40 bytes long.
Data: <0 # # > 30 DF 91 BD 23 01 00 00 00 09 92 BD 23 01 00 00
{73} normal block at 0x00000123BD91DC60, 16 bytes long.
Data: < > 80 EA 8D F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000123BD91DC10, 16 bytes long.
Data: <@ > 40 E9 8D F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000123BD91E200, 16 bytes long.
Data: < W > F8 57 8A F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000123BD91DBC0, 16 bytes long.
Data: < W > D8 57 8A F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000123BD91DDA0, 16 bytes long.
Data: <P > 50 04 8A F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000123BD91E070, 16 bytes long.
Data: <0 > 30 04 8A F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000123BD91D8A0, 16 bytes long.
Data: < > E0 02 8A F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000123BD91DB20, 16 bytes long.
Data: < > 10 04 8A F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000123BD91DA30, 16 bytes long.
Data: <p > 70 04 8A F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000123BD91DAD0, 16 bytes long.
Data: < > 18 C0 88 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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