Task 38617206

Name hif2a_2_A33_A12_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND4509_0
Workunit 31568915
Created 18 Apr 2026, 2:27:01 UTC
Sent 18 Apr 2026, 2:27:14 UTC
Report deadline 23 Apr 2026, 2:27:14 UTC
Received 18 Apr 2026, 10:13:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618086
Run time 7 hours 42 min 52 sec
CPU time 5 hours 40 min 3 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 508.52 MB
Peak swap size 8.05 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:29:55 (8832): wrapper (7.9.26016): starting
19:29:55 (8832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
run.bat
run.sh
19:29:56 (8832): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:29:56 (8832): 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
03:12:51 (8832): C:/Windows/system32/cmd.exe exited; CPU time 20403.718750
03:12:51 (8832): 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: 461201223 bytes.
Dumping objects ->
{3835460} normal block at 0x0000027E77A3E2A0, 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 0x0000027E77A3E4D0, 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 0x0000027E77A3E540, 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 0x0000027E75C15960, 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 0x0000027E75C157A0, 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 0x0000027E77A8C740, 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 0x0000027E77A9FD20, 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 0x0000027E75C0DDA0, 8 bytes long.
 Data: <   v~   > 00 00 0F 76 7E 02 00 00 
{3834656} normal block at 0x0000027E77A9FC70, 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 0x0000027E75C0DD50, 8 bytes long.
 Data: < H&#174;w~   > 90 48 AE 77 7E 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000027E75C11BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000027E75C06A10, 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 0x0000027E75C16CE0, 16 bytes long.
 Data: <8t&#193;u~           > 38 74 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000027E75C16AB0, 16 bytes long.
 Data: < t&#193;u~           > 10 74 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027E75C100D0, 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 0x0000027E75C16830, 16 bytes long.
 Data: <&#232;s&#193;u~           > E8 73 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027E75C17050, 16 bytes long.
 Data: <&#192;s&#193;u~           > C0 73 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027E75C16920, 16 bytes long.
 Data: < s&#193;u~           > 98 73 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027E75C16470, 16 bytes long.
 Data: <ps&#193;u~           > 70 73 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027E75C15420, 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 0x0000027E75C16380, 16 bytes long.
 Data: <&#200;&#245;&#192;u~           > C8 F5 C0 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027E75C10070, 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 0x0000027E75C166F0, 16 bytes long.
 Data: <&#160;&#245;&#192;u~           > A0 F5 C0 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027E75C16C40, 16 bytes long.
 Data: <x&#245;&#192;u~           > 78 F5 C0 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027E75C168D0, 16 bytes long.
 Data: <P&#245;&#192;u~           > 50 F5 C0 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027E75C16F60, 16 bytes long.
 Data: <(&#245;&#192;u~           > 28 F5 C0 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027E75C16BA0, 16 bytes long.
 Data: < &#245;&#192;u~           > 00 F5 C0 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027E75C16EC0, 16 bytes long.
 Data: <&#216;&#244;&#192;u~           > D8 F4 C0 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027E75C10190, 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 0x0000027E75C16650, 16 bytes long.
 Data: <&#176;&#244;&#192;u~           > B0 F4 C0 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027E75C0F4B0, 320 bytes long.
 Data: <Pf&#193;u~     &#193;u~   > 50 66 C1 75 7E 02 00 00 90 01 C1 75 7E 02 00 00 
{279} normal block at 0x0000027E75C16290, 16 bytes long.
 Data: <Ps&#193;u~           > 50 73 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027E75C166A0, 16 bytes long.
 Data: <(s&#193;u~           > 28 73 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027E75C0FF50, 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 0x0000027E75C165B0, 16 bytes long.
 Data: < s&#193;u~           > 00 73 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027E75C102B0, 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 0x0000027E75C16560, 16 bytes long.
 Data: <Hr&#193;u~           > 48 72 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027E75C164C0, 16 bytes long.
 Data: < r&#193;u~           > 20 72 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027E75C16420, 16 bytes long.
 Data: <&#248;q&#193;u~           > F8 71 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027E75C16A60, 16 bytes long.
 Data: <&#208;q&#193;u~           > D0 71 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027E75C16C90, 16 bytes long.
 Data: <&#168;q&#193;u~           > A8 71 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027E75C16790, 16 bytes long.
 Data: < q&#193;u~           > 80 71 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027E75C16510, 16 bytes long.
 Data: <&#176;S&#193;u~           > B0 53 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027E75C153B0, 40 bytes long.
 Data: < e&#193;u~   @&#199;&#168;w~   > 10 65 C1 75 7E 02 00 00 40 C7 A8 77 7E 02 00 00 
{265} normal block at 0x0000027E75C16600, 16 bytes long.
 Data: <`q&#193;u~           > 60 71 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027E75C16E70, 16 bytes long.
 Data: <8q&#193;u~           > 38 71 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027E75C0FE90, 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 0x0000027E75C16970, 16 bytes long.
 Data: < q&#193;u~           > 10 71 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027E75C17110, 992 bytes long.
 Data: <pi&#193;u~    &#254;&#192;u~   > 70 69 C1 75 7E 02 00 00 90 FE C0 75 7E 02 00 00 
{97} normal block at 0x0000027E75C10250, 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 0x0000027E75C0E520, 16 bytes long.
 Data: <pU&#193;u~           > 70 55 C1 75 7E 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000027E75C15570, 40 bytes long.
 Data: < &#229;&#192;u~   P &#193;u~   > 20 E5 C0 75 7E 02 00 00 50 02 C1 75 7E 02 00 00 
{74} normal block at 0x0000027E75C0E4D0, 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 0x0000027E75C0E7F0, 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 0x0000027E75C0E610, 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 0x0000027E75C0E430, 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 0x0000027E75C0DF80, 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 0x0000027E75C0E020, 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 0x0000027E75C0DE90, 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 0x0000027E75C0E1B0, 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 0x0000027E75C0E3E0, 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 0x0000027E75C0DF30, 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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