Task 38636615
| Name | MCL1_RE_A41_A12_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-5-6-RND7596_0 |
| Workunit | 31584836 |
| Created | 29 Apr 2026, 8:08:47 UTC |
| Sent | 29 Apr 2026, 8:08:49 UTC |
| Report deadline | 4 May 2026, 8:08:49 UTC |
| Received | 6 May 2026, 14:00:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644117 |
| Run time | 8 hours 44 min 50 sec |
| CPU time | 8 hours 36 min 29 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 3,039.80 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 493.11 MB |
| Peak swap size | 8.01 GB |
| Peak disk usage | 2.93 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:03:58 (22744): wrapper (7.9.26016): starting
06:03:58 (22744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A12_0.pdb
QB_A41_A12_0.xml
QB_A41_A12.inpcrd
QB_A41_A12_input.yaml
QB_A41_A12.pdb
QB_A41_A12.prmtop
QB_A41_A12_sys.xml
run.bat
run.sh
06:03:59 (22744): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:03:59 (22744): 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\1\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\1\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.
16:19:36 (4692): wrapper (7.9.26016): starting
16:19:36 (4692): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1764} normal block at 0x000001CDA4F05CD0, 8 bytes long.
Data: < [ > 00 00 5B A5 CD 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001CDA4F06890, 1080 bytes long.
Data: < 1 > AC 31 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
16:25:12 (18204): wrapper (7.9.26016): starting
16:25:12 (18204): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1764} normal block at 0x000001D844035640, 8 bytes long.
Data: < C > 00 00 FA 43 D8 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001D844036890, 1080 bytes long.
Data: <0* > 30 2A 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
16:30:23 (13940): wrapper (7.9.26016): starting
16:30:23 (13940): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1764} normal block at 0x0000019A74EE5A00, 8 bytes long.
Data: < Nu > 00 00 4E 75 9A 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000019A74EE6890, 1080 bytes long.
Data: <<9 > 3C 39 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
16:36:52 (6952): wrapper (7.9.26016): starting
16:36:52 (6952): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1764} normal block at 0x000001DDA1AF5D70, 8 bytes long.
Data: < > 00 00 0A A2 DD 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001DDA1AF6890, 1080 bytes long.
Data: <(, > 28 2C 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
16:42:03 (6992): wrapper (7.9.26016): starting
16:42:03 (6992): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1764} normal block at 0x000002550C3F5500, 8 bytes long.
Data: < U > 00 00 8A 0C 55 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002550C3F6890, 1080 bytes long.
Data: <<7 > 3C 37 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
16:55:05 (12468): wrapper (7.9.26016): starting
16:55:05 (12468): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1764} normal block at 0x0000014A18835CD0, 8 bytes long.
Data: < { J > 00 00 7B 18 4A 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000014A18836890, 1080 bytes long.
Data: < F > A4 46 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
21:00:00 (10816): wrapper (7.9.26016): starting
21:00:00 (10816): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1764} normal block at 0x0000028133325750, 8 bytes long.
Data: < 3 > 00 00 8A 33 81 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000028133326860, 1080 bytes long.
Data: < a > F8 61 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
22:37:41 (4736): wrapper (7.9.26016): starting
22:37:41 (4736): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1764} normal block at 0x0000021C0DC65D70, 8 bytes long.
Data: < > 00 00 BF 0D 1C 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000021C0DC66890, 1080 bytes long.
Data: <\n > 5C 6E 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
22:59:05 (15500): wrapper (7.9.26016): starting
22:59:05 (15500): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1764} normal block at 0x000001A6305557D0, 8 bytes long.
Data: < Q0 > 00 00 51 30 A6 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001A630556890, 1080 bytes long.
Data: <8e > 38 65 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
23:04:20 (9736): wrapper (7.9.26016): starting
23:04:20 (9736): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
01:04:29 (9736): C:/Windows/system32/cmd.exe exited; CPU time 5971.953125
01:04:29 (9736): 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: 135082574 bytes.
Dumping objects ->
{1852} normal block at 0x000001ECC9706AD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1841} normal block at 0x000001ECC9706A60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1830} normal block at 0x000001ECC9706B40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1819} normal block at 0x000001ECC9706980, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1808} normal block at 0x000001ECC9706DE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1777} normal block at 0x000001ECC96EF140, 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) : {1764} normal block at 0x000001ECC97078A0, 8 bytes long.
Data: < > 00 00 CB C9 EC 01 00 00
{304} normal block at 0x000001ECC9707C10, 8 bytes long.
Data: < p > 00 85 70 C9 EC 01 00 00
{295} normal block at 0x000001ECC96F21D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001ECC9707710, 16 bytes long.
Data: < p > 08 84 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001ECC97077B0, 16 bytes long.
Data: < p > E0 83 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001ECC9700800, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001ECC9707350, 16 bytes long.
Data: < p > B8 83 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001ECC97075D0, 16 bytes long.
Data: < p > 90 83 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001ECC9707BC0, 16 bytes long.
Data: <h p > 68 83 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001ECC9707850, 16 bytes long.
Data: <@ p > 40 83 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001ECC9706EC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001ECC9708020, 16 bytes long.
Data: < n > B8 FC 6E C9 EC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001ECC9701280, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001ECC9707490, 16 bytes long.
Data: < n > 90 FC 6E C9 EC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ECC9707FD0, 16 bytes long.
Data: <h n > 68 FC 6E C9 EC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ECC97071C0, 16 bytes long.
Data: <@ n > 40 FC 6E C9 EC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ECC9707620, 16 bytes long.
Data: < n > 18 FC 6E C9 EC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ECC9707F30, 16 bytes long.
Data: < n > F0 FB 6E C9 EC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001ECC9707E40, 16 bytes long.
Data: < n > C8 FB 6E C9 EC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001ECC97005C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001ECC9707E90, 16 bytes long.
Data: < n > A0 FB 6E C9 EC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001ECC96EFBA0, 320 bytes long.
Data: < ~p p > 90 7E 70 C9 EC 01 00 00 C0 05 70 C9 EC 01 00 00
{274} normal block at 0x000001ECC9707DA0, 16 bytes long.
Data: < p > 20 83 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001ECC9707440, 16 bytes long.
Data: < p > F8 82 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001ECC9700620, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001ECC9707760, 16 bytes long.
Data: < p > D0 82 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001ECC9700680, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001ECC9707300, 16 bytes long.
Data: < p > 18 82 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001ECC9707530, 16 bytes long.
Data: < p > F0 81 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ECC9707B70, 16 bytes long.
Data: < p > C8 81 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001ECC9707800, 16 bytes long.
Data: < p > A0 81 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001ECC9707DF0, 16 bytes long.
Data: <x p > 78 81 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001ECC9707EE0, 16 bytes long.
Data: <P p > 50 81 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001ECC97073F0, 16 bytes long.
Data: < ip > F0 69 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001ECC97069F0, 40 bytes long.
Data: < sp @ n > F0 73 70 C9 EC 01 00 00 40 F1 6E C9 EC 01 00 00
{260} normal block at 0x000001ECC9707F80, 16 bytes long.
Data: <0 p > 30 81 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001ECC9707170, 16 bytes long.
Data: < p > 08 81 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001ECC9700B60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001ECC9707D50, 16 bytes long.
Data: < p > E0 80 70 C9 EC 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001ECC97080E0, 992 bytes long.
Data: <P}p ` p > 50 7D 70 C9 EC 01 00 00 60 0B 70 C9 EC 01 00 00
{92} normal block at 0x000001ECC9700B00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001ECC96FD300, 16 bytes long.
Data: <p n > 70 D1 6E C9 EC 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001ECC96ED170, 40 bytes long.
Data: < o p > 00 D3 6F C9 EC 01 00 00 00 0B 70 C9 EC 01 00 00
{69} normal block at 0x000001ECC96FD990, 16 bytes long.
Data: < a > 80 EA 61 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001ECC96FD2B0, 16 bytes long.
Data: <@ a > 40 E9 61 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001ECC96FD5D0, 16 bytes long.
Data: < W^ > F8 57 5E 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001ECC96FDB70, 16 bytes long.
Data: < W^ > D8 57 5E 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001ECC96FD210, 16 bytes long.
Data: <P ^ > 50 04 5E 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001ECC96FDAD0, 16 bytes long.
Data: <0 ^ > 30 04 5E 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001ECC96FDCB0, 16 bytes long.
Data: < ^ > E0 02 5E 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001ECC96FD260, 16 bytes long.
Data: < ^ > 10 04 5E 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001ECC96FD580, 16 bytes long.
Data: <p ^ > 70 04 5E 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001ECC96FDC60, 16 bytes long.
Data: < \ > 18 C0 5C 83 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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