Task 38618790
| Name | HIF2A_2_A39_A21_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND7594_0 |
| Workunit | 31570233 |
| Created | 18 Apr 2026, 15:50:44 UTC |
| Sent | 18 Apr 2026, 15:50:46 UTC |
| Report deadline | 23 Apr 2026, 15:50:46 UTC |
| Received | 20 Apr 2026, 15:26:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625820 |
| Run time | 4 hours 2 min 46 sec |
| CPU time | 3 hours 34 min 44 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,332.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 448.91 MB |
| Peak swap size | 12.53 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:16:23 (19972): wrapper (7.9.26016): starting
21:16:23 (19972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A21_0.pdb
QB_A39_A21_0.xml
QB_A39_A21.inpcrd
QB_A39_A21_input.yaml
QB_A39_A21.pdb
QB_A39_A21.prmtop
QB_A39_A21_sys.xml
run.bat
run.sh
21:16:24 (19972): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:16:24 (19972): 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.
07:22:12 (18416): wrapper (7.9.26016): starting
07:22:12 (18416): 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
10:25:51 (18416): C:/Windows/system32/cmd.exe exited; CPU time 9736.015625
10:25:51 (18416): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 134316681 bytes.
Dumping objects ->
{1608} normal block at 0x000001CB06E6B0B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1597} normal block at 0x000001CB06E6B430, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1586} normal block at 0x000001CB06E6B580, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1575} normal block at 0x000001CB06E6B2E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x000001CB06E6B3C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1533} normal block at 0x000001CB06E5AB10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1522} normal block at 0x000001CB06E5AA70, 85 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) : {1519} normal block at 0x000001CB06E71300, 8 bytes long.
Data: < > 00 00 E1 06 CB 01 00 00
{901} normal block at 0x000001CB06E6C2C0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{300} normal block at 0x000001CB06E71990, 8 bytes long.
Data: <07 > 30 37 E7 06 CB 01 00 00
{291} normal block at 0x000001CB06E55C70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001CB06E714E0, 16 bytes long.
Data: <86 > 38 36 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CB06E71120, 16 bytes long.
Data: < 6 > 10 36 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CB06E6CF30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001CB06E71490, 16 bytes long.
Data: < 5 > E8 35 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CB06E71080, 16 bytes long.
Data: < 5 > C0 35 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CB06E71440, 16 bytes long.
Data: < 5 > 98 35 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CB06E70FE0, 16 bytes long.
Data: <p5 > 70 35 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CB06E6B270, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001CB06E71B70, 16 bytes long.
Data: < \ > 08 5C E5 06 CB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CB06E6D1D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001CB06E71B20, 16 bytes long.
Data: < [ > E0 5B E5 06 CB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CB06E71E90, 16 bytes long.
Data: < [ > B8 5B E5 06 CB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CB06E71940, 16 bytes long.
Data: < [ > 90 5B E5 06 CB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CB06E718A0, 16 bytes long.
Data: <h[ > 68 5B E5 06 CB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CB06E71DF0, 16 bytes long.
Data: <@[ > 40 5B E5 06 CB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CB06E71DA0, 16 bytes long.
Data: < [ > 18 5B E5 06 CB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CB06E6D170, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001CB06E711C0, 16 bytes long.
Data: < Z > F0 5A E5 06 CB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CB06E55AF0, 320 bytes long.
Data: < p > C0 11 E7 06 CB 01 00 00 70 D1 E6 06 CB 01 00 00
{270} normal block at 0x000001CB06E71D50, 16 bytes long.
Data: <P5 > 50 35 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CB06E71800, 16 bytes long.
Data: <(5 > 28 35 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CB06E6CF90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001CB06E718F0, 16 bytes long.
Data: < 5 > 00 35 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CB06E6CB70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001CB06E70F90, 16 bytes long.
Data: <H4 > 48 34 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CB06E71760, 16 bytes long.
Data: < 4 > 20 34 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CB06E71710, 16 bytes long.
Data: < 3 > F8 33 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CB06E70F40, 16 bytes long.
Data: < 3 > D0 33 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CB06E71E40, 16 bytes long.
Data: < 3 > A8 33 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CB06E710D0, 16 bytes long.
Data: < 3 > 80 33 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CB06E713A0, 16 bytes long.
Data: < > F0 B5 E6 06 CB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CB06E6B5F0, 40 bytes long.
Data: < > A0 13 E7 06 CB 01 00 00 10 AB E5 06 CB 01 00 00
{256} normal block at 0x000001CB06E71C10, 16 bytes long.
Data: <`3 > 60 33 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001CB06E71BC0, 16 bytes long.
Data: <83 > 38 33 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001CB06E6CBD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001CB06E717B0, 16 bytes long.
Data: < 3 > 10 33 E7 06 CB 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001CB06E73310, 992 bytes long.
Data: < > B0 17 E7 06 CB 01 00 00 D0 CB E6 06 CB 01 00 00
{88} normal block at 0x000001CB06E6C990, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001CB06E66C80, 16 bytes long.
Data: < > B0 B7 E6 06 CB 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001CB06E6B7B0, 40 bytes long.
Data: < l > 80 6C E6 06 CB 01 00 00 90 C9 E6 06 CB 01 00 00
{65} normal block at 0x000001CB06E66A00, 16 bytes long.
Data: < b< > 80 EA 62 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CB06E66730, 16 bytes long.
Data: <@ b< > 40 E9 62 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CB06E66C30, 16 bytes long.
Data: < W_< > F8 57 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CB06E67270, 16 bytes long.
Data: < W_< > D8 57 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CB06E669B0, 16 bytes long.
Data: <P _< > 50 04 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CB06E67220, 16 bytes long.
Data: <0 _< > 30 04 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001CB06E66960, 16 bytes long.
Data: < _< > E0 02 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001CB06E666E0, 16 bytes long.
Data: < _< > 10 04 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001CB06E66BE0, 16 bytes long.
Data: <p _< > 70 04 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001CB06E665A0, 16 bytes long.
Data: < ]< > 18 C0 5D 3C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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