Task 38616809

Name HIF2A_2_A37_A07_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND2945_0
Workunit 31568581
Created 17 Apr 2026, 23:10:37 UTC
Sent 17 Apr 2026, 23:10:52 UTC
Report deadline 22 Apr 2026, 23:10:52 UTC
Received 18 Apr 2026, 1:32:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 2 hours 20 min 40 sec
CPU time 2 hours 18 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,069.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.03 MB
Peak swap size 6.45 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:12:00 (8028): wrapper (7.9.26016): starting
19:12:00 (8028): 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
19:12:01 (8028): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:12:01 (8028): 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
21:31:50 (8028): C:/Windows/system32/cmd.exe exited; CPU time 8296.812500
21:31:50 (8028): 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: 138442551 bytes.
Dumping objects ->
{3835467} normal block at 0x000001E05B2A54F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x000001E05B2A5480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001E05B2A5410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x000001E05B2A52C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x000001E05B2A5720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x000001E05CF684B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x000001E05CFB9810, 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) : {3835378} normal block at 0x000001E05B29DAD0, 8 bytes long.
 Data: <  "[&#224;   > 00 00 22 5B E0 01 00 00 
{3834656} normal block at 0x000001E05CFB9130, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001E05B29DDA0, 8 bytes long.
 Data: < &#230;7[&#224;   > 20 E6 37 5B E0 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E05B291130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E05B291EA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E05B2A6710, 16 bytes long.
 Data: <&#248;o*[&#224;           > F8 6F 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E05B2A5EA0, 16 bytes long.
 Data: <&#208;o*[&#224;           > D0 6F 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E05B2A0240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E05B2A66C0, 16 bytes long.
 Data: <&#168;o*[&#224;           > A8 6F 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E05B2A6670, 16 bytes long.
 Data: < o*[&#224;           > 80 6F 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E05B2A6080, 16 bytes long.
 Data: <Xo*[&#224;           > 58 6F 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E05B2A61C0, 16 bytes long.
 Data: <0o*[&#224;           > 30 6F 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E05B2A5170, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E05B2A6030, 16 bytes long.
 Data: <8 )[&#224;           > 38 0C 29 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E05B2A04E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E05B2A6620, 16 bytes long.
 Data: <  )[&#224;           > 10 0C 29 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E05B2A65D0, 16 bytes long.
 Data: <&#232; )[&#224;           > E8 0B 29 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E05B2A6B20, 16 bytes long.
 Data: <&#192; )[&#224;           > C0 0B 29 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E05B2A6A30, 16 bytes long.
 Data: <  )[&#224;           > 98 0B 29 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E05B2A6AD0, 16 bytes long.
 Data: <p )[&#224;           > 70 0B 29 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E05B2A63A0, 16 bytes long.
 Data: <H )[&#224;           > 48 0B 29 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E05B29FEE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E05B2A6990, 16 bytes long.
 Data: <  )[&#224;           > 20 0B 29 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E05B290B20, 320 bytes long.
 Data: < i*[&#224;   &#224;&#254;)[&#224;   > 90 69 2A 5B E0 01 00 00 E0 FE 29 5B E0 01 00 00 
{276} normal block at 0x000001E05B2A60D0, 16 bytes long.
 Data: < o*[&#224;           > 10 6F 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E05B2A5D10, 16 bytes long.
 Data: <&#232;n*[&#224;           > E8 6E 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E05B29FBE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E05B2A5E50, 16 bytes long.
 Data: <&#192;n*[&#224;           > C0 6E 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E05B29FE80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E05B2A6940, 16 bytes long.
 Data: < n*[&#224;           > 08 6E 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E05B2A5F90, 16 bytes long.
 Data: <&#224;m*[&#224;           > E0 6D 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E05B2A6580, 16 bytes long.
 Data: <&#184;m*[&#224;           > B8 6D 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E05B2A6120, 16 bytes long.
 Data: < m*[&#224;           > 90 6D 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E05B2A5E00, 16 bytes long.
 Data: <hm*[&#224;           > 68 6D 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E05B2A6210, 16 bytes long.
 Data: <@m*[&#224;           > 40 6D 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E05B2A5F40, 16 bytes long.
 Data: <0S*[&#224;           > 30 53 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E05B2A5330, 40 bytes long.
 Data: <@_*[&#224;   &#176;&#132;&#246;\&#224;   > 40 5F 2A 5B E0 01 00 00 B0 84 F6 5C E0 01 00 00 
{262} normal block at 0x000001E05B2A6A80, 16 bytes long.
 Data: < m*[&#224;           > 20 6D 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E05B2A5EF0, 16 bytes long.
 Data: <&#248;l*[&#224;           > F8 6C 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E05B29FDC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E05B2A6530, 16 bytes long.
 Data: <&#208;l*[&#224;           > D0 6C 2A 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E05B2A6CD0, 992 bytes long.
 Data: <0e*[&#224;   &#192;&#253;)[&#224;   > 30 65 2A 5B E0 01 00 00 C0 FD 29 5B E0 01 00 00 
{94} normal block at 0x000001E05B2A06C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E05B29E480, 16 bytes long.
 Data: <@&#243;([&#224;           > 40 F3 28 5B E0 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E05B28F340, 40 bytes long.
 Data: < &#228;)[&#224;   &#192; *[&#224;   > 80 E4 29 5B E0 01 00 00 C0 06 2A 5B E0 01 00 00 
{71} normal block at 0x000001E05B29DD50, 16 bytes long.
 Data: < &#234;[f&#247;           > 80 EA 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E05B29E250, 16 bytes long.
 Data: <@&#233;[f&#247;           > 40 E9 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E05B29D8F0, 16 bytes long.
 Data: <&#248;WXf&#247;           > F8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E05B29E4D0, 16 bytes long.
 Data: <&#216;WXf&#247;           > D8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E05B29E430, 16 bytes long.
 Data: <P Xf&#247;           > 50 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E05B29DF30, 16 bytes long.
 Data: <0 Xf&#247;           > 30 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E05B29DD00, 16 bytes long.
 Data: <&#224; Xf&#247;           > E0 02 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E05B29E200, 16 bytes long.
 Data: <  Xf&#247;           > 10 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E05B29D710, 16 bytes long.
 Data: <p Xf&#247;           > 70 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E05B29E160, 16 bytes long.
 Data: < &#192;Vf&#247;           > 18 C0 56 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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