Task 38639454
| Name | JNK1_RE_A02_A08_r0_4-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-3-6-RND9050_0 |
| Workunit | 31587017 |
| Created | 30 Apr 2026, 19:51:01 UTC |
| Sent | 30 Apr 2026, 19:51:06 UTC |
| Report deadline | 5 May 2026, 19:51:06 UTC |
| Received | 6 May 2026, 15:57:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 622646 |
| Run time | 17 hours 3 min 38 sec |
| CPU time | 9 hours 12 min 40 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,122.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 654.59 MB |
| Peak swap size | 8.27 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:52:10 (12056): wrapper (7.9.26016): starting
16:52:10 (12056): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
16:52:11 (12056): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:52:11 (12056): 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\14\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\14\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 0x000002860718FFC0, 8 bytes long.
Data: < b > 00 00 62 07 86 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000028608F36960, 1080 bytes long.
Data: < & > 84 26 00 00 CD CD CD CD 94 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000286071834D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:21:07 (14476): wrapper (7.9.26016): starting
13:21:07 (14476): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\14\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1744} normal block at 0x00000233A3FAA310, 8 bytes long.
Data: < 3 > 00 00 F7 A3 33 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000233A3FAB510, 1080 bytes long.
Data: < E > B4 45 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
11:55:33 (17552): wrapper (7.9.26016): starting
11:55:33 (17552): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\14\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1748} normal block at 0x00000149989AAE90, 8 bytes long.
Data: < I > 00 00 E4 98 49 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000149989AB910, 1080 bytes long.
Data: <p3 D > 70 33 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
14:47:23 (6980): wrapper (7.9.26016): starting
14:47:23 (6980): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\14\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1748} normal block at 0x000002D51ED19E10, 8 bytes long.
Data: < > 00 00 8B 20 D5 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000002D51ED1A890, 1080 bytes long.
Data: <l, \ > 6C 2C 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
Object dump complete.
08:35:01 (5936): wrapper (7.9.26016): starting
08:35:01 (5936): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\14\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1750} normal block at 0x000001D67A7EAD40, 8 bytes long.
Data: < z > 00 00 D1 7A D6 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001D67A7E9F10, 1080 bytes long.
Data: < U h > 1C 55 00 00 CD CD CD CD 68 01 00 00 00 00 00 00
Object dump complete.
09:40:32 (3656): wrapper (7.9.26016): starting
09:40:32 (3656): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\14\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
12:54:06 (3656): C:/Windows/system32/cmd.exe exited; CPU time 8568.031250
12:54:06 (3656): 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: 170879705 bytes.
Dumping objects ->
{1836} normal block at 0x000001D8DAF89DF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1825} normal block at 0x000001D8DAF89F40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1814} normal block at 0x000001D8DAF8A100, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1803} normal block at 0x000001D8DAF8A090, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1792} normal block at 0x000001D8DAF8A170, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1761} normal block at 0x000001D8DAF72650, 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) : {1748} normal block at 0x000001D8DAF8B220, 8 bytes long.
Data: < Q > 00 00 51 DB D8 01 00 00
{306} normal block at 0x000001D8DAF8B180, 8 bytes long.
Data: < > 90 B8 F8 DA D8 01 00 00
{297} normal block at 0x000001D8DAF75200, 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 0x000001D8DAF8A8C0, 16 bytes long.
Data: < > 98 B7 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D8DAF8A820, 16 bytes long.
Data: <p > 70 B7 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D8DAF83E20, 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 0x000001D8DAF8AE60, 16 bytes long.
Data: <H > 48 B7 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D8DAF8A870, 16 bytes long.
Data: < > 20 B7 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D8DAF8A7D0, 16 bytes long.
Data: < > F8 B6 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D8DAF8AC80, 16 bytes long.
Data: < > D0 B6 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D8DAF89D80, 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 0x000001D8DAF8A730, 16 bytes long.
Data: < > C8 18 F7 DA D8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D8DAF84600, 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 0x000001D8DAF8AA00, 16 bytes long.
Data: < > A0 18 F7 DA D8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D8DAF8B310, 16 bytes long.
Data: <x > 78 18 F7 DA D8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D8DAF8AB40, 16 bytes long.
Data: <P > 50 18 F7 DA D8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D8DAF8A910, 16 bytes long.
Data: <( > 28 18 F7 DA D8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D8DAF8AD70, 16 bytes long.
Data: < > 00 18 F7 DA D8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D8DAF8A9B0, 16 bytes long.
Data: < > D8 17 F7 DA D8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D8DAF83B20, 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 0x000001D8DAF8A6E0, 16 bytes long.
Data: < > B0 17 F7 DA D8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D8DAF717B0, 320 bytes long.
Data: < ; > E0 A6 F8 DA D8 01 00 00 20 3B F8 DA D8 01 00 00
{276} normal block at 0x000001D8DAF8A640, 16 bytes long.
Data: < > B0 B6 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D8DAF8ABE0, 16 bytes long.
Data: < > 88 B6 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D8DAF84540, 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 0x000001D8DAF8B040, 16 bytes long.
Data: <` > 60 B6 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D8DAF83D60, 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 0x000001D8DAF8B1D0, 16 bytes long.
Data: < > A8 B5 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D8DAF8A4B0, 16 bytes long.
Data: < > 80 B5 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D8DAF8AB90, 16 bytes long.
Data: <X > 58 B5 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D8DAF8B400, 16 bytes long.
Data: <0 > 30 B5 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D8DAF8AEB0, 16 bytes long.
Data: < > 08 B5 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D8DAF8AE10, 16 bytes long.
Data: < > E0 B4 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D8DAF8A5F0, 16 bytes long.
Data: < > 20 A0 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D8DAF8A020, 40 bytes long.
Data: < P& > F0 A5 F8 DA D8 01 00 00 50 26 F7 DA D8 01 00 00
{262} normal block at 0x000001D8DAF8A960, 16 bytes long.
Data: < > C0 B4 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D8DAF8ADC0, 16 bytes long.
Data: < > 98 B4 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D8DAF83CA0, 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 0x000001D8DAF8AA50, 16 bytes long.
Data: <p > 70 B4 F8 DA D8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D8DAF8B470, 992 bytes long.
Data: <P < > 50 AA F8 DA D8 01 00 00 A0 3C F8 DA D8 01 00 00
{94} normal block at 0x000001D8DAF845A0, 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 0x000001D8DAF7E3C0, 16 bytes long.
Data: < > B0 FD F7 DA D8 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001D8DAF7FDB0, 40 bytes long.
Data: < E > C0 E3 F7 DA D8 01 00 00 A0 45 F8 DA D8 01 00 00
{71} normal block at 0x000001D8DAF7E2D0, 16 bytes long.
Data: < y > 80 EA 91 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D8DAF7EB40, 16 bytes long.
Data: <@ y > 40 E9 91 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D8DAF7E9B0, 16 bytes long.
Data: < W y > F8 57 8E 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D8DAF7E000, 16 bytes long.
Data: < W y > D8 57 8E 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D8DAF7E230, 16 bytes long.
Data: <P y > 50 04 8E 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D8DAF7EB90, 16 bytes long.
Data: <0 y > 30 04 8E 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D8DAF7E1E0, 16 bytes long.
Data: < y > E0 02 8E 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D8DAF7E320, 16 bytes long.
Data: < y > 10 04 8E 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D8DAF7E960, 16 bytes long.
Data: <p y > 70 04 8E 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D8DAF7EA50, 16 bytes long.
Data: < y > 18 C0 8C 79 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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