Task 38602983
| Name | BACE_A36_A25_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND6411_0 |
| Workunit | 31557309 |
| Created | 10 Apr 2026, 10:09:43 UTC |
| Sent | 10 Apr 2026, 10:09:47 UTC |
| Report deadline | 15 Apr 2026, 10:09:47 UTC |
| Received | 11 Apr 2026, 7:43:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641350 |
| Run time | 5 hours 6 min 4 sec |
| CPU time | 5 hours 6 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,414.02 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 659.92 MB |
| Peak swap size | 5.29 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:37:15 (9852): wrapper (7.9.26016): starting
16:37:15 (9852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A25_0.pdb
QB_A36_A25_0.xml
QB_A36_A25.inpcrd
QB_A36_A25_input.yaml
QB_A36_A25.pdb
QB_A36_A25.prmtop
QB_A36_A25_sys.xml
run.bat
run.sh
16:37:16 (9852): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:37:16 (9852): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835153} normal block at 0x000001C9572DE360, 8 bytes long.
Data: < eW > 00 00 65 57 C9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001C958D6EB70, 1080 bytes long.
Data: <\K > 5C 4B 00 00 CD CD CD CD 94 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C9572D14B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:31:58 (13732): wrapper (7.9.26016): starting
17:31:58 (13732): 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) : {1497} normal block at 0x0000024F12DA6B80, 8 bytes long.
Data: < O > 00 00 D4 12 4F 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000024F12DA7510, 1080 bytes long.
Data: <@ > 40 1E 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
21:12:19 (15492): wrapper (7.9.26016): starting
21:12:19 (15492): 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) : {1497} normal block at 0x000001D294737080, 8 bytes long.
Data: < l > 00 00 6C 94 D2 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001D294737510, 1080 bytes long.
Data: < ' > AC 27 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
08:11:14 (12632): wrapper (7.9.26016): starting
08:11:14 (12632): 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
09:43:10 (12632): C:/Windows/system32/cmd.exe exited; CPU time 5534.453125
09:43:10 (12632): 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: 81964204 bytes.
Dumping objects ->
{1586} normal block at 0x0000020CEF8B5840, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1575} normal block at 0x0000020CEF8B5BC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x0000020CEF8B5610, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1553} normal block at 0x0000020CEF8B5B50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1542} normal block at 0x0000020CEF8B5760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1511} normal block at 0x0000020CEF89F8A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1500} normal block at 0x0000020CEF89D8D0, 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) : {1497} normal block at 0x0000020CEF8B6800, 8 bytes long.
Data: < > 00 00 D0 EF 0C 02 00 00
{891} normal block at 0x0000020CEF8A0920, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x0000020CEF8B6440, 8 bytes long.
Data: < t > B0 74 8B EF 0C 02 00 00
{298} normal block at 0x0000020CEF8A26F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000020CEF8B61C0, 16 bytes long.
Data: < s > B8 73 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020CEF8B63A0, 16 bytes long.
Data: < s > 90 73 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020CEF8B0730, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000020CEF8B6B70, 16 bytes long.
Data: <hs > 68 73 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020CEF8B6120, 16 bytes long.
Data: <@s > 40 73 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020CEF8B6B20, 16 bytes long.
Data: < s > 18 73 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020CEF8B63F0, 16 bytes long.
Data: < r > F0 72 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020CEF8B57D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000020CEF8B6350, 16 bytes long.
Data: < > 08 19 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020CEF8B06D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000020CEF8B67B0, 16 bytes long.
Data: < > E0 18 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020CEF8B6F30, 16 bytes long.
Data: < > B8 18 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020CEF8B6490, 16 bytes long.
Data: < > 90 18 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020CEF8B6940, 16 bytes long.
Data: <h > 68 18 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020CEF8B60D0, 16 bytes long.
Data: <@ > 40 18 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020CEF8B6FD0, 16 bytes long.
Data: < > 18 18 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020CEF8B03D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000020CEF8B6760, 16 bytes long.
Data: < > F0 17 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020CEF8B17F0, 320 bytes long.
Data: <`g > 60 67 8B EF 0C 02 00 00 D0 03 8B EF 0C 02 00 00
{277} normal block at 0x0000020CEF8B6AD0, 16 bytes long.
Data: < r > D0 72 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020CEF8B6990, 16 bytes long.
Data: < r > A8 72 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020CEF8B02B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000020CEF8B6DA0, 16 bytes long.
Data: < r > 80 72 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020CEF8AFD10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000020CEF8B64E0, 16 bytes long.
Data: < q > C8 71 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020CEF8B68F0, 16 bytes long.
Data: < q > A0 71 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020CEF8B6210, 16 bytes long.
Data: <xq > 78 71 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020CEF8B6260, 16 bytes long.
Data: <Pq > 50 71 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020CEF8B6580, 16 bytes long.
Data: <(q > 28 71 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020CEF8B6A30, 16 bytes long.
Data: < q > 00 71 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020CEF8B6530, 16 bytes long.
Data: < V > F0 56 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020CEF8B56F0, 40 bytes long.
Data: <0e > 30 65 8B EF 0C 02 00 00 A0 F8 89 EF 0C 02 00 00
{263} normal block at 0x0000020CEF8B6D50, 16 bytes long.
Data: < p > E0 70 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020CEF8B6670, 16 bytes long.
Data: < p > B8 70 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020CEF8B0010, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000020CEF8B6A80, 16 bytes long.
Data: < p > 90 70 8B EF 0C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020CEF8B7090, 992 bytes long.
Data: < j > 80 6A 8B EF 0C 02 00 00 10 00 8B EF 0C 02 00 00
{95} normal block at 0x0000020CEF8B0250, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000020CEF8AE1F0, 16 bytes long.
Data: <` > 60 D8 89 EF 0C 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000020CEF89D860, 40 bytes long.
Data: < P > F0 E1 8A EF 0C 02 00 00 50 02 8B EF 0C 02 00 00
{72} normal block at 0x0000020CEF8AE560, 16 bytes long.
Data: < 1 > 80 EA 31 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020CEF8AE3D0, 16 bytes long.
Data: <@ 1 > 40 E9 31 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020CEF8ADE80, 16 bytes long.
Data: < W. > F8 57 2E D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020CEF8AE010, 16 bytes long.
Data: < W. > D8 57 2E D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020CEF8AE100, 16 bytes long.
Data: <P . > 50 04 2E D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020CEF8AE060, 16 bytes long.
Data: <0 . > 30 04 2E D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020CEF8AD8E0, 16 bytes long.
Data: < . > E0 02 2E D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020CEF8ADFC0, 16 bytes long.
Data: < . > 10 04 2E D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020CEF8ADA20, 16 bytes long.
Data: <p . > 70 04 2E D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020CEF8AE6A0, 16 bytes long.
Data: < , > 18 C0 2C D7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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