Task 38620458

Name HIF2A_2_A20_A33_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND4697_1
Workunit 31571482
Created 19 Apr 2026, 8:44:22 UTC
Sent 19 Apr 2026, 8:44:28 UTC
Report deadline 24 Apr 2026, 8:44:28 UTC
Received 19 Apr 2026, 10:43:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 1 hours 57 min 32 sec
CPU time 1 hours 54 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 459.17 MB
Peak swap size 6.50 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:45:49 (92276): wrapper (7.9.26016): starting
01:45:49 (92276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
run.bat
run.sh
01:45:50 (92276): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:45:50 (92276): 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
03:42:43 (92276): C:/Windows/system32/cmd.exe exited; CPU time 6843.640625
03:42:43 (92276): 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: 184570531 bytes.
Dumping objects ->
{3835628} normal block at 0x000001A2BFD6E580, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x000001A2BE0F6FC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000001A2BE0F6E00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x000001A2BE0F6D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x000001A2BE0F6EE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x000001A2BFCCF170, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001A2BFD31210, 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) : {3835539} normal block at 0x000001A2BE0EF0F0, 8 bytes long.
 Data: <  O&#190;&#162;   > 00 00 4F BE A2 01 00 00 
{3834728} normal block at 0x000001A2BFD312C0, 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 0x000001A2BE0EEB50, 8 bytes long.
 Data: < &#203;&#214;&#191;&#162;   > 10 CB D6 BF A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001A2BE0E3BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001A2BE0E0390, 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 0x000001A2BE0F76D0, 16 bytes long.
 Data: < &#133; &#190;&#162;           > 08 85 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A2BE0F79A0, 16 bytes long.
 Data: <&#224;&#132; &#190;&#162;           > E0 84 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A2BE0F11B0, 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 0x000001A2BE0F7770, 16 bytes long.
 Data: <&#184;&#132; &#190;&#162;           > B8 84 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A2BE0F7680, 16 bytes long.
 Data: < &#132; &#190;&#162;           > 90 84 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A2BE0F79F0, 16 bytes long.
 Data: <h&#132; &#190;&#162;           > 68 84 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A2BE0F7630, 16 bytes long.
 Data: <@&#132; &#190;&#162;           > 40 84 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A2BE0F70A0, 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 0x000001A2BE0F73B0, 16 bytes long.
 Data: <&#200;, &#190;&#162;           > C8 2C 0E BE A2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A2BE0F1150, 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 0x000001A2BE0F7FE0, 16 bytes long.
 Data: <&#160;, &#190;&#162;           > A0 2C 0E BE A2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A2BE0F7CC0, 16 bytes long.
 Data: <x, &#190;&#162;           > 78 2C 0E BE A2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A2BE0F7360, 16 bytes long.
 Data: <P, &#190;&#162;           > 50 2C 0E BE A2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A2BE0F7590, 16 bytes long.
 Data: <(, &#190;&#162;           > 28 2C 0E BE A2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A2BE0F7F40, 16 bytes long.
 Data: < , &#190;&#162;           > 00 2C 0E BE A2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A2BE0F75E0, 16 bytes long.
 Data: <&#216;+ &#190;&#162;           > D8 2B 0E BE A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A2BE0F1690, 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 0x000001A2BE0F7720, 16 bytes long.
 Data: <&#176;+ &#190;&#162;           > B0 2B 0E BE A2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A2BE0E2BB0, 320 bytes long.
 Data: < w &#190;&#162;      &#190;&#162;   > 20 77 0F BE A2 01 00 00 90 16 0F BE A2 01 00 00 
{279} normal block at 0x000001A2BE0F7540, 16 bytes long.
 Data: < &#132; &#190;&#162;           > 20 84 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A2BE0F7310, 16 bytes long.
 Data: <&#248;&#131; &#190;&#162;           > F8 83 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A2BE0F1570, 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 0x000001A2BE0F8030, 16 bytes long.
 Data: <&#208;&#131; &#190;&#162;           > D0 83 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A2BE0F1990, 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 0x000001A2BE0F7C70, 16 bytes long.
 Data: < &#131; &#190;&#162;           > 18 83 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A2BE0F7950, 16 bytes long.
 Data: <&#240;&#130; &#190;&#162;           > F0 82 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A2BE0F74F0, 16 bytes long.
 Data: <&#200;&#130; &#190;&#162;           > C8 82 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A2BE0F7B80, 16 bytes long.
 Data: <&#160;&#130; &#190;&#162;           > A0 82 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A2BE0F7400, 16 bytes long.
 Data: <x&#130; &#190;&#162;           > 78 82 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A2BE0F72C0, 16 bytes long.
 Data: <P&#130; &#190;&#162;           > 50 82 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A2BE0F7D60, 16 bytes long.
 Data: < j &#190;&#162;           > 10 6A 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A2BE0F6A10, 40 bytes long.
 Data: <`} &#190;&#162;   p&#241;&#204;&#191;&#162;   > 60 7D 0F BE A2 01 00 00 70 F1 CC BF A2 01 00 00 
{265} normal block at 0x000001A2BE0F7D10, 16 bytes long.
 Data: <0&#130; &#190;&#162;           > 30 82 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A2BE0F7450, 16 bytes long.
 Data: < &#130; &#190;&#162;           > 08 82 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A2BE0F1210, 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 0x000001A2BE0F7860, 16 bytes long.
 Data: <&#224;  &#190;&#162;           > E0 81 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A2BE0F81E0, 992 bytes long.
 Data: <`x &#190;&#162;      &#190;&#162;   > 60 78 0F BE A2 01 00 00 10 12 0F BE A2 01 00 00 
{97} normal block at 0x000001A2BE0F0F10, 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 0x000001A2BE0EF2D0, 16 bytes long.
 Data: <&#240;0 &#190;&#162;           > F0 30 0F BE A2 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001A2BE0F30F0, 40 bytes long.
 Data: <&#208;&#242; &#190;&#162;      &#190;&#162;   > D0 F2 0E BE A2 01 00 00 10 0F 0F BE A2 01 00 00 
{74} normal block at 0x000001A2BE0EEEC0, 16 bytes long.
 Data: < &#234;@&#156;&#246;           > 80 EA 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001A2BE0EF780, 16 bytes long.
 Data: <@&#233;@&#156;&#246;           > 40 E9 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A2BE0EF1E0, 16 bytes long.
 Data: <&#248;W=&#156;&#246;           > F8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A2BE0EEE70, 16 bytes long.
 Data: <&#216;W=&#156;&#246;           > D8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A2BE0EF4B0, 16 bytes long.
 Data: <P =&#156;&#246;           > 50 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A2BE0EEA10, 16 bytes long.
 Data: <0 =&#156;&#246;           > 30 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A2BE0EEF10, 16 bytes long.
 Data: <&#224; =&#156;&#246;           > E0 02 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A2BE0EE9C0, 16 bytes long.
 Data: <  =&#156;&#246;           > 10 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A2BE0EE970, 16 bytes long.
 Data: <p =&#156;&#246;           > 70 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A2BE0EED80, 16 bytes long.
 Data: < &#192;;&#156;&#246;           > 18 C0 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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