Task 38601186
| Name | JNK1_A18_A21_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1-3-6-RND4707_0 |
| Workunit | 31555804 |
| Created | 9 Apr 2026, 11:21:05 UTC |
| Sent | 9 Apr 2026, 11:21:16 UTC |
| Report deadline | 14 Apr 2026, 11:21:16 UTC |
| Received | 11 Apr 2026, 5:28:10 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 410651 |
| Run time | 15 hours 35 min 45 sec |
| CPU time | 13 hours 51 min 3 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,933.36 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 609.80 MB |
| Peak swap size | 2.92 GB |
| Peak disk usage | 3.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:58:29 (11556): wrapper (7.9.26016): starting
20:58:29 (11556): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A21_0.pdb
QB_A18_A21_0.xml
QB_A18_A21.inpcrd
QB_A18_A21_input.yaml
QB_A18_A21.pdb
QB_A18_A21.prmtop
QB_A18_A21_sys.xml
run.bat
run.sh
20:58:33 (11556): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:58:33 (11556): 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:\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 'E:\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) : {3835210} normal block at 0x0000024347C37EF0, 8 bytes long.
Data: < PIC > 00 00 50 49 43 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834068} normal block at 0x0000024349B05B50, 1080 bytes long.
Data: < I > F8 49 00 00 CD CD CD CD E8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000024347C46E20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:19:00 (6852): wrapper (7.9.26016): starting
08:19:00 (6852): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ E:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1450} normal block at 0x0000025DD8B46060, 8 bytes long.
Data: < @ ] > 00 00 40 DA 5D 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000025DD8B46EC0, 1080 bytes long.
Data: < U T > E8 55 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
Object dump complete.
11:25:40 (20860): wrapper (7.9.26016): starting
11:25:40 (20860): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ E:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1450} normal block at 0x0000026891C75A60, 8 bytes long.
Data: < g h > 00 00 67 93 68 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000026891C760A0, 1080 bytes long.
Data: < ] L > E8 5D 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
10:39:05 (11748): wrapper (7.9.26016): starting
10:39:05 (11748): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ E:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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
14:27:33 (11748): C:/Windows/system32/cmd.exe exited; CPU time 12640.765625
14:27:33 (11748): 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: 205866634 bytes.
Dumping objects ->
{1538} normal block at 0x0000012560E9D350, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1527} normal block at 0x0000012560E9D5F0, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1516} normal block at 0x0000012560E9D2E0, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{1505} normal block at 0x0000012560E9D270, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1494} normal block at 0x0000012560E9D740, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{1463} normal block at 0x0000012560E868E0, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1450} normal block at 0x0000012560EA6160, 8 bytes long.
Data: < `% > 00 00 E2 60 25 01 00 00
{309} normal block at 0x0000012560EA6660, 8 bytes long.
Data: < V `% > A0 56 EA 60 25 01 00 00
{300} normal block at 0x0000012560E8CD10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000012560EA5FD0, 16 bytes long.
Data: < q `% > 98 71 EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000012560EA5E90, 16 bytes long.
Data: <pq `% > 70 71 EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000012560E9D040, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000012560EA64D0, 16 bytes long.
Data: <Hq `% > 48 71 EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000012560EA6480, 16 bytes long.
Data: < q `% > 20 71 EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000012560EA6C50, 16 bytes long.
Data: < p `% > F8 70 EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000012560EA6610, 16 bytes long.
Data: < p `% > D0 70 EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000012560E9D3C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000012560EA5DF0, 16 bytes long.
Data: < `% > A8 E8 E9 60 25 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000012560E9CAA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000012560EA65C0, 16 bytes long.
Data: < `% > 80 E8 E9 60 25 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000012560EA66B0, 16 bytes long.
Data: <X `% > 58 E8 E9 60 25 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000012560EA6B60, 16 bytes long.
Data: <0 `% > 30 E8 E9 60 25 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000012560EA63E0, 16 bytes long.
Data: < `% > 08 E8 E9 60 25 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000012560EA5E40, 16 bytes long.
Data: < `% > E0 E7 E9 60 25 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000012560EA6B10, 16 bytes long.
Data: < `% > B8 E7 E9 60 25 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000012560E9CF20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000012560EA6570, 16 bytes long.
Data: < `% > 90 E7 E9 60 25 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000012560E9E790, 320 bytes long.
Data: <pe `% `% > 70 65 EA 60 25 01 00 00 20 CF E9 60 25 01 00 00
{279} normal block at 0x0000012560EA6840, 16 bytes long.
Data: < p `% > B0 70 EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000012560EA6AC0, 16 bytes long.
Data: < p `% > 88 70 EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000012560E9CC80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000012560EA68E0, 16 bytes long.
Data: <`p `% > 60 70 EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000012560E9C2C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000012560EA61B0, 16 bytes long.
Data: < o `% > A8 6F EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000012560EA5F80, 16 bytes long.
Data: < o `% > 80 6F EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000012560EA5DA0, 16 bytes long.
Data: <Xo `% > 58 6F EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000012560EA6890, 16 bytes long.
Data: <0o `% > 30 6F EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000012560EA6980, 16 bytes long.
Data: < o `% > 08 6F EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000012560EA6200, 16 bytes long.
Data: < n `% > E0 6E EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000012560EA5D50, 16 bytes long.
Data: < `% > A0 D4 E9 60 25 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000012560E9D4A0, 40 bytes long.
Data: <P] `% h `% > 50 5D EA 60 25 01 00 00 E0 68 E8 60 25 01 00 00
{265} normal block at 0x0000012560EA6C00, 16 bytes long.
Data: < n `% > C0 6E EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000012560EA6BB0, 16 bytes long.
Data: < n `% > 98 6E EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000012560E9C980, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000012560EA67F0, 16 bytes long.
Data: <pn `% > 70 6E EA 60 25 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000012560EA6E70, 992 bytes long.
Data: < g `% `% > F0 67 EA 60 25 01 00 00 80 C9 E9 60 25 01 00 00
{97} normal block at 0x0000012560E9C6E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000012560E983D0, 16 bytes long.
Data: < `% > 20 D8 E9 60 25 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000012560E9D820, 40 bytes long.
Data: < `% `% > D0 83 E9 60 25 01 00 00 E0 C6 E9 60 25 01 00 00
{72} normal block at 0x0000012560E97BB0, 16 bytes long.
Data: < ;X > 80 EA 3B 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000012560E97890, 16 bytes long.
Data: <@ ;X > 40 E9 3B 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000012560E97C50, 16 bytes long.
Data: < W8X > F8 57 38 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000012560E98330, 16 bytes long.
Data: < W8X > D8 57 38 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000012560E976B0, 16 bytes long.
Data: <P 8X > 50 04 38 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000012560E98060, 16 bytes long.
Data: <0 8X > 30 04 38 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000012560E97660, 16 bytes long.
Data: < 8X > E0 02 38 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000012560E98100, 16 bytes long.
Data: < 8X > 10 04 38 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000012560E97B60, 16 bytes long.
Data: <p 8X > 70 04 38 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000012560E979D0, 16 bytes long.
Data: < 6X > 18 C0 36 58 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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