Task 38618050

Name HIF2A_2_A37_A07_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND6686_0
Workunit 31569605
Created 18 Apr 2026, 9:26:46 UTC
Sent 18 Apr 2026, 9:26:56 UTC
Report deadline 23 Apr 2026, 9:26:56 UTC
Received 19 Apr 2026, 2:16:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625820
Run time 3 hours 59 min 25 sec
CPU time 3 hours 32 min 45 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 472.07 MB
Peak swap size 12.53 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:13:49 (19156): wrapper (7.9.26016): starting
17:13:49 (19156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A07_0.pdb
QB_A37_A07_0.xml
QB_A37_A07.inpcrd
QB_A37_A07_input.yaml
QB_A37_A07.pdb
QB_A37_A07.prmtop
QB_A37_A07_sys.xml
run.bat
run.sh
17:13:50 (19156): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:13:50 (19156): 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
21:15:12 (19156): C:/Windows/system32/cmd.exe exited; CPU time 12765.500000
21:15:12 (19156): 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: 191256858 bytes.
Dumping objects ->
{3835257} normal block at 0x00000178E5DB0990, 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 0x00000178E5DB0D80, 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 0x00000178E5DB0D10, 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 0x00000178E5DB16B0, 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 0x00000178E5DB0CA0, 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 0x00000178E5E5BEC0, 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 0x00000178E5E5C550, 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 0x00000178E40D7000, 8 bytes long.
 Data: <   &#228;x   > 00 00 04 E4 78 01 00 00 
{3834550} normal block at 0x00000178E5E5C7D0, 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 0x00000178E40D6FB0, 8 bytes long.
 Data: <`|&#239;&#229;x   > 60 7C EF E5 78 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000178E40E0000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000178E40C5C70, 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 0x00000178E40E1AE0, 16 bytes long.
 Data: <H6 &#228;x           > 48 36 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000178E40E1720, 16 bytes long.
 Data: < 6 &#228;x           > 20 36 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000178E40DC940, 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 0x00000178E40E1680, 16 bytes long.
 Data: <&#248;5 &#228;x           > F8 35 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000178E40E1A90, 16 bytes long.
 Data: <&#208;5 &#228;x           > D0 35 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000178E40E1630, 16 bytes long.
 Data: <&#168;5 &#228;x           > A8 35 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000178E40E1A40, 16 bytes long.
 Data: < 5 &#228;x           > 80 35 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000178E40DB210, 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 0x00000178E40E19A0, 16 bytes long.
 Data: < \ &#228;x           > 08 5C 0C E4 78 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000178E40DC520, 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 0x00000178E40E15E0, 16 bytes long.
 Data: <&#224;[ &#228;x           > E0 5B 0C E4 78 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000178E40E1590, 16 bytes long.
 Data: <&#184;[ &#228;x           > B8 5B 0C E4 78 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000178E40E1D60, 16 bytes long.
 Data: < [ &#228;x           > 90 5B 0C E4 78 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000178E40E1130, 16 bytes long.
 Data: <h[ &#228;x           > 68 5B 0C E4 78 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000178E40E1310, 16 bytes long.
 Data: <@[ &#228;x           > 40 5B 0C E4 78 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000178E40E19F0, 16 bytes long.
 Data: < [ &#228;x           > 18 5B 0C E4 78 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000178E40DCDC0, 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 0x00000178E40E1DB0, 16 bytes long.
 Data: <&#240;Z &#228;x           > F0 5A 0C E4 78 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000178E40C5AF0, 320 bytes long.
 Data: <&#176;  &#228;x   &#192;&#205; &#228;x   > B0 1D 0E E4 78 01 00 00 C0 CD 0D E4 78 01 00 00 
{270} normal block at 0x00000178E40E10E0, 16 bytes long.
 Data: <`5 &#228;x           > 60 35 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000178E40E14A0, 16 bytes long.
 Data: <85 &#228;x           > 38 35 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000178E40DD000, 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 0x00000178E40E1450, 16 bytes long.
 Data: < 5 &#228;x           > 10 35 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000178E40DCD60, 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 0x00000178E40E1400, 16 bytes long.
 Data: <X4 &#228;x           > 58 34 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000178E40E1270, 16 bytes long.
 Data: <04 &#228;x           > 30 34 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000178E40E1950, 16 bytes long.
 Data: < 4 &#228;x           > 08 34 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000178E40E1220, 16 bytes long.
 Data: <&#224;3 &#228;x           > E0 33 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000178E40E1090, 16 bytes long.
 Data: <&#184;3 &#228;x           > B8 33 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000178E40E1900, 16 bytes long.
 Data: < 3 &#228;x           > 90 33 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000178E40E13B0, 16 bytes long.
 Data: <&#160;&#177; &#228;x           > A0 B1 0D E4 78 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000178E40DB1A0, 40 bytes long.
 Data: <&#176;  &#228;x   &#192;&#190;&#229;&#229;x   > B0 13 0E E4 78 01 00 00 C0 BE E5 E5 78 01 00 00 
{256} normal block at 0x00000178E40E1540, 16 bytes long.
 Data: <p3 &#228;x           > 70 33 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000178E40E1D10, 16 bytes long.
 Data: <H3 &#228;x           > 48 33 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000178E40DCD00, 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 0x00000178E40E18B0, 16 bytes long.
 Data: < 3 &#228;x           > 20 33 0E E4 78 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000178E40E3320, 992 bytes long.
 Data: <&#176;  &#228;x    &#205; &#228;x   > B0 18 0E E4 78 01 00 00 00 CD 0D E4 78 01 00 00 
{88} normal block at 0x00000178E40DCA60, 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 0x00000178E40D6D80, 16 bytes long.
 Data: <&#192;&#176; &#228;x           > C0 B0 0D E4 78 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000178E40DB0C0, 40 bytes long.
 Data: < m &#228;x   `&#202; &#228;x   > 80 6D 0D E4 78 01 00 00 60 CA 0D E4 78 01 00 00 
{65} normal block at 0x00000178E40D69C0, 16 bytes long.
 Data: < &#234;&#191;&#164;&#247;           > 80 EA BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000178E40D6E20, 16 bytes long.
 Data: <@&#233;&#191;&#164;&#247;           > 40 E9 BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000178E40D6420, 16 bytes long.
 Data: <&#248;W&#188;&#164;&#247;           > F8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000178E40D6CE0, 16 bytes long.
 Data: <&#216;W&#188;&#164;&#247;           > D8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000178E40D6E70, 16 bytes long.
 Data: <P &#188;&#164;&#247;           > 50 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000178E40D6EC0, 16 bytes long.
 Data: <0 &#188;&#164;&#247;           > 30 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000178E40D6C90, 16 bytes long.
 Data: <&#224; &#188;&#164;&#247;           > E0 02 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000178E40D6790, 16 bytes long.
 Data: <  &#188;&#164;&#247;           > 10 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000178E40D6970, 16 bytes long.
 Data: <p &#188;&#164;&#247;           > 70 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000178E40D6740, 16 bytes long.
 Data: < &#192;&#186;&#164;&#247;           > 18 C0 BA A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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