Task 38618819

Name HIF2A_2_A28_A06_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND8311_0
Workunit 31570258
Created 18 Apr 2026, 16:04:26 UTC
Sent 18 Apr 2026, 16:04:37 UTC
Report deadline 23 Apr 2026, 16:04:37 UTC
Received 19 Apr 2026, 1:48:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619891
Run time 2 hours 23 min 28 sec
CPU time 2 hours 23 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,318.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 473.98 MB
Peak swap size 11.03 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:26:18 (18196): wrapper (7.9.26016): starting
17:26:18 (18196): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A06_0.pdb
QB_A28_A06_0.xml
QB_A28_A06.inpcrd
QB_A28_A06_input.yaml
QB_A28_A06.pdb
QB_A28_A06.prmtop
QB_A28_A06_sys.xml
run.bat
run.sh
17:26:19 (18196): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:26:19 (18196): 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
19:47:41 (18196): C:/Windows/system32/cmd.exe exited; CPU time 8608.140625
19:47:41 (18196): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 183125333 bytes.
Dumping objects ->
{3835292} normal block at 0x000002E4AF7724C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x000002E4AF772DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000002E4AF7723E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835259} normal block at 0x000002E4AD295660, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000002E4AD2955F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835217} normal block at 0x000002E4AF770B50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835204} normal block at 0x000002E4AD28A330, 8 bytes long.
 Data: <  &#145;&#173;&#228;   > 00 00 91 AD E4 02 00 00 
{3833997} normal block at 0x000002E4AD28A100, 8 bytes long.
 Data: <&#160;&#199;&#139;&#175;&#228;   > A0 C7 8B AF E4 02 00 00 
..\zip\boinc_zip.cpp(122) : {330} normal block at 0x000002E4AD282280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x000002E4AD28C640, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{314} normal block at 0x000002E4AD298380, 16 bytes long.
 Data: <x&#149;)&#173;&#228;           > 78 95 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x000002E4AD298240, 16 bytes long.
 Data: <P&#149;)&#173;&#228;           > 50 95 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000002E4AD296B10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{311} normal block at 0x000002E4AD2981F0, 16 bytes long.
 Data: <(&#149;)&#173;&#228;           > 28 95 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000002E4AD298AB0, 16 bytes long.
 Data: < &#149;)&#173;&#228;           > 00 95 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000002E4AD2981A0, 16 bytes long.
 Data: <&#216;&#148;)&#173;&#228;           > D8 94 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000002E4AD298150, 16 bytes long.
 Data: <&#176;&#148;)&#173;&#228;           > B0 94 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000002E4AD295970, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{306} normal block at 0x000002E4AD298A60, 16 bytes long.
 Data: <8 (&#173;&#228;           > 38 11 28 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000002E4AD296930, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{304} normal block at 0x000002E4AD2980B0, 16 bytes long.
 Data: <  (&#173;&#228;           > 10 11 28 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002E4AD298060, 16 bytes long.
 Data: <&#232; (&#173;&#228;           > E8 10 28 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002E4AD298FB0, 16 bytes long.
 Data: <&#192; (&#173;&#228;           > C0 10 28 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002E4AD2987E0, 16 bytes long.
 Data: <  (&#173;&#228;           > 98 10 28 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002E4AD298740, 16 bytes long.
 Data: <p (&#173;&#228;           > 70 10 28 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002E4AD298A10, 16 bytes long.
 Data: <H (&#173;&#228;           > 48 10 28 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002E4AD296210, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{296} normal block at 0x000002E4AD2988D0, 16 bytes long.
 Data: <  (&#173;&#228;           > 20 10 28 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002E4AD281020, 320 bytes long.
 Data: <&#208; )&#173;&#228;    b)&#173;&#228;   > D0 88 29 AD E4 02 00 00 10 62 29 AD E4 02 00 00 
{294} normal block at 0x000002E4AD298420, 16 bytes long.
 Data: < &#148;)&#173;&#228;           > 90 94 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002E4AD298330, 16 bytes long.
 Data: <h&#148;)&#173;&#228;           > 68 94 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002E4AD2968D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{291} normal block at 0x000002E4AD298D30, 16 bytes long.
 Data: <@&#148;)&#173;&#228;           > 40 94 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002E4AD2965D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{289} normal block at 0x000002E4AD298970, 16 bytes long.
 Data: < &#147;)&#173;&#228;           > 88 93 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002E4AD2983D0, 16 bytes long.
 Data: <`&#147;)&#173;&#228;           > 60 93 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002E4AD298F10, 16 bytes long.
 Data: <8&#147;)&#173;&#228;           > 38 93 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002E4AD298EC0, 16 bytes long.
 Data: < &#147;)&#173;&#228;           > 10 93 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002E4AD298560, 16 bytes long.
 Data: <&#232;&#146;)&#173;&#228;           > E8 92 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002E4AD298F60, 16 bytes long.
 Data: <&#192;&#146;)&#173;&#228;           > C0 92 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002E4AD2986F0, 16 bytes long.
 Data: <&#176;W)&#173;&#228;           > B0 57 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002E4AD2957B0, 40 bytes long.
 Data: <&#240;&#134;)&#173;&#228;   P w&#175;&#228;   > F0 86 29 AD E4 02 00 00 50 0B 77 AF E4 02 00 00 
{280} normal block at 0x000002E4AD298920, 16 bytes long.
 Data: <&#160;&#146;)&#173;&#228;           > A0 92 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002E4AD2989C0, 16 bytes long.
 Data: <x&#146;)&#173;&#228;           > 78 92 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002E4AD296570, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{277} normal block at 0x000002E4AD298E70, 16 bytes long.
 Data: <P&#146;)&#173;&#228;           > 50 92 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002E4AD299250, 992 bytes long.
 Data: <p&#142;)&#173;&#228;   pe)&#173;&#228;   > 70 8E 29 AD E4 02 00 00 70 65 29 AD E4 02 00 00 
{112} normal block at 0x000002E4AD296330, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{111} normal block at 0x000002E4AD2898E0, 16 bytes long.
 Data: < Y)&#173;&#228;           > 00 59 29 AD E4 02 00 00 00 00 00 00 00 00 00 00 
{110} normal block at 0x000002E4AD295900, 40 bytes long.
 Data: <&#224; (&#173;&#228;   0c)&#173;&#228;   > E0 98 28 AD E4 02 00 00 30 63 29 AD E4 02 00 00 
{89} normal block at 0x000002E4AD28A470, 16 bytes long.
 Data: < &#234;&#202;A&#247;           > 80 EA CA 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002E4AD28A060, 16 bytes long.
 Data: <@&#233;&#202;A&#247;           > 40 E9 CA 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002E4AD28A740, 16 bytes long.
 Data: <&#248;W&#199;A&#247;           > F8 57 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002E4AD28A6F0, 16 bytes long.
 Data: <&#216;W&#199;A&#247;           > D8 57 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002E4AD28A6A0, 16 bytes long.
 Data: <P &#199;A&#247;           > 50 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002E4AD289D90, 16 bytes long.
 Data: <0 &#199;A&#247;           > 30 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002E4AD289890, 16 bytes long.
 Data: <&#224; &#199;A&#247;           > E0 02 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002E4AD28A790, 16 bytes long.
 Data: <  &#199;A&#247;           > 10 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002E4AD28A010, 16 bytes long.
 Data: <p &#199;A&#247;           > 70 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002E4AD289C50, 16 bytes long.
 Data: < &#192;&#197;A&#247;           > 18 C0 C5 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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