Task 38614904

Name HIF2A_2_A28_A04_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND9919_1
Workunit 31566955
Created 17 Apr 2026, 13:58:15 UTC
Sent 17 Apr 2026, 13:58:25 UTC
Report deadline 22 Apr 2026, 13:58:25 UTC
Received 17 Apr 2026, 20:39:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652093
Run time 2 hours 19 min 11 sec
CPU time 2 hours 19 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,736.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 485.51 MB
Peak swap size 24.58 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:26:31 (17536): wrapper (7.9.26016): starting
20:26:31 (17536): 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
20:26:33 (17536): Library/usr/bin/tar.exe exited; CPU time 0.031250
20:26:33 (17536): 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\10\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\10\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
22:39:12 (17536): C:/Windows/system32/cmd.exe exited; CPU time 8351.671875
22:39:12 (17536): 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: 139329039 bytes.
Dumping objects ->
{3835264} normal block at 0x000002DEA49AE6B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000002DEA2966360, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000002DEA29662F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835231} normal block at 0x000002DEA2966210, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000002DEA2966050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835189} normal block at 0x000002DEA49F9AE0, 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) : {3835176} normal block at 0x000002DEA295D980, 8 bytes long.
 Data: <   &#163;&#222;   > 00 00 04 A3 DE 02 00 00 
{3833959} normal block at 0x000002DEA295D8E0, 8 bytes long.
 Data: <&#176;E&#165;&#164;&#222;   > B0 45 A5 A4 DE 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002DEA2950A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002DEA2951B70, 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 0x000002DEA2966F00, 16 bytes long.
 Data: <8x&#150; &#222;           > 38 78 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002DEA2966960, 16 bytes long.
 Data: < x&#150; &#222;           > 10 78 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002DEA29608A0, 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 0x000002DEA2966E60, 16 bytes long.
 Data: <&#232;w&#150; &#222;           > E8 77 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002DEA2966AA0, 16 bytes long.
 Data: <&#192;w&#150; &#222;           > C0 77 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002DEA2966EB0, 16 bytes long.
 Data: < w&#150; &#222;           > 98 77 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002DEA2966910, 16 bytes long.
 Data: <pw&#150; &#222;           > 70 77 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002DEA29661A0, 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 0x000002DEA2966870, 16 bytes long.
 Data: <8&#197;&#148; &#222;           > 38 C5 94 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002DEA2960C00, 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 0x000002DEA2967450, 16 bytes long.
 Data: < &#197;&#148; &#222;           > 10 C5 94 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002DEA2966550, 16 bytes long.
 Data: <&#232;&#196;&#148; &#222;           > E8 C4 94 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002DEA2967220, 16 bytes long.
 Data: <&#192;&#196;&#148; &#222;           > C0 C4 94 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002DEA2967130, 16 bytes long.
 Data: < &#196;&#148; &#222;           > 98 C4 94 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002DEA29670E0, 16 bytes long.
 Data: <p&#196;&#148; &#222;           > 70 C4 94 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002DEA2966BE0, 16 bytes long.
 Data: <H&#196;&#148; &#222;           > 48 C4 94 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002DEA2960A80, 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 0x000002DEA29673B0, 16 bytes long.
 Data: < &#196;&#148; &#222;           > 20 C4 94 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002DEA294C420, 320 bytes long.
 Data: <&#176;s&#150; &#222;     &#150; &#222;   > B0 73 96 A2 DE 02 00 00 80 0A 96 A2 DE 02 00 00 
{275} normal block at 0x000002DEA29667D0, 16 bytes long.
 Data: <Pw&#150; &#222;           > 50 77 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002DEA2966B40, 16 bytes long.
 Data: <(w&#150; &#222;           > 28 77 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002DEA29615C0, 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 0x000002DEA2967040, 16 bytes long.
 Data: < w&#150; &#222;           > 00 77 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002DEA2960DE0, 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 0x000002DEA2967180, 16 bytes long.
 Data: <Hv&#150; &#222;           > 48 76 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002DEA2966780, 16 bytes long.
 Data: < v&#150; &#222;           > 20 76 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002DEA2967090, 16 bytes long.
 Data: <&#248;u&#150; &#222;           > F8 75 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002DEA2966730, 16 bytes long.
 Data: <&#208;u&#150; &#222;           > D0 75 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002DEA2967360, 16 bytes long.
 Data: <&#168;u&#150; &#222;           > A8 75 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002DEA29669B0, 16 bytes long.
 Data: < u&#150; &#222;           > 80 75 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002DEA2967310, 16 bytes long.
 Data: <p_&#150; &#222;           > 70 5F 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002DEA2965F70, 40 bytes long.
 Data: < s&#150; &#222;   &#224;&#154;&#159;&#164;&#222;   > 10 73 96 A2 DE 02 00 00 E0 9A 9F A4 DE 02 00 00 
{261} normal block at 0x000002DEA2966D20, 16 bytes long.
 Data: <`u&#150; &#222;           > 60 75 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002DEA2967270, 16 bytes long.
 Data: <8u&#150; &#222;           > 38 75 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002DEA2960CC0, 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 0x000002DEA29666E0, 16 bytes long.
 Data: < u&#150; &#222;           > 10 75 96 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002DEA2967510, 992 bytes long.
 Data: <&#224;f&#150; &#222;   &#192; &#150; &#222;   > E0 66 96 A2 DE 02 00 00 C0 0C 96 A2 DE 02 00 00 
{93} normal block at 0x000002DEA2961260, 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 0x000002DEA295DB60, 16 bytes long.
 Data: <&#176; &#149; &#222;           > B0 02 95 A2 DE 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002DEA29502B0, 40 bytes long.
 Data: <`&#219;&#149; &#222;   ` &#150; &#222;   > 60 DB 95 A2 DE 02 00 00 60 12 96 A2 DE 02 00 00 
{70} normal block at 0x000002DEA295DC00, 16 bytes long.
 Data: < &#234;&#224;Q&#246;           > 80 EA E0 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002DEA295CF80, 16 bytes long.
 Data: <@&#233;&#224;Q&#246;           > 40 E9 E0 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002DEA295D340, 16 bytes long.
 Data: <&#248;W&#221;Q&#246;           > F8 57 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002DEA295D930, 16 bytes long.
 Data: <&#216;W&#221;Q&#246;           > D8 57 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002DEA295D200, 16 bytes long.
 Data: <P &#221;Q&#246;           > 50 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002DEA295D890, 16 bytes long.
 Data: <0 &#221;Q&#246;           > 30 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002DEA295DE30, 16 bytes long.
 Data: <&#224; &#221;Q&#246;           > E0 02 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002DEA295DD90, 16 bytes long.
 Data: <  &#221;Q&#246;           > 10 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002DEA295DA70, 16 bytes long.
 Data: <p &#221;Q&#246;           > 70 04 DD 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002DEA295D0C0, 16 bytes long.
 Data: < &#192;&#219;Q&#246;           > 18 C0 DB 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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