Task 38641886
| Name | JNK1_RE_A18_A14_r0_5-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-4-6-RND3487_0 |
| Workunit | 31588963 |
| Created | 3 May 2026, 12:53:36 UTC |
| Sent | 3 May 2026, 12:53:41 UTC |
| Report deadline | 8 May 2026, 12:53:41 UTC |
| Received | 8 May 2026, 21:19:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648551 |
| Run time | 11 hours 13 min 42 sec |
| CPU time | 10 hours 41 min 38 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 22,678.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 655.68 MB |
| Peak swap size | 3.88 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:12:25 (11112): wrapper (7.9.26016): starting
15:12:25 (11112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A14_0.pdb
QB_A18_A14_0.xml
QB_A18_A14.inpcrd
QB_A18_A14_input.yaml
QB_A18_A14.pdb
QB_A18_A14.prmtop
QB_A18_A14_sys.xml
run.bat
run.sh
15:12:31 (11112): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:12:31 (11112): 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) : {3835106} normal block at 0x0000018283F56F60, 8 bytes long.
Data: < > 00 00 F2 83 82 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x0000018285AC2B80, 1080 bytes long.
Data: < , > 10 2C 00 00 CD CD CD CD 98 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000018283F621D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:55:44 (1508): wrapper (7.9.26016): starting
17:55:44 (1508): 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) : {1457} normal block at 0x0000029C918D30D0, 8 bytes long.
Data: < > 00 00 89 91 9C 02 00 00
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x0000029C918D37E0, 1080 bytes long.
Data: < & H > DC 26 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
18:05:55 (9856): wrapper (7.9.26016): starting
18:05:56 (9856): 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) : {1457} normal block at 0x000002633D7347D0, 8 bytes long.
Data: < n=c > 00 00 6E 3D 63 02 00 00
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x000002633D734EB0, 1080 bytes long.
Data: < , > C4 0F 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00
Object dump complete.
20:50:53 (12944): wrapper (7.9.26016): starting
20:50:53 (12944): 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) : {1457} normal block at 0x00000235F7B92A90, 8 bytes long.
Data: < 5 > 00 00 B5 F7 35 02 00 00
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x00000235F7B937E0, 1080 bytes long.
Data: < ( > DC 0F 00 00 CD CD CD CD 28 01 00 00 00 00 00 00
Object dump complete.
07:28:51 (6616): wrapper (7.9.26016): starting
07:28:51 (6616): 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
10:21:49 (6616): C:/Windows/system32/cmd.exe exited; CPU time 9712.546875
10:21:49 (6616): 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: 89573512 bytes.
Dumping objects ->
{1545} normal block at 0x0000024AD86FCB00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x0000024AD86FCC50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1523} normal block at 0x0000024AD86FC710, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1512} normal block at 0x0000024AD86FCB70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1501} normal block at 0x0000024AD86FC860, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1470} normal block at 0x0000024AD86EB380, 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) : {1457} normal block at 0x0000024AD8702EE0, 8 bytes long.
Data: < m J > 00 00 6D D8 4A 02 00 00
{300} normal block at 0x0000024AD8703200, 8 bytes long.
Data: < 7p J > D0 37 70 D8 4A 02 00 00
{291} normal block at 0x0000024AD86E60C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000024AD87031B0, 16 bytes long.
Data: < 6p J > D8 36 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024AD8703160, 16 bytes long.
Data: < 6p J > B0 36 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024AD86FB1F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000024AD8703070, 16 bytes long.
Data: < 6p J > 88 36 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024AD87024E0, 16 bytes long.
Data: <`6p J > 60 36 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024AD8702AD0, 16 bytes long.
Data: <86p J > 38 36 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024AD87030C0, 16 bytes long.
Data: < 6p J > 10 36 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024AD86FC630, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000024AD8702DF0, 16 bytes long.
Data: <X`n J > 58 60 6E D8 4A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024AD86FA7D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000024AD8702440, 16 bytes long.
Data: <0`n J > 30 60 6E D8 4A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024AD8702A30, 16 bytes long.
Data: < `n J > 08 60 6E D8 4A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024AD87029E0, 16 bytes long.
Data: < _n J > E0 5F 6E D8 4A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024AD8703110, 16 bytes long.
Data: < _n J > B8 5F 6E D8 4A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024AD8702850, 16 bytes long.
Data: < _n J > 90 5F 6E D8 4A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024AD8702DA0, 16 bytes long.
Data: <h_n J > 68 5F 6E D8 4A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024AD86FAA10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000024AD8702D50, 16 bytes long.
Data: <@_n J > 40 5F 6E D8 4A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024AD86E5F40, 320 bytes long.
Data: <P-p J o J > 50 2D 70 D8 4A 02 00 00 10 AA 6F D8 4A 02 00 00
{270} normal block at 0x0000024AD87023F0, 16 bytes long.
Data: < 5p J > F0 35 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024AD8702990, 16 bytes long.
Data: < 5p J > C8 35 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024AD86FB490, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000024AD8702A80, 16 bytes long.
Data: < 5p J > A0 35 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024AD86FAB90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000024AD8702D00, 16 bytes long.
Data: < 4p J > E8 34 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024AD8702E40, 16 bytes long.
Data: < 4p J > C0 34 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024AD8703020, 16 bytes long.
Data: < 4p J > 98 34 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024AD8702B20, 16 bytes long.
Data: <p4p J > 70 34 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000024AD8703340, 16 bytes long.
Data: <H4p J > 48 34 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024AD87027B0, 16 bytes long.
Data: < 4p J > 20 34 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000024AD8702F80, 16 bytes long.
Data: < o J > A0 C6 6F D8 4A 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000024AD86FC6A0, 40 bytes long.
Data: < /p J n J > 80 2F 70 D8 4A 02 00 00 80 B3 6E D8 4A 02 00 00
{256} normal block at 0x0000024AD8702CB0, 16 bytes long.
Data: < 4p J > 00 34 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000024AD8702F30, 16 bytes long.
Data: < 3p J > D8 33 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000024AD86FAC50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000024AD8702760, 16 bytes long.
Data: < 3p J > B0 33 70 D8 4A 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000024AD87033B0, 992 bytes long.
Data: <`'p J P o J > 60 27 70 D8 4A 02 00 00 50 AC 6F D8 4A 02 00 00
{88} normal block at 0x0000024AD86FA830, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000024AD86F6830, 16 bytes long.
Data: < o J > D0 C8 6F D8 4A 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000024AD86FC8D0, 40 bytes long.
Data: <0ho J 0 o J > 30 68 6F D8 4A 02 00 00 30 A8 6F D8 4A 02 00 00
{65} normal block at 0x0000024AD86F66A0, 16 bytes long.
Data: < b > 80 EA E8 62 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024AD86F6060, 16 bytes long.
Data: <@ b > 40 E9 E8 62 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024AD86F67E0, 16 bytes long.
Data: < W b > F8 57 E5 62 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024AD86F5980, 16 bytes long.
Data: < W b > D8 57 E5 62 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024AD86F6150, 16 bytes long.
Data: <P b > 50 04 E5 62 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000024AD86F5C00, 16 bytes long.
Data: <0 b > 30 04 E5 62 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000024AD86F5FC0, 16 bytes long.
Data: < b > E0 02 E5 62 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000024AD86F6290, 16 bytes long.
Data: < b > 10 04 E5 62 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000024AD86F6330, 16 bytes long.
Data: <p b > 70 04 E5 62 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000024AD86F6010, 16 bytes long.
Data: < b > 18 C0 E3 62 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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