Task 38622758

Name HIF2A_2_A14_A05_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND0003_0
Workunit 31573470
Created 20 Apr 2026, 22:56:22 UTC
Sent 20 Apr 2026, 22:56:25 UTC
Report deadline 25 Apr 2026, 22:56:25 UTC
Received 21 Apr 2026, 8:50:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464557
Run time 2 hours 30 min 3 sec
CPU time 2 hours 30 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,075.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 402.65 MB
Peak swap size 3.40 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:20:20 (9420): wrapper (7.9.26016): starting
08:20:20 (9420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
08:20:21 (9420): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:20:21 (9420): 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:\BOINC\ProgramData\slots\1\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:\BOINC\ProgramData\slots\1\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
10:49:20 (9420): C:/Windows/system32/cmd.exe exited; CPU time 9003.890625
10:49:20 (9420): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 106619245 bytes.
Dumping objects ->
{3835241} normal block at 0x000001ABBBE81740, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835230} normal block at 0x000001ABBBE812E0, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835219} normal block at 0x000001ABBBE80EF0, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835208} normal block at 0x000001ABBBE81660, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835197} normal block at 0x000001ABBBE814A0, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835166} normal block at 0x000001ABBBF2C790, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835155} normal block at 0x000001ABBC044540, 160 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) : {3835152} normal block at 0x000001ABBA406ED0, 8 bytes long.
 Data: <  >&#186;&#171;   > 00 00 3E BA AB 01 00 00 
{3834548} normal block at 0x000001ABBC045340, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001ABBA406D90, 8 bytes long.
 Data: <&#224;Z&#232;&#187;&#171;   > E0 5A E8 BB AB 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001ABBA4120C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ABBA3F6300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001ABBA413BA0, 16 bytes long.
 Data: <hCA&#186;&#171;           > 68 43 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ABBA413B50, 16 bytes long.
 Data: <@CA&#186;&#171;           > 40 43 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ABBA40C370, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001ABBA413B00, 16 bytes long.
 Data: < CA&#186;&#171;           > 18 43 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ABBA413A60, 16 bytes long.
 Data: <&#240;BA&#186;&#171;           > F0 42 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ABBA413600, 16 bytes long.
 Data: <&#200;BA&#186;&#171;           > C8 42 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ABBA413CE0, 16 bytes long.
 Data: <&#160;BA&#186;&#171;           > A0 42 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ABBA40DF50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001ABBA413A10, 16 bytes long.
 Data: < b?&#186;&#171;           > 98 62 3F BA AB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ABBA40C0D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001ABBA413C40, 16 bytes long.
 Data: <pb?&#186;&#171;           > 70 62 3F BA AB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ABBA413510, 16 bytes long.
 Data: <Hb?&#186;&#171;           > 48 62 3F BA AB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ABBA4136A0, 16 bytes long.
 Data: < b?&#186;&#171;           > 20 62 3F BA AB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ABBA413920, 16 bytes long.
 Data: <&#248;a?&#186;&#171;           > F8 61 3F BA AB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ABBA4139C0, 16 bytes long.
 Data: <&#208;a?&#186;&#171;           > D0 61 3F BA AB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ABBA4134C0, 16 bytes long.
 Data: <&#168;a?&#186;&#171;           > A8 61 3F BA AB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ABBA40BBF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001ABBA413240, 16 bytes long.
 Data: < a?&#186;&#171;           > 80 61 3F BA AB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ABBA3F6180, 320 bytes long.
 Data: <@2A&#186;&#171;   &#240;&#187;@&#186;&#171;   > 40 32 41 BA AB 01 00 00 F0 BB 40 BA AB 01 00 00 
{271} normal block at 0x000001ABBA412ED0, 16 bytes long.
 Data: < BA&#186;&#171;           > 80 42 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ABBA413100, 16 bytes long.
 Data: <XBA&#186;&#171;           > 58 42 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ABBA40BDD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001ABBA413470, 16 bytes long.
 Data: <0BA&#186;&#171;           > 30 42 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ABBA40C2B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001ABBA413830, 16 bytes long.
 Data: <xAA&#186;&#171;           > 78 41 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ABBA413420, 16 bytes long.
 Data: <PAA&#186;&#171;           > 50 41 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ABBA413330, 16 bytes long.
 Data: <(AA&#186;&#171;           > 28 41 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ABBA412F20, 16 bytes long.
 Data: < AA&#186;&#171;           > 00 41 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ABBA4131F0, 16 bytes long.
 Data: <&#216;@A&#186;&#171;           > D8 40 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ABBA4138D0, 16 bytes long.
 Data: <&#176;@A&#186;&#171;           > B0 40 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001ABBA413790, 16 bytes long.
 Data: <@&#220;@&#186;&#171;           > 40 DC 40 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001ABBA40DC40, 40 bytes long.
 Data: < 7A&#186;&#171;    &#199;&#242;&#187;&#171;   > 90 37 41 BA AB 01 00 00 90 C7 F2 BB AB 01 00 00 
{257} normal block at 0x000001ABBA4130B0, 16 bytes long.
 Data: < @A&#186;&#171;           > 90 40 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001ABBA413970, 16 bytes long.
 Data: <h@A&#186;&#171;           > 68 40 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001ABBA40C4F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001ABBA413650, 16 bytes long.
 Data: <@@A&#186;&#171;           > 40 40 41 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001ABBA414040, 992 bytes long.
 Data: <P6A&#186;&#171;   &#240;&#196;@&#186;&#171;   > 50 36 41 BA AB 01 00 00 F0 C4 40 BA AB 01 00 00 
{89} normal block at 0x000001ABBA40C1F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001ABBA4075B0, 16 bytes long.
 Data: <&#240;&#225;@&#186;&#171;           > F0 E1 40 BA AB 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001ABBA40E1F0, 40 bytes long.
 Data: <&#176;u@&#186;&#171;   &#240;&#193;@&#186;&#171;   > B0 75 40 BA AB 01 00 00 F0 C1 40 BA AB 01 00 00 
{66} normal block at 0x000001ABBA406D40, 16 bytes long.
 Data: < &#234;&#180;&#158;&#247;           > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ABBA406E80, 16 bytes long.
 Data: <@&#233;&#180;&#158;&#247;           > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ABBA407150, 16 bytes long.
 Data: <&#248;W&#177;&#158;&#247;           > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ABBA407970, 16 bytes long.
 Data: <&#216;W&#177;&#158;&#247;           > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ABBA406F20, 16 bytes long.
 Data: <P &#177;&#158;&#247;           > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001ABBA4076A0, 16 bytes long.
 Data: <0 &#177;&#158;&#247;           > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001ABBA4071F0, 16 bytes long.
 Data: <&#224; &#177;&#158;&#247;           > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001ABBA407100, 16 bytes long.
 Data: <  &#177;&#158;&#247;           > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001ABBA4077E0, 16 bytes long.
 Data: <p &#177;&#158;&#247;           > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001ABBA406E30, 16 bytes long.
 Data: < &#192;&#175;&#158;&#247;           > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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