| Name | JNK1_A02_A11_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1-0-6-RND0802_1 |
| Workunit | 31552601 |
| Created | 8 Apr 2026, 12:49:11 UTC |
| Sent | 8 Apr 2026, 12:49:12 UTC |
| Report deadline | 13 Apr 2026, 12:49:12 UTC |
| Received | 9 Apr 2026, 7:55:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 603318 |
| Run time | 4 hours 50 min 22 sec |
| CPU time | 4 hours 50 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,735.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 682.54 MB |
| Peak swap size | 12.92 GB |
| Peak disk usage | 3.02 GB |
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:59:53 (2624): wrapper (7.9.26016): starting
20:59:53 (2624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A11_0.pdb
QB_A02_A11_0.xml
QB_A02_A11.inpcrd
QB_A02_A11_input.yaml
QB_A02_A11.pdb
QB_A02_A11.prmtop
QB_A02_A11_sys.xml
run.bat
run.sh
20:59:54 (2624): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:59:54 (2624): 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) : {3835139} normal block at 0x000001B335D1A5C0, 8 bytes long.
Data: < 46 > 00 00 34 36 B3 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001B335D0D700, 1080 bytes long.
Data: < > A4 EE 00 00 CD CD CD CD BC 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B335D10870, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:45:30 (57744): wrapper (7.9.26016): starting
21:45:30 (57744): 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) : {1486} normal block at 0x00000263D5DF5230, 8 bytes long.
Data: < c > 00 00 DA D5 63 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000263D5DF65C0, 1080 bytes long.
Data: < > B0 B1 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
23:06:35 (28772): wrapper (7.9.26016): starting
23:06:35 (28772): 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) : {1486} normal block at 0x00000202A4065A60, 8 bytes long.
Data: < m > 00 00 6D A4 02 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000202A4066530, 1080 bytes long.
Data: <h > 68 09 01 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
23:11:45 (37716): wrapper (7.9.26016): starting
23:11:45 (37716): 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
03:54:07 (37716): C:/Windows/system32/cmd.exe exited; CPU time 17422.265625
03:54:07 (37716): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 350469059 bytes.
Dumping objects ->
{1575} normal block at 0x000002CC5B2B4E00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x000002CC5B2B4BD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1553} normal block at 0x000002CC5B2B49A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1542} normal block at 0x000002CC5B2B4930, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x000002CC5B2B47E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1500} normal block at 0x000002CC5B29C0A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1489} normal block at 0x000002CC5B29E610, 85 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) : {1486} normal block at 0x000002CC5B2B5EC0, 8 bytes long.
Data: < %[ > 00 00 25 5B CC 02 00 00
{884} normal block at 0x000002CC5B2A0780, 85 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 0x000002CC5B2B5650, 8 bytes long.
Data: <`g+[ > 60 67 2B 5B CC 02 00 00
{295} normal block at 0x000002CC5B2A1880, 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 0x000002CC5B2B5880, 16 bytes long.
Data: <hf+[ > 68 66 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002CC5B2B6190, 16 bytes long.
Data: <@f+[ > 40 66 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002CC5B2B09D0, 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 0x000002CC5B2B56F0, 16 bytes long.
Data: < f+[ > 18 66 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002CC5B2B6140, 16 bytes long.
Data: < e+[ > F0 65 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002CC5B2B5600, 16 bytes long.
Data: < e+[ > C8 65 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002CC5B2B6000, 16 bytes long.
Data: < e+[ > A0 65 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002CC5B2B4E70, 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 0x000002CC5B2B5FB0, 16 bytes long.
Data: <X )[ > 58 F2 29 5B CC 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002CC5B2B1450, 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 0x000002CC5B2B5E20, 16 bytes long.
Data: <0 )[ > 30 F2 29 5B CC 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002CC5B2B53D0, 16 bytes long.
Data: < )[ > 08 F2 29 5B CC 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002CC5B2B5BF0, 16 bytes long.
Data: < )[ > E0 F1 29 5B CC 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002CC5B2B5DD0, 16 bytes long.
Data: < )[ > B8 F1 29 5B CC 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002CC5B2B5B50, 16 bytes long.
Data: < )[ > 90 F1 29 5B CC 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002CC5B2B60F0, 16 bytes long.
Data: <h )[ > 68 F1 29 5B CC 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002CC5B2B0910, 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 0x000002CC5B2B5CE0, 16 bytes long.
Data: <@ )[ > 40 F1 29 5B CC 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002CC5B29F140, 320 bytes long.
Data: < \+[ +[ > E0 5C 2B 5B CC 02 00 00 10 09 2B 5B CC 02 00 00
{274} normal block at 0x000002CC5B2B55B0, 16 bytes long.
Data: < e+[ > 80 65 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002CC5B2B5560, 16 bytes long.
Data: <Xe+[ > 58 65 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002CC5B2B0A90, 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 0x000002CC5B2B54C0, 16 bytes long.
Data: <0e+[ > 30 65 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002CC5B2B0CD0, 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 0x000002CC5B2B5470, 16 bytes long.
Data: <xd+[ > 78 64 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002CC5B2B5D30, 16 bytes long.
Data: <Pd+[ > 50 64 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002CC5B2B5D80, 16 bytes long.
Data: <(d+[ > 28 64 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002CC5B2B59C0, 16 bytes long.
Data: < d+[ > 00 64 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002CC5B2B58D0, 16 bytes long.
Data: < c+[ > D8 63 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002CC5B2B6280, 16 bytes long.
Data: < c+[ > B0 63 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002CC5B2B5E70, 16 bytes long.
Data: < J+[ > 80 4A 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002CC5B2B4A80, 40 bytes long.
Data: <p^+[ )[ > 70 5E 2B 5B CC 02 00 00 A0 C0 29 5B CC 02 00 00
{260} normal block at 0x000002CC5B2B5420, 16 bytes long.
Data: < c+[ > 90 63 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002CC5B2B5510, 16 bytes long.
Data: <hc+[ > 68 63 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002CC5B2B0C10, 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 0x000002CC5B2B5C90, 16 bytes long.
Data: <@c+[ > 40 63 2B 5B CC 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002CC5B2B6340, 992 bytes long.
Data: < \+[ +[ > 90 5C 2B 5B CC 02 00 00 10 0C 2B 5B CC 02 00 00
{92} normal block at 0x000002CC5B2B1690, 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 0x000002CC5B2AA6B0, 16 bytes long.
Data: < )[ > D0 D2 29 5B CC 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002CC5B29D2D0, 40 bytes long.
Data: < *[ +[ > B0 A6 2A 5B CC 02 00 00 90 16 2B 5B CC 02 00 00
{69} normal block at 0x000002CC5B2AAFC0, 16 bytes long.
Data: < 2! > 80 EA 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002CC5B2AB1F0, 16 bytes long.
Data: <@ 2! > 40 E9 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002CC5B2AAB10, 16 bytes long.
Data: < W/! > F8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002CC5B2AACA0, 16 bytes long.
Data: < W/! > D8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002CC5B2AAA70, 16 bytes long.
Data: <P /! > 50 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002CC5B2AA750, 16 bytes long.
Data: <0 /! > 30 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002CC5B2AA700, 16 bytes long.
Data: < /! > E0 02 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002CC5B2AABB0, 16 bytes long.
Data: < /! > 10 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002CC5B2AA9D0, 16 bytes long.
Data: <p /! > 70 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002CC5B2AAE80, 16 bytes long.
Data: < -! > 18 C0 2D 21 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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