Task 38623160

Name HIF2A_2_A39_A31_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND4707_0
Workunit 31573816
Created 21 Apr 2026, 6:47:40 UTC
Sent 21 Apr 2026, 6:47:47 UTC
Report deadline 26 Apr 2026, 6:47:47 UTC
Received 21 Apr 2026, 9:35:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 559888
Run time 2 hours 47 min 34 sec
CPU time 2 hours 47 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 112,287.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.44 MB
Peak swap size 12.86 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:49:45 (42116): wrapper (7.9.26016): starting
07:49:46 (42116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A31_0.pdb
QB_A39_A31_0.xml
QB_A39_A31.inpcrd
QB_A39_A31_input.yaml
QB_A39_A31.pdb
QB_A39_A31.prmtop
QB_A39_A31_sys.xml
run.bat
run.sh
07:49:47 (42116): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:49:47 (42116): 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 'D:\Boinc\data\slots\32\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 'D:\Boinc\data\slots\32\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
10:34:54 (42116): C:/Windows/system32/cmd.exe exited; CPU time 10055.718750
10:34:54 (42116): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 221908982 bytes.
Dumping objects ->
{3835275} normal block at 0x000002267BA94760, 48 bytes long.
 Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835264} normal block at 0x000002267D8C5D80, 32 bytes long.
 Data: <HOME=D:\Boinc\da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835253} normal block at 0x000002267D8C5060, 32 bytes long.
 Data: <TMP=D:\Boinc\dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 74 
{3835242} normal block at 0x000002267D8C4E80, 32 bytes long.
 Data: <TEMP=D:\Boinc\da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835231} normal block at 0x000002267D8C5840, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835200} normal block at 0x000002267BA945A0, 48 bytes long.
 Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835189} normal block at 0x000002267D88D540, 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) : {3835186} normal block at 0x000002267BA8D7A0, 8 bytes long.
 Data: <  &#244;{&   > 00 00 F4 7B 26 02 00 00 
{3834563} normal block at 0x000002267D88C8C0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002267BA8CD00, 8 bytes long.
 Data: < &#215;&#167;{&   > 10 D7 A7 7B 26 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002267BA7F5C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002267BA819D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002267BA951A0, 16 bytes long.
 Data: <Hc&#169;{&           > 48 63 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002267BA95150, 16 bytes long.
 Data: < c&#169;{&           > 20 63 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002267BA912B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002267BA95F60, 16 bytes long.
 Data: <&#248;b&#169;{&           > F8 62 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002267BA95970, 16 bytes long.
 Data: <&#208;b&#169;{&           > D0 62 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002267BA95A10, 16 bytes long.
 Data: <&#168;b&#169;{&           > A8 62 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002267BA95EC0, 16 bytes long.
 Data: < b&#169;{&           > 80 62 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002267BA94840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002267BA950B0, 16 bytes long.
 Data: <h &#168;{&           > 68 12 A8 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002267BA90830, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002267BA95BF0, 16 bytes long.
 Data: <@ &#168;{&           > 40 12 A8 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002267BA957E0, 16 bytes long.
 Data: <  &#168;{&           > 18 12 A8 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002267BA95510, 16 bytes long.
 Data: <&#240; &#168;{&           > F0 11 A8 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002267BA95880, 16 bytes long.
 Data: <&#200; &#168;{&           > C8 11 A8 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002267BA95B50, 16 bytes long.
 Data: <&#160; &#168;{&           > A0 11 A8 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002267BA95B00, 16 bytes long.
 Data: <x &#168;{&           > 78 11 A8 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002267BA91250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002267BA95F10, 16 bytes long.
 Data: <P &#168;{&           > 50 11 A8 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002267BA81150, 320 bytes long.
 Data: < _&#169;{&   P &#169;{&   > 10 5F A9 7B 26 02 00 00 50 12 A9 7B 26 02 00 00 
{274} normal block at 0x000002267BA95830, 16 bytes long.
 Data: <`b&#169;{&           > 60 62 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002267BA95BA0, 16 bytes long.
 Data: <8b&#169;{&           > 38 62 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002267BA91010, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002267BA95E70, 16 bytes long.
 Data: < b&#169;{&           > 10 62 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002267BA90A10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002267BA95E20, 16 bytes long.
 Data: <Xa&#169;{&           > 58 61 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002267BA956A0, 16 bytes long.
 Data: <0a&#169;{&           > 30 61 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002267BA95100, 16 bytes long.
 Data: < a&#169;{&           > 08 61 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002267BA95DD0, 16 bytes long.
 Data: <&#224;`&#169;{&           > E0 60 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002267BA953D0, 16 bytes long.
 Data: <&#184;`&#169;{&           > B8 60 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002267BA95D80, 16 bytes long.
 Data: < `&#169;{&           > 90 60 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002267BA95D30, 16 bytes long.
 Data: <&#176;H&#169;{&           > B0 48 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002267BA948B0, 40 bytes long.
 Data: <0]&#169;{&   &#160;E&#169;{&   > 30 5D A9 7B 26 02 00 00 A0 45 A9 7B 26 02 00 00 
{260} normal block at 0x000002267BA95060, 16 bytes long.
 Data: <p`&#169;{&           > 70 60 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002267BA95380, 16 bytes long.
 Data: <H`&#169;{&           > 48 60 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002267BA91370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002267BA95C90, 16 bytes long.
 Data: < `&#169;{&           > 20 60 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002267BA96020, 992 bytes long.
 Data: < \&#169;{&   p &#169;{&   > 90 5C A9 7B 26 02 00 00 70 13 A9 7B 26 02 00 00 
{92} normal block at 0x000002267BA905F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002267BA8D840, 16 bytes long.
 Data: <&#192; &#169;{&           > C0 03 A9 7B 26 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002267BA903C0, 40 bytes long.
 Data: <@&#216;&#168;{&   &#240; &#169;{&   > 40 D8 A8 7B 26 02 00 00 F0 05 A9 7B 26 02 00 00 
{69} normal block at 0x000002267BA8D750, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 1A 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002267BA8DA70, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 1A 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002267BA8D570, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002267BA8D340, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002267BA8CDF0, 16 bytes long.
 Data: <P   &#247;           > 50 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002267BA8D160, 16 bytes long.
 Data: <0   &#247;           > 30 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002267BA8DB60, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002267BA8D700, 16 bytes long.
 Data: <    &#247;           > 10 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002267BA8D660, 16 bytes long.
 Data: <p   &#247;           > 70 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002267BA8D7F0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 15 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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