Task 38619949

Name HIF2A_2_A28_A04_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND9919_0
Workunit 31571240
Created 19 Apr 2026, 3:31:56 UTC
Sent 19 Apr 2026, 3:32:00 UTC
Report deadline 24 Apr 2026, 3:32:00 UTC
Received 20 Apr 2026, 9:10:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618086
Run time 7 hours 25 min 24 sec
CPU time 5 hours 49 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,340.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 497.25 MB
Peak swap size 8.06 GB
Peak disk usage 3.28 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:06:38 (41980): wrapper (7.9.26016): starting
15:06:38 (41980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A04_0.pdb
QB_A28_A04_0.xml
QB_A28_A04.inpcrd
QB_A28_A04_input.yaml
QB_A28_A04.pdb
QB_A28_A04.prmtop
QB_A28_A04_sys.xml
run.bat
run.sh
15:06:39 (41980): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:06:39 (41980): 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.
tar: run.log: file changed as we read it
22:30:43 (41980): C:/Windows/system32/cmd.exe exited; CPU time 20941.515625
22:30:43 (41980): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 472160711 bytes.
Dumping objects ->
{3835460} normal block at 0x0000010A1A2F4D70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x0000010A1A2F4EC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x0000010A1A2F5010, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835427} normal block at 0x0000010A184655E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x0000010A18465260, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835385} normal block at 0x0000010A1A296540, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835374} normal block at 0x0000010A1A2AFBC0, 102 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) : {3835371} normal block at 0x0000010A1845E6B0, 8 bytes long.
 Data: <  &#161;     > 00 00 A1 18 0A 01 00 00 
{3834656} normal block at 0x0000010A1A2AF2D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000010A1845D9E0, 8 bytes long.
 Data: < X2     > 90 58 32 1A 0A 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000010A18461D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000010A18456620, 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 0x0000010A18466CA0, 16 bytes long.
 Data: < sF             > 08 73 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000010A18466ED0, 16 bytes long.
 Data: <&#224;rF             > E0 72 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000010A1845F830, 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 0x0000010A18466340, 16 bytes long.
 Data: <&#184;rF             > B8 72 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000010A18466520, 16 bytes long.
 Data: < rF             > 90 72 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000010A184664D0, 16 bytes long.
 Data: <hrF             > 68 72 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000010A18466C50, 16 bytes long.
 Data: <@rF             > 40 72 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000010A184656C0, 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 0x0000010A18466AC0, 16 bytes long.
 Data: <&#248;&#247;D             > F8 F7 44 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000010A1845F890, 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 0x0000010A18466700, 16 bytes long.
 Data: <&#208;&#247;D             > D0 F7 44 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000010A18466070, 16 bytes long.
 Data: <&#168;&#247;D             > A8 F7 44 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000010A184666B0, 16 bytes long.
 Data: < &#247;D             > 80 F7 44 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000010A18466430, 16 bytes long.
 Data: <X&#247;D             > 58 F7 44 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000010A184662F0, 16 bytes long.
 Data: <0&#247;D             > 30 F7 44 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000010A18466390, 16 bytes long.
 Data: < &#247;D             > 08 F7 44 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000010A184602B0, 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 0x0000010A18466480, 16 bytes long.
 Data: <&#224;&#246;D             > E0 F6 44 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000010A1844F6E0, 320 bytes long.
 Data: < dF     &#176; F     > 80 64 46 18 0A 01 00 00 B0 02 46 18 0A 01 00 00 
{279} normal block at 0x0000010A18466980, 16 bytes long.
 Data: < rF             > 20 72 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000010A18466C00, 16 bytes long.
 Data: <&#248;qF             > F8 71 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000010A184601F0, 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 0x0000010A18466E80, 16 bytes long.
 Data: <&#208;qF             > D0 71 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000010A184600D0, 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 0x0000010A18466110, 16 bytes long.
 Data: < qF             > 18 71 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000010A18466610, 16 bytes long.
 Data: <&#240;pF             > F0 70 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000010A18466930, 16 bytes long.
 Data: <&#200;pF             > C8 70 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000010A18466BB0, 16 bytes long.
 Data: <&#160;pF             > A0 70 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000010A184662A0, 16 bytes long.
 Data: <xpF             > 78 70 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000010A18466020, 16 bytes long.
 Data: <PpF             > 50 70 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000010A184660C0, 16 bytes long.
 Data: < TF             > 90 54 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000010A18465490, 40 bytes long.
 Data: <&#192;`F     @e)     > C0 60 46 18 0A 01 00 00 40 65 29 1A 0A 01 00 00 
{265} normal block at 0x0000010A18466250, 16 bytes long.
 Data: <0pF             > 30 70 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000010A184661B0, 16 bytes long.
 Data: < pF             > 08 70 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000010A1845FB90, 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 0x0000010A18466160, 16 bytes long.
 Data: <&#224;oF             > E0 6F 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000010A18466FE0, 992 bytes long.
 Data: <`aF      &#251;E     > 60 61 46 18 0A 01 00 00 90 FB 45 18 0A 01 00 00 
{97} normal block at 0x0000010A1845F950, 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 0x0000010A1845DA30, 16 bytes long.
 Data: <PVF             > 50 56 46 18 0A 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000010A18465650, 40 bytes long.
 Data: <0&#218;E     P&#249;E     > 30 DA 45 18 0A 01 00 00 50 F9 45 18 0A 01 00 00 
{74} normal block at 0x0000010A1845DFD0, 16 bytes long.
 Data: < &#234;&#234; &#246;           > 80 EA EA 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000010A1845DB20, 16 bytes long.
 Data: <@&#233;&#234; &#246;           > 40 E9 EA 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000010A1845DCB0, 16 bytes long.
 Data: <&#248;W&#231; &#246;           > F8 57 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000010A1845E4D0, 16 bytes long.
 Data: <&#216;W&#231; &#246;           > D8 57 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000010A1845E480, 16 bytes long.
 Data: <P &#231; &#246;           > 50 04 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000010A1845E5C0, 16 bytes long.
 Data: <0 &#231; &#246;           > 30 04 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000010A1845E2F0, 16 bytes long.
 Data: <&#224; &#231; &#246;           > E0 02 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000010A1845E3E0, 16 bytes long.
 Data: <  &#231; &#246;           > 10 04 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000010A1845DEE0, 16 bytes long.
 Data: <p &#231; &#246;           > 70 04 E7 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000010A1845E8E0, 16 bytes long.
 Data: < &#192;&#229; &#246;           > 18 C0 E5 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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