Task 38619342

Name HIF2A_2_A39_A17_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND9276_0
Workunit 31570717
Created 18 Apr 2026, 21:06:38 UTC
Sent 18 Apr 2026, 21:06:44 UTC
Report deadline 23 Apr 2026, 21:06:44 UTC
Received 20 Apr 2026, 19:29:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625820
Run time 3 hours 59 min 4 sec
CPU time 3 hours 32 min 35 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 474.68 MB
Peak swap size 12.52 GB
Peak disk usage 3.35 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:27:36 (6292): wrapper (7.9.26016): starting
10:27:36 (6292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A17_0.pdb
QB_A39_A17_0.xml
QB_A39_A17.inpcrd
QB_A39_A17_input.yaml
QB_A39_A17.pdb
QB_A39_A17.prmtop
QB_A39_A17_sys.xml
run.bat
run.sh
10:27:37 (6292): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:27:37 (6292): 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
14:28:09 (6292): C:/Windows/system32/cmd.exe exited; CPU time 12755.031250
14:28:09 (6292): 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: 175861326 bytes.
Dumping objects ->
{3835257} normal block at 0x00000196762B0D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x00000196762B1640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000196762B1330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x00000196762B0A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x00000196762B0DF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x000001967635B340, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000001967635C4B0, 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) : {3835168} normal block at 0x00000196746E6830, 8 bytes long.
 Data: <  ht&#150;   > 00 00 68 74 96 01 00 00 
{3834550} normal block at 0x000001967635C690, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000196746E67E0, 8 bytes long.
 Data: <p Dv&#150;   > 70 80 44 76 96 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000196746EC320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000196746D5C70, 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 0x00000196746F1260, 16 bytes long.
 Data: <&#216;6ot&#150;           > D8 36 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000196746F13A0, 16 bytes long.
 Data: <&#176;6ot&#150;           > B0 36 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000196746EC830, 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 0x00000196746F11C0, 16 bytes long.
 Data: < 6ot&#150;           > 88 36 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000196746F14E0, 16 bytes long.
 Data: <`6ot&#150;           > 60 36 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000196746F1E90, 16 bytes long.
 Data: <86ot&#150;           > 38 36 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000196746F10D0, 16 bytes long.
 Data: < 6ot&#150;           > 10 36 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000196746EB5B0, 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 0x00000196746F1DA0, 16 bytes long.
 Data: < \mt&#150;           > 08 5C 6D 74 96 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000196746ED370, 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 0x00000196746F1AD0, 16 bytes long.
 Data: <&#224;[mt&#150;           > E0 5B 6D 74 96 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000196746F1800, 16 bytes long.
 Data: <&#184;[mt&#150;           > B8 5B 6D 74 96 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000196746F1170, 16 bytes long.
 Data: < [mt&#150;           > 90 5B 6D 74 96 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000196746F1C60, 16 bytes long.
 Data: <h[mt&#150;           > 68 5B 6D 74 96 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000196746F17B0, 16 bytes long.
 Data: <@[mt&#150;           > 40 5B 6D 74 96 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000196746F1760, 16 bytes long.
 Data: < [mt&#150;           > 18 5B 6D 74 96 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000196746ED190, 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 0x00000196746F1030, 16 bytes long.
 Data: <&#240;Zmt&#150;           > F0 5A 6D 74 96 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000196746D5AF0, 320 bytes long.
 Data: <0 ot&#150;    &#209;nt&#150;   > 30 10 6F 74 96 01 00 00 90 D1 6E 74 96 01 00 00 
{270} normal block at 0x00000196746F1350, 16 bytes long.
 Data: <&#240;5ot&#150;           > F0 35 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000196746F1490, 16 bytes long.
 Data: <&#200;5ot&#150;           > C8 35 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000196746EC590, 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 0x00000196746F1210, 16 bytes long.
 Data: <&#160;5ot&#150;           > A0 35 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000196746ED310, 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 0x00000196746F13F0, 16 bytes long.
 Data: <&#232;4ot&#150;           > E8 34 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000196746F1710, 16 bytes long.
 Data: <&#192;4ot&#150;           > C0 34 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000196746F1B70, 16 bytes long.
 Data: < 4ot&#150;           > 98 34 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000196746F1DF0, 16 bytes long.
 Data: <p4ot&#150;           > 70 34 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000196746F1670, 16 bytes long.
 Data: <H4ot&#150;           > 48 34 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000196746F1CB0, 16 bytes long.
 Data: < 4ot&#150;           > 20 34 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000196746F1B20, 16 bytes long.
 Data: <&#192;&#177;nt&#150;           > C0 B1 6E 74 96 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000196746EB1C0, 40 bytes long.
 Data: <  ot&#150;   @&#179;5v&#150;   > 20 1B 6F 74 96 01 00 00 40 B3 35 76 96 01 00 00 
{256} normal block at 0x00000196746F19E0, 16 bytes long.
 Data: < 4ot&#150;           > 00 34 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000196746F1120, 16 bytes long.
 Data: <&#216;3ot&#150;           > D8 33 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000196746ECA70, 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 0x00000196746F1D00, 16 bytes long.
 Data: <&#176;3ot&#150;           > B0 33 6F 74 96 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000196746F33B0, 992 bytes long.
 Data: <  ot&#150;   p&#202;nt&#150;   > 00 1D 6F 74 96 01 00 00 70 CA 6E 74 96 01 00 00 
{88} normal block at 0x00000196746ED2B0, 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 0x00000196746E6D30, 16 bytes long.
 Data: <@&#181;nt&#150;           > 40 B5 6E 74 96 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000196746EB540, 40 bytes long.
 Data: <0mnt&#150;   &#176;&#210;nt&#150;   > 30 6D 6E 74 96 01 00 00 B0 D2 6E 74 96 01 00 00 
{65} normal block at 0x00000196746E6790, 16 bytes long.
 Data: < &#234;b<&#246;           > 80 EA 62 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000196746E70F0, 16 bytes long.
 Data: <@&#233;b<&#246;           > 40 E9 62 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000196746E6560, 16 bytes long.
 Data: <&#248;W_<&#246;           > F8 57 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000196746E6470, 16 bytes long.
 Data: <&#216;W_<&#246;           > D8 57 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000196746E6600, 16 bytes long.
 Data: <P _<&#246;           > 50 04 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000196746E71E0, 16 bytes long.
 Data: <0 _<&#246;           > 30 04 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000196746E7190, 16 bytes long.
 Data: <&#224; _<&#246;           > E0 02 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000196746E6740, 16 bytes long.
 Data: <  _<&#246;           > 10 04 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000196746E6D80, 16 bytes long.
 Data: <p _<&#246;           > 70 04 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000196746E6380, 16 bytes long.
 Data: < &#192;]<&#246;           > 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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