Task 38625198

Name HIF2A_2_A34_A04_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND4962_0
Workunit 31575465
Created 23 Apr 2026, 11:15:43 UTC
Sent 23 Apr 2026, 11:15:46 UTC
Report deadline 28 Apr 2026, 11:15:46 UTC
Received 23 Apr 2026, 13:10:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622645
Run time 1 hours 54 min 30 sec
CPU time 1 hours 54 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,098.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 478.73 MB
Peak swap size 6.58 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:16:44 (3176): wrapper (7.9.26016): starting
13:16:44 (3176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
13:16:45 (3176): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:16:45 (3176): 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\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:\ProgramData\BOINC\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
15:09:51 (3176): C:/Windows/system32/cmd.exe exited; CPU time 6874.703125
15:09:51 (3176): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 122745085 bytes.
Dumping objects ->
{3835275} normal block at 0x000001D6CF42A1F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001D6CF42A420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001D6CF404F90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x000001D6CF404F20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001D6CF405620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x000001D6D10DB850, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000001D6D10EEA80, 102 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 0x000001D6CF3FDB00, 8 bytes long.
 Data: <  &#133;&#207;&#214;   > 00 00 85 CF D6 01 00 00 
{3834568} normal block at 0x000001D6D10EF0B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001D6CF3FDBA0, 8 bytes long.
 Data: < &#217;>&#207;&#214;   > 10 D9 3E CF D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D6CF3F15C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D6CF3F2390, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001D6CF406300, 16 bytes long.
 Data: < n@&#207;&#214;           > 18 6E 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D6CF406760, 16 bytes long.
 Data: <&#240;m@&#207;&#214;           > F0 6D 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D6CF4017F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001D6CF405B80, 16 bytes long.
 Data: <&#200;m@&#207;&#214;           > C8 6D 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D6CF405B30, 16 bytes long.
 Data: <&#160;m@&#207;&#214;           > A0 6D 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D6CF406490, 16 bytes long.
 Data: <xm@&#207;&#214;           > 78 6D 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D6CF406A80, 16 bytes long.
 Data: <Pm@&#207;&#214;           > 50 6D 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D6CF405070, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001D6CF405BD0, 16 bytes long.
 Data: <  @&#207;&#214;           > 88 0E 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D6CF401E50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001D6CF4062B0, 16 bytes long.
 Data: <` @&#207;&#214;           > 60 0E 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D6CF405DB0, 16 bytes long.
 Data: <8 @&#207;&#214;           > 38 0E 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D6CF405C70, 16 bytes long.
 Data: <  @&#207;&#214;           > 10 0E 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D6CF406990, 16 bytes long.
 Data: <&#232; @&#207;&#214;           > E8 0D 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D6CF406710, 16 bytes long.
 Data: <&#192; @&#207;&#214;           > C0 0D 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D6CF405D10, 16 bytes long.
 Data: <  @&#207;&#214;           > 98 0D 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D6CF401670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001D6CF405E50, 16 bytes long.
 Data: <p @&#207;&#214;           > 70 0D 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D6CF400D70, 320 bytes long.
 Data: <P^@&#207;&#214;   p @&#207;&#214;   > 50 5E 40 CF D6 01 00 00 70 16 40 CF D6 01 00 00 
{275} normal block at 0x000001D6CF406120, 16 bytes long.
 Data: <0m@&#207;&#214;           > 30 6D 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D6CF405CC0, 16 bytes long.
 Data: < m@&#207;&#214;           > 08 6D 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D6CF401790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001D6CF405C20, 16 bytes long.
 Data: <&#224;l@&#207;&#214;           > E0 6C 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D6CF401AF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001D6CF406670, 16 bytes long.
 Data: <(l@&#207;&#214;           > 28 6C 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D6CF4061C0, 16 bytes long.
 Data: < l@&#207;&#214;           > 00 6C 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D6CF406210, 16 bytes long.
 Data: <&#216;k@&#207;&#214;           > D8 6B 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D6CF406940, 16 bytes long.
 Data: <&#176;k@&#207;&#214;           > B0 6B 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D6CF406350, 16 bytes long.
 Data: < k@&#207;&#214;           > 88 6B 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D6CF4066C0, 16 bytes long.
 Data: <`k@&#207;&#214;           > 60 6B 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D6CF406440, 16 bytes long.
 Data: <0R@&#207;&#214;           > 30 52 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D6CF405230, 40 bytes long.
 Data: <@d@&#207;&#214;   P&#184; &#209;&#214;   > 40 64 40 CF D6 01 00 00 50 B8 0D D1 D6 01 00 00 
{261} normal block at 0x000001D6CF4068F0, 16 bytes long.
 Data: <@k@&#207;&#214;           > 40 6B 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D6CF406850, 16 bytes long.
 Data: < k@&#207;&#214;           > 18 6B 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D6CF401A90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001D6CF4068A0, 16 bytes long.
 Data: <&#240;j@&#207;&#214;           > F0 6A 40 CF D6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D6CF406AF0, 992 bytes long.
 Data: <&#160;h@&#207;&#214;     @&#207;&#214;   > A0 68 40 CF D6 01 00 00 90 1A 40 CF D6 01 00 00 
{93} normal block at 0x000001D6CF401910, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001D6CF3FE280, 16 bytes long.
 Data: < &#200;>&#207;&#214;           > 80 C8 3E CF D6 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D6CF3EC880, 40 bytes long.
 Data: < &#226;?&#207;&#214;     @&#207;&#214;   > 80 E2 3F CF D6 01 00 00 10 19 40 CF D6 01 00 00 
{70} normal block at 0x000001D6CF3FDE70, 16 bytes long.
 Data: < &#234;w&#145;&#247;           > 80 EA 77 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D6CF3FD6F0, 16 bytes long.
 Data: <@&#233;w&#145;&#247;           > 40 E9 77 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D6CF3FE190, 16 bytes long.
 Data: <&#248;Wt&#145;&#247;           > F8 57 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D6CF3FE1E0, 16 bytes long.
 Data: <&#216;Wt&#145;&#247;           > D8 57 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D6CF3FDF10, 16 bytes long.
 Data: <P t&#145;&#247;           > 50 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D6CF3FDCE0, 16 bytes long.
 Data: <0 t&#145;&#247;           > 30 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D6CF3FD920, 16 bytes long.
 Data: <&#224; t&#145;&#247;           > E0 02 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D6CF3FDEC0, 16 bytes long.
 Data: <  t&#145;&#247;           > 10 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D6CF3FD6A0, 16 bytes long.
 Data: <p t&#145;&#247;           > 70 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D6CF3FD3D0, 16 bytes long.
 Data: < &#192;r&#145;&#247;           > 18 C0 72 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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