Task 38618227
| Name | HIF2A_2_A34_A04_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND0945_0 |
| Workunit | 31569755 |
| Created | 18 Apr 2026, 11:02:58 UTC |
| Sent | 18 Apr 2026, 11:03:02 UTC |
| Report deadline | 23 Apr 2026, 11:03:02 UTC |
| Received | 20 Apr 2026, 16:21:09 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 606795 |
| Run time | 9 hours 38 min 21 sec |
| CPU time | 9 hours 38 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,744.79 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 408.02 MB |
| Peak swap size | 4.96 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:45:20 (6636): wrapper (7.9.26016): starting
17:45:20 (6636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
17:45:21 (6636): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:45:21 (6636): 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) : {3835141} normal block at 0x000002C88E30D9F0, 8 bytes long.
Data: < x > 00 00 78 8E C8 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000002C88E2FD800, 1080 bytes long.
Data: < > F8 AB 00 00 CD CD CD CD B8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002C88E301390, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:17:45 (26420): wrapper (7.9.26016): starting
09:17:45 (26420): 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
10:20:50 (26420): C:/Windows/system32/cmd.exe exited; CPU time 3611.312500
10:20:50 (26420): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 74960868 bytes.
Dumping objects ->
{1576} normal block at 0x00000203BE5836F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1565} normal block at 0x00000203BE5838B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1554} normal block at 0x00000203BE5835A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1543} normal block at 0x00000203BE583840, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1532} normal block at 0x00000203BE583370, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1501} normal block at 0x00000203BE56D790, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1490} normal block at 0x00000203BE56B5E0, 140 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) : {1487} normal block at 0x00000203BE586080, 8 bytes long.
Data: < T > 00 00 54 BE 03 02 00 00
{887} normal block at 0x00000203BE56CF30, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x00000203BE585BD0, 8 bytes long.
Data: <@gX > 40 67 58 BE 03 02 00 00
{296} normal block at 0x00000203BE577A50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000203BE585EA0, 16 bytes long.
Data: <HfX > 48 66 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000203BE5855E0, 16 bytes long.
Data: < fX > 20 66 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000203BE580510, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000203BE586210, 16 bytes long.
Data: < eX > F8 65 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000203BE586170, 16 bytes long.
Data: < eX > D0 65 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000203BE5859F0, 16 bytes long.
Data: < eX > A8 65 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000203BE5862B0, 16 bytes long.
Data: < eX > 80 65 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000203BE5833E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000203BE585B30, 16 bytes long.
Data: <H V > 48 E5 56 BE 03 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000203BE5804B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000203BE5856D0, 16 bytes long.
Data: < V > 20 E5 56 BE 03 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000203BE585A40, 16 bytes long.
Data: < V > F8 E4 56 BE 03 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000203BE5859A0, 16 bytes long.
Data: < V > D0 E4 56 BE 03 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000203BE585CC0, 16 bytes long.
Data: < V > A8 E4 56 BE 03 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000203BE585860, 16 bytes long.
Data: < V > 80 E4 56 BE 03 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000203BE585680, 16 bytes long.
Data: <X V > 58 E4 56 BE 03 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000203BE580390, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000203BE585630, 16 bytes long.
Data: <0 V > 30 E4 56 BE 03 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000203BE56E430, 320 bytes long.
Data: <0VX X > 30 56 58 BE 03 02 00 00 90 03 58 BE 03 02 00 00
{275} normal block at 0x00000203BE586120, 16 bytes long.
Data: <`eX > 60 65 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000203BE585AE0, 16 bytes long.
Data: <8eX > 38 65 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000203BE580330, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000203BE585A90, 16 bytes long.
Data: < eX > 10 65 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000203BE580210, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000203BE585C70, 16 bytes long.
Data: <XdX > 58 64 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000203BE586030, 16 bytes long.
Data: <0dX > 30 64 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000203BE585810, 16 bytes long.
Data: < dX > 08 64 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000203BE585DB0, 16 bytes long.
Data: < cX > E0 63 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000203BE585E50, 16 bytes long.
Data: < cX > B8 63 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000203BE585FE0, 16 bytes long.
Data: < cX > 90 63 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000203BE5861C0, 16 bytes long.
Data: < 7X > D0 37 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000203BE5837D0, 40 bytes long.
Data: < aX V > C0 61 58 BE 03 02 00 00 90 D7 56 BE 03 02 00 00
{261} normal block at 0x00000203BE585D60, 16 bytes long.
Data: <pcX > 70 63 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000203BE585E00, 16 bytes long.
Data: <HcX > 48 63 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000203BE580150, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000203BE585B80, 16 bytes long.
Data: < cX > 20 63 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000203BE586320, 992 bytes long.
Data: < [X P X > 80 5B 58 BE 03 02 00 00 50 01 58 BE 03 02 00 00
{93} normal block at 0x00000203BE580270, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000203BE57CC70, 16 bytes long.
Data: <`7X > 60 37 58 BE 03 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000203BE583760, 40 bytes long.
Data: <p W p X > 70 CC 57 BE 03 02 00 00 70 02 58 BE 03 02 00 00
{70} normal block at 0x00000203BE57D3A0, 16 bytes long.
Data: < > 80 EA F7 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000203BE57CB30, 16 bytes long.
Data: <@ > 40 E9 F7 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000203BE57D300, 16 bytes long.
Data: < W > F8 57 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000203BE57CE00, 16 bytes long.
Data: < W > D8 57 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000203BE57CCC0, 16 bytes long.
Data: <P > 50 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000203BE57D080, 16 bytes long.
Data: <0 > 30 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000203BE57CC20, 16 bytes long.
Data: < > E0 02 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000203BE57CA40, 16 bytes long.
Data: < > 10 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000203BE57D350, 16 bytes long.
Data: <p > 70 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000203BE57C9F0, 16 bytes long.
Data: < > 18 C0 F2 82 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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