Task 38596714
| Name | JNK1_A10_A07_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1-0-6-RND5364_0 |
| Workunit | 31552653 |
| Created | 8 Apr 2026, 7:32:57 UTC |
| Sent | 8 Apr 2026, 7:46:27 UTC |
| Report deadline | 13 Apr 2026, 7:46:27 UTC |
| Received | 9 Apr 2026, 2:12:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 597315 |
| Run time | 4 hours 8 min 15 sec |
| CPU time | 4 hours 0 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,415.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 696.48 MB |
| Peak swap size | 5.35 GB |
| Peak disk usage | 3.47 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:32:28 (14836): wrapper (7.9.26016): starting
07:32:28 (14836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A07_0.pdb
QB_A10_A07_0.xml
QB_A10_A07.inpcrd
QB_A10_A07_input.yaml
QB_A10_A07.pdb
QB_A10_A07.prmtop
QB_A10_A07_sys.xml
run.bat
run.sh
07:32:29 (14836): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:32:29 (14836): 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) : {3835208} normal block at 0x000001C3D2ADE1A0, 8 bytes long.
Data: < > 00 00 F1 D2 C3 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001C3D469EB70, 1080 bytes long.
Data: < , > 10 1E 00 00 CD CD CD CD 2C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C3D2AD13A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:00:00 (13756): wrapper (7.9.26016): starting
18:00:00 (13756): 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
22:09:13 (13756): C:/Windows/system32/cmd.exe exited; CPU time 14419.656250
22:09:13 (13756): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 212536302 bytes.
Dumping objects ->
{1642} normal block at 0x0000026581CD5010, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1631} normal block at 0x0000026581CD4D70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1620} normal block at 0x0000026581CD50F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1609} normal block at 0x0000026581CD51D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1598} normal block at 0x0000026581CD4F30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1567} normal block at 0x0000026581CD0BA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1556} normal block at 0x0000026581CBE760, 102 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) : {1553} normal block at 0x0000026581CD5FD0, 8 bytes long.
Data: < e > 00 00 17 82 65 02 00 00
{923} normal block at 0x0000026581CC0770, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x0000026581CD6250, 8 bytes long.
Data: < k e > 90 6B CD 81 65 02 00 00
{297} normal block at 0x0000026581CC1E50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000026581CD6390, 16 bytes long.
Data: < j e > 98 6A CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026581CD6200, 16 bytes long.
Data: <pj e > 70 6A CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026581CD19C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000026581CD5A30, 16 bytes long.
Data: <Hj e > 48 6A CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026581CD6160, 16 bytes long.
Data: < j e > 20 6A CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026581CD64D0, 16 bytes long.
Data: < i e > F8 69 CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026581CD6110, 16 bytes long.
Data: < i e > D0 69 CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026581CD52B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000026581CD5B20, 16 bytes long.
Data: < e > A8 F3 CB 81 65 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026581CD1A80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000026581CD58A0, 16 bytes long.
Data: < e > 80 F3 CB 81 65 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026581CD63E0, 16 bytes long.
Data: <X e > 58 F3 CB 81 65 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026581CD57B0, 16 bytes long.
Data: <0 e > 30 F3 CB 81 65 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026581CD5EE0, 16 bytes long.
Data: < e > 08 F3 CB 81 65 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026581CD60C0, 16 bytes long.
Data: < e > E0 F2 CB 81 65 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026581CD5E90, 16 bytes long.
Data: < e > B8 F2 CB 81 65 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026581CD0EE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000026581CD6700, 16 bytes long.
Data: < e > 90 F2 CB 81 65 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026581CBF290, 320 bytes long.
Data: < g e e > 00 67 CD 81 65 02 00 00 E0 0E CD 81 65 02 00 00
{276} normal block at 0x0000026581CD59E0, 16 bytes long.
Data: < i e > B0 69 CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026581CD5E40, 16 bytes long.
Data: < i e > 88 69 CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026581CD11E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000026581CD5DF0, 16 bytes long.
Data: <`i e > 60 69 CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026581CD13C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000026581CD5F80, 16 bytes long.
Data: < h e > A8 68 CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026581CD61B0, 16 bytes long.
Data: < h e > 80 68 CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026581CD6020, 16 bytes long.
Data: <Xh e > 58 68 CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026581CD5DA0, 16 bytes long.
Data: <0h e > 30 68 CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026581CD5F30, 16 bytes long.
Data: < h e > 08 68 CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026581CD5990, 16 bytes long.
Data: < g e > E0 67 CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026581CD5850, 16 bytes long.
Data: <`Q e > 60 51 CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026581CD5160, 40 bytes long.
Data: <PX e e > 50 58 CD 81 65 02 00 00 A0 0B CD 81 65 02 00 00
{262} normal block at 0x0000026581CD6070, 16 bytes long.
Data: < g e > C0 67 CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026581CD6340, 16 bytes long.
Data: < g e > 98 67 CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026581CD1240, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000026581CD6480, 16 bytes long.
Data: <pg e > 70 67 CD 81 65 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026581CD6770, 992 bytes long.
Data: < d e @ e > 80 64 CD 81 65 02 00 00 40 12 CD 81 65 02 00 00
{94} normal block at 0x0000026581CD1660, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000026581CCD9C0, 16 bytes long.
Data: <` e > 60 C2 CB 81 65 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000026581CBC260, 40 bytes long.
Data: < e ` e > C0 D9 CC 81 65 02 00 00 60 16 CD 81 65 02 00 00
{71} normal block at 0x0000026581CCD6A0, 16 bytes long.
Data: < 7Q > 80 EA 37 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026581CCDA10, 16 bytes long.
Data: <@ 7Q > 40 E9 37 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026581CCE000, 16 bytes long.
Data: < W4Q > F8 57 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026581CCD560, 16 bytes long.
Data: < W4Q > D8 57 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026581CCDE70, 16 bytes long.
Data: <P 4Q > 50 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026581CCD650, 16 bytes long.
Data: <0 4Q > 30 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026581CCDE20, 16 bytes long.
Data: < 4Q > E0 02 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026581CCDD30, 16 bytes long.
Data: < 4Q > 10 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026581CCDFB0, 16 bytes long.
Data: <p 4Q > 70 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026581CCD330, 16 bytes long.
Data: < 2Q > 18 C0 32 51 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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