Task 38607853
| Name | MCL1_A24_A32_r0_2-QUICO_ATM_OpenFF_MCL1-1-6-RND4838_0 |
| Workunit | 31561286 |
| Created | 14 Apr 2026, 14:14:31 UTC |
| Sent | 14 Apr 2026, 14:14:41 UTC |
| Report deadline | 19 Apr 2026, 14:14:41 UTC |
| Received | 15 Apr 2026, 14:03:00 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649478 |
| Run time | 3 hours 17 min 21 sec |
| CPU time | 3 hours 17 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,642.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 467.00 MB |
| Peak swap size | 9.55 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:37:44 (48024): wrapper (7.9.26016): starting
07:37:44 (48024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
07:37:45 (48024): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:37:45 (48024): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835117} normal block at 0x0000024EDA0CDDD0, 8 bytes long.
Data: < K N > 00 00 4B DA 4E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x0000024EDA0BDA70, 1080 bytes long.
Data: < > 84 8C 00 00 CD CD CD CD 00 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000024EDA0C10A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:04:01 (36940): wrapper (7.9.26016): starting
08:04:01 (36940): 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: 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) : {1459} normal block at 0x0000026932F977F0, 8 bytes long.
Data: < L3i > 00 00 4C 33 69 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000026932F98900, 1080 bytes long.
Data: < > 88 C0 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
08:33:04 (50952): wrapper (7.9.26016): starting
08:33:04 (50952): 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) : {1459} normal block at 0x00000281725A6510, 8 bytes long.
Data: < r > 00 00 B5 72 81 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000281725A7080, 1080 bytes long.
Data: <L > 4C AC 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
03:00:00 (1884): wrapper (7.9.26016): starting
03:00:00 (1884): 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) : {1459} normal block at 0x00000236F9F368B0, 8 bytes long.
Data: < @ 6 > 00 00 40 FA 36 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000236F9F37060, 1080 bytes long.
Data: < > 14 C2 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
04:48:51 (43232): wrapper (7.9.26016): starting
04:48:51 (43232): 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) : {1459} normal block at 0x0000028E7DEF6BA0, 8 bytes long.
Data: < .~ > 00 00 2E 7E 8E 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000028E7DEF7080, 1080 bytes long.
Data: < [ > 80 5B 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
06:15:07 (52188): wrapper (7.9.26016): starting
06:15:07 (52188): 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
07:02:32 (52188): C:/Windows/system32/cmd.exe exited; CPU time 2912.593750
07:02:32 (52188): 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: 64700844 bytes.
Dumping objects ->
{1547} normal block at 0x0000020CB27B5340, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1536} normal block at 0x0000020CB27B5500, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1525} normal block at 0x0000020CB27B56C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1514} normal block at 0x0000020CB27B5730, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1503} normal block at 0x0000020CB27B5650, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1472} normal block at 0x0000020CB279D5D0, 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) : {1459} normal block at 0x0000020CB27B6390, 8 bytes long.
Data: < t > 00 00 74 B2 0C 02 00 00
{309} normal block at 0x0000020CB27B66B0, 8 bytes long.
Data: < p{ > 90 70 7B B2 0C 02 00 00
{300} normal block at 0x0000020CB27A2AB0, 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 0x0000020CB27B6930, 16 bytes long.
Data: < o{ > 98 6F 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020CB27B6BB0, 16 bytes long.
Data: <po{ > 70 6F 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000020CB27AFBC0, 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 0x0000020CB27B6A70, 16 bytes long.
Data: <Ho{ > 48 6F 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020CB27B6A20, 16 bytes long.
Data: < o{ > 20 6F 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020CB27B6520, 16 bytes long.
Data: < n{ > F8 6E 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020CB27B62A0, 16 bytes long.
Data: < n{ > D0 6E 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020CB27B55E0, 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 0x0000020CB27B5F80, 16 bytes long.
Data: < { > 98 12 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020CB27B0100, 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 0x0000020CB27B64D0, 16 bytes long.
Data: <p { > 70 12 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020CB27B6610, 16 bytes long.
Data: <H { > 48 12 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020CB27B6070, 16 bytes long.
Data: < { > 20 12 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020CB27B6430, 16 bytes long.
Data: < { > F8 11 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020CB27B6340, 16 bytes long.
Data: < { > D0 11 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020CB27B6020, 16 bytes long.
Data: < { > A8 11 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020CB27B0760, 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 0x0000020CB27B68E0, 16 bytes long.
Data: < { > 80 11 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020CB27B1180, 320 bytes long.
Data: < h{ ` { > E0 68 7B B2 0C 02 00 00 60 07 7B B2 0C 02 00 00
{279} normal block at 0x0000020CB27B63E0, 16 bytes long.
Data: < n{ > B0 6E 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020CB27B6890, 16 bytes long.
Data: < n{ > 88 6E 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020CB27AFC80, 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 0x0000020CB27B6B60, 16 bytes long.
Data: <`n{ > 60 6E 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020CB27B03A0, 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 0x0000020CB27B6110, 16 bytes long.
Data: < m{ > A8 6D 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020CB27B69D0, 16 bytes long.
Data: < m{ > 80 6D 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020CB27B6840, 16 bytes long.
Data: <Xm{ > 58 6D 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020CB27B5CB0, 16 bytes long.
Data: <0m{ > 30 6D 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020CB27B6660, 16 bytes long.
Data: < m{ > 08 6D 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020CB27B5DA0, 16 bytes long.
Data: < l{ > E0 6C 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020CB27B6480, 16 bytes long.
Data: < T{ > 20 54 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020CB27B5420, 40 bytes long.
Data: < d{ y > 80 64 7B B2 0C 02 00 00 D0 D5 79 B2 0C 02 00 00
{265} normal block at 0x0000020CB27B5F30, 16 bytes long.
Data: < l{ > C0 6C 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020CB27B6980, 16 bytes long.
Data: < l{ > 98 6C 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020CB27B05E0, 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 0x0000020CB27B6AC0, 16 bytes long.
Data: <pl{ > 70 6C 7B B2 0C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020CB27B6C70, 992 bytes long.
Data: < j{ { > C0 6A 7B B2 0C 02 00 00 E0 05 7B B2 0C 02 00 00
{97} normal block at 0x0000020CB27AFA40, 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 0x0000020CB27ADA20, 16 bytes long.
Data: < y > D0 E2 79 B2 0C 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000020CB279E2D0, 40 bytes long.
Data: < z @ z > 20 DA 7A B2 0C 02 00 00 40 FA 7A B2 0C 02 00 00
{74} normal block at 0x0000020CB27ADBB0, 16 bytes long.
Data: < > 80 EA 87 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000020CB27ADE80, 16 bytes long.
Data: <@ > 40 E9 87 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000020CB27AE1F0, 16 bytes long.
Data: < W > F8 57 84 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020CB27AE3D0, 16 bytes long.
Data: < W > D8 57 84 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020CB27AD5C0, 16 bytes long.
Data: <P > 50 04 84 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020CB27AE100, 16 bytes long.
Data: <0 > 30 04 84 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020CB27AE380, 16 bytes long.
Data: < > E0 02 84 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020CB27AD8E0, 16 bytes long.
Data: < > 10 04 84 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020CB27AE330, 16 bytes long.
Data: <p > 70 04 84 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020CB27AE290, 16 bytes long.
Data: < > 18 C0 82 BD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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