Task 38609870
| Name | JNK1_A02_A07_r0_3-QUICO_ATM_OpenFF_JNK1-3-6-RND4646_0 |
| Workunit | 31562861 |
| Created | 15 Apr 2026, 3:44:17 UTC |
| Sent | 15 Apr 2026, 3:44:36 UTC |
| Report deadline | 20 Apr 2026, 3:44:36 UTC |
| Received | 15 Apr 2026, 19:05:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649517 |
| Run time | 6 hours 6 min 24 sec |
| CPU time | 5 hours 51 min 23 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,961.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 677.71 MB |
| Peak swap size | 9.83 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:58:36 (71488): wrapper (7.9.26016): starting
05:58:36 (71488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A07_0.pdb
QB_A02_A07_0.xml
QB_A02_A07.inpcrd
QB_A02_A07_input.yaml
QB_A02_A07.pdb
QB_A02_A07.prmtop
QB_A02_A07_sys.xml
run.bat
run.sh
05:58:37 (71488): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:58:37 (71488): 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) : {3835138} normal block at 0x0000018449A1CDA0, 8 bytes long.
Data: < I > 00 00 F1 49 84 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833984} normal block at 0x000001844B85A1A0, 1080 bytes long.
Data: <4 x > 34 E3 00 00 CD CD CD CD 78 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x0000018449A18690, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:26:24 (59668): wrapper (7.9.26016): starting
11:26:24 (59668): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x000002C1320D8900, 8 bytes long.
Data: < 2 > 00 00 03 32 C1 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000002C1320D8F70, 1080 bytes long.
Data: < & L > BC 26 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
11:34:26 (56368): wrapper (7.9.26016): starting
11:34:26 (56368): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x000001DA3EF284F0, 8 bytes long.
Data: < > > 00 00 EF 3E DA 01 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001DA3EF28F70, 1080 bytes long.
Data: < L > D0 20 01 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
13:42:39 (23176): wrapper (7.9.26016): starting
13:42:39 (23176): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x00000231E94387A0, 8 bytes long.
Data: < 1 > 00 00 9C E9 31 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x00000231E9438E60, 1080 bytes long.
Data: < k P > C4 6B 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
15:32:15 (50420): wrapper (7.9.26016): starting
15:32:15 (50420): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x000002280E7381F0, 8 bytes long.
Data: < o ( > 00 00 6F 0E 28 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000002280E738F90, 1080 bytes long.
Data: <` L > 60 BE 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
15:40:58 (41068): wrapper (7.9.26016): starting
15:40:58 (41068): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x000002D12FC580A0, 8 bytes long.
Data: < / > 00 00 BC 2F D1 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000002D12FC58C60, 1080 bytes long.
Data: < T > 1C C1 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
Object dump complete.
15:49:30 (9264): wrapper (7.9.26016): starting
15:49:30 (9264): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x0000020668CD7C10, 8 bytes long.
Data: < h > 00 00 C5 68 06 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x0000020668CD8C80, 1080 bytes long.
Data: < T > 1C 9C 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
Object dump complete.
17:32:11 (54668): wrapper (7.9.26016): starting
17:32:11 (54668): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x0000019944858650, 8 bytes long.
Data: < D > 00 00 D6 44 99 01 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x0000019944858F90, 1080 bytes long.
Data: < L > D8 18 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
18:01:16 (2632): wrapper (7.9.26016): starting
18:01:16 (2632): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
21:05:10 (2632): C:/Windows/system32/cmd.exe exited; CPU time 10630.875000
21:05:10 (2632): 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: 281055082 bytes.
Dumping objects ->
{1559} normal block at 0x000002092D095EF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1548} normal block at 0x000002092D095D30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1537} normal block at 0x000002092D095E10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1526} normal block at 0x000002092D096270, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x000002092D096190, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1484} normal block at 0x000002092D0813F0, 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) : {1471} normal block at 0x000002092D098650, 8 bytes long.
Data: < - > 00 00 06 2D 09 02 00 00
{318} normal block at 0x000002092D097DE0, 8 bytes long.
Data: < - > 90 8F 09 2D 09 02 00 00
{309} normal block at 0x000002092D0894E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{308} normal block at 0x000002092D0986F0, 16 bytes long.
Data: < - > 98 8E 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000002092D0980B0, 16 bytes long.
Data: <p - > 70 8E 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000002092D091610, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{305} normal block at 0x000002092D098060, 16 bytes long.
Data: <H - > 48 8E 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000002092D098560, 16 bytes long.
Data: < - > 20 8E 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000002092D097CF0, 16 bytes long.
Data: < - > F8 8D 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000002092D097E30, 16 bytes long.
Data: < - > D0 8D 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000002092D095F60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{300} normal block at 0x000002092D0988D0, 16 bytes long.
Data: < - > D8 07 08 2D 09 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002092D090EF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{298} normal block at 0x000002092D097BB0, 16 bytes long.
Data: < - > B0 07 08 2D 09 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002092D0984C0, 16 bytes long.
Data: < - > 88 07 08 2D 09 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002092D0989C0, 16 bytes long.
Data: <` - > 60 07 08 2D 09 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002092D097ED0, 16 bytes long.
Data: <8 - > 38 07 08 2D 09 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002092D097CA0, 16 bytes long.
Data: < - > 10 07 08 2D 09 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002092D097D90, 16 bytes long.
Data: < - > E8 06 08 2D 09 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002092D091310, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{290} normal block at 0x000002092D097C00, 16 bytes long.
Data: < - > C0 06 08 2D 09 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002092D0806C0, 320 bytes long.
Data: < | - - > 00 7C 09 2D 09 02 00 00 10 13 09 2D 09 02 00 00
{288} normal block at 0x000002092D097C50, 16 bytes long.
Data: < - > B0 8D 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002092D098240, 16 bytes long.
Data: < - > 88 8D 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002092D0912B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{285} normal block at 0x000002092D098380, 16 bytes long.
Data: <` - > 60 8D 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002092D0911F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{283} normal block at 0x000002092D097F70, 16 bytes long.
Data: < - > A8 8C 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002092D098970, 16 bytes long.
Data: < - > 80 8C 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002092D098920, 16 bytes long.
Data: <X - > 58 8C 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002092D098330, 16 bytes long.
Data: <0 - > 30 8C 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002092D0987E0, 16 bytes long.
Data: < - > 08 8C 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002092D0986A0, 16 bytes long.
Data: < - > E0 8B 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002092D098B00, 16 bytes long.
Data: < ] - > A0 5D 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002092D095DA0, 40 bytes long.
Data: < - - > 00 8B 09 2D 09 02 00 00 F0 13 08 2D 09 02 00 00
{274} normal block at 0x000002092D098A60, 16 bytes long.
Data: < - > C0 8B 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002092D098600, 16 bytes long.
Data: < - > 98 8B 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002092D0910D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{271} normal block at 0x000002092D098740, 16 bytes long.
Data: <p - > 70 8B 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002092D098B70, 992 bytes long.
Data: <@ - - > 40 87 09 2D 09 02 00 00 D0 10 09 2D 09 02 00 00
{106} normal block at 0x000002092D0916D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{105} normal block at 0x000002092D08D160, 16 bytes long.
Data: < ^ - > 80 5E 09 2D 09 02 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x000002092D095E80, 40 bytes long.
Data: <` - - > 60 D1 08 2D 09 02 00 00 D0 16 09 2D 09 02 00 00
{83} normal block at 0x000002092D08CD50, 16 bytes long.
Data: < i > 80 EA F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000002092D08CC10, 16 bytes long.
Data: <@ i > 40 E9 F2 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000002092D08CC60, 16 bytes long.
Data: < W i > F8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000002092D08CB70, 16 bytes long.
Data: < W i > D8 57 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000002092D08CFD0, 16 bytes long.
Data: <P i > 50 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000002092D08CB20, 16 bytes long.
Data: <0 i > 30 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000002092D08CF80, 16 bytes long.
Data: < i > E0 02 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000002092D08CBC0, 16 bytes long.
Data: < i > 10 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002092D08CF30, 16 bytes long.
Data: <p i > 70 04 EF 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002092D08D200, 16 bytes long.
Data: < i > 18 C0 ED 69 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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