Task 38583817
| Name | HIF2A_A36_A09_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND7634_0 |
| Workunit | 31547847 |
| Created | 14 Dec 2025, 18:25:30 UTC |
| Sent | 14 Dec 2025, 18:25:32 UTC |
| Report deadline | 19 Dec 2025, 18:25:32 UTC |
| Received | 17 Dec 2025, 17:06:38 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641634 |
| Run time | 4 hours 56 min 36 sec |
| CPU time | 4 hours 56 min 36 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,398.05 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 480.23 MB |
| Peak swap size | 6.50 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:29:11 (32108): wrapper (7.9.26016): starting
19:29:11 (32108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A09_0.pdb
QB_A36_A09_0.xml
QB_A36_A09_equil.pdb
QB_A36_A09.inpcrd
QB_A36_A09_input.yaml
QB_A36_A09_mdlambda.pdb
QB_A36_A09_min.pdb
QB_A36_A09_npt.pdb
QB_A36_A09.pdb
QB_A36_A09.prmtop
QB_A36_A09_sys.xml
QB_A36_A09_therm.pdb
run.bat
run.sh
19:29:15 (32108): Library/usr/bin/tar.exe exited; CPU time 0.031250
19:29:15 (32108): 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\12\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\12\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) : {3835400} normal block at 0x000002BB8ACFDA20, 8 bytes long.
Data: < ! > 00 00 21 8B BB 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000002BB8CB64350, 1080 bytes long.
Data: <d d > 64 B5 00 00 CD CD CD CD 64 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002BB8ACF0EA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:03:30 (32224): wrapper (7.9.26016): starting
22:03:30 (32224): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1743} normal block at 0x0000022EB6E661A0, 8 bytes long.
Data: < . > 00 00 E3 B6 2E 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000022EB6E668B0, 1080 bytes long.
Data: < > B0 85 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
23:32:41 (46764): wrapper (7.9.26016): starting
23:32:41 (46764): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1743} normal block at 0x0000012ADD5C54D0, 8 bytes long.
Data: < * > 00 00 A0 DD 2A 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000012ADD5C68B0, 1080 bytes long.
Data: <4 > 34 9C 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
01:31:39 (11328): wrapper (7.9.26016): starting
01:31:39 (11328): 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\12\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
02:01:28 (11328): C:/Windows/system32/cmd.exe exited; CPU time 1693.171875
02:01:28 (11328): 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: 40299009 bytes.
Dumping objects ->
{1831} normal block at 0x0000016C7EAE09C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1820} normal block at 0x0000016C7EAE0790, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1809} normal block at 0x0000016C7EAE0950, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1798} normal block at 0x0000016C7EAE0410, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1787} normal block at 0x0000016C7EAE06B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1756} normal block at 0x0000016C7EAD18B0, 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) : {1743} normal block at 0x0000016C7EAE5570, 8 bytes long.
Data: < ~l > 00 00 DF 7E 6C 01 00 00
{308} normal block at 0x0000016C7EAE5C00, 8 bytes long.
Data: < h ~l > B0 68 AE 7E 6C 01 00 00
{299} normal block at 0x0000016C7EAD1C70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000016C7EAE6060, 16 bytes long.
Data: < g ~l > B8 67 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000016C7EAE6380, 16 bytes long.
Data: < g ~l > 90 67 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000016C7EAE18C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000016C7EAE6150, 16 bytes long.
Data: <hg ~l > 68 67 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000016C7EAE5FC0, 16 bytes long.
Data: <@g ~l > 40 67 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000016C7EAE6010, 16 bytes long.
Data: < g ~l > 18 67 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000016C7EAE6330, 16 bytes long.
Data: < f ~l > F0 66 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000016C7EAE0B10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000016C7EAE5E80, 16 bytes long.
Data: < ~l > C8 FC AC 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000016C7EAE1680, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000016C7EAE62E0, 16 bytes long.
Data: < ~l > A0 FC AC 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000016C7EAE61F0, 16 bytes long.
Data: <x ~l > 78 FC AC 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000016C7EAE55C0, 16 bytes long.
Data: <P ~l > 50 FC AC 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000016C7EAE5700, 16 bytes long.
Data: <( ~l > 28 FC AC 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000016C7EAE5660, 16 bytes long.
Data: < ~l > 00 FC AC 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000016C7EAE56B0, 16 bytes long.
Data: < ~l > D8 FB AC 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016C7EAE0FC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000016C7EAE5930, 16 bytes long.
Data: < ~l > B0 FB AC 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000016C7EACFBB0, 320 bytes long.
Data: <0Y ~l ~l > 30 59 AE 7E 6C 01 00 00 C0 0F AE 7E 6C 01 00 00
{278} normal block at 0x0000016C7EAE63D0, 16 bytes long.
Data: < f ~l > D0 66 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000016C7EAE5E30, 16 bytes long.
Data: < f ~l > A8 66 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000016C7EAE0C60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000016C7EAE5B60, 16 bytes long.
Data: < f ~l > 80 66 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000016C7EAE1620, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000016C7EAE5D90, 16 bytes long.
Data: < e ~l > C8 65 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000016C7EAE5B10, 16 bytes long.
Data: < e ~l > A0 65 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000016C7EAE5D40, 16 bytes long.
Data: <xe ~l > 78 65 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000016C7EAE5CF0, 16 bytes long.
Data: <Pe ~l > 50 65 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000016C7EAE5F20, 16 bytes long.
Data: <(e ~l > 28 65 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000016C7EAE5AC0, 16 bytes long.
Data: < e ~l > 00 65 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000016C7EAE5610, 16 bytes long.
Data: < ~l > 20 07 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000016C7EAE0720, 40 bytes long.
Data: < V ~l ~l > 10 56 AE 7E 6C 01 00 00 B0 18 AD 7E 6C 01 00 00
{264} normal block at 0x0000016C7EAE5DE0, 16 bytes long.
Data: < d ~l > E0 64 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000016C7EAE5ED0, 16 bytes long.
Data: < d ~l > B8 64 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000016C7EAE1B00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000016C7EAE5F70, 16 bytes long.
Data: < d ~l > 90 64 AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000016C7EAE6490, 992 bytes long.
Data: <p_ ~l ~l > 70 5F AE 7E 6C 01 00 00 00 1B AE 7E 6C 01 00 00
{96} normal block at 0x0000016C7EAE1440, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000016C7EADDE30, 16 bytes long.
Data: < ~l > A0 0A AE 7E 6C 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000016C7EAE0AA0, 40 bytes long.
Data: <0 ~l @ ~l > 30 DE AD 7E 6C 01 00 00 40 14 AE 7E 6C 01 00 00
{73} normal block at 0x0000016C7EADDC50, 16 bytes long.
Data: < > 80 EA E4 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000016C7EADD3E0, 16 bytes long.
Data: <@ > 40 E9 E4 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000016C7EADDE80, 16 bytes long.
Data: < W > F8 57 E1 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000016C7EADD4D0, 16 bytes long.
Data: < W > D8 57 E1 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000016C7EADD200, 16 bytes long.
Data: <P > 50 04 E1 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000016C7EADDD90, 16 bytes long.
Data: <0 > 30 04 E1 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000016C7EADD890, 16 bytes long.
Data: < > E0 02 E1 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000016C7EADDC00, 16 bytes long.
Data: < > 10 04 E1 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000016C7EADDD40, 16 bytes long.
Data: <p > 70 04 E1 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000016C7EADD2F0, 16 bytes long.
Data: < > 18 C0 DF 99 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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