Task 38621774

Name HIF2A_2_A41_A38_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND9046_1
Workunit 31572293
Created 20 Apr 2026, 11:20:12 UTC
Sent 20 Apr 2026, 11:20:16 UTC
Report deadline 25 Apr 2026, 11:20:16 UTC
Received 21 Apr 2026, 21:04:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 8 hours 18 min 45 sec
CPU time 7 hours 44 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,172.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 402.42 MB
Peak swap size 3.39 GB
Peak disk usage 4.11 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:49:18 (3064): wrapper (7.9.26016): starting
14:49:18 (3064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A38_0.pdb
QB_A41_A38_0.xml
QB_A41_A38.inpcrd
QB_A41_A38_input.yaml
QB_A41_A38.pdb
QB_A41_A38.prmtop
QB_A41_A38_sys.xml
run.bat
run.sh
14:49:20 (3064): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:49:20 (3064): 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
23:03:32 (3064): C:/Windows/system32/cmd.exe exited; CPU time 27888.187500
23:03:32 (3064): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 341780255 bytes.
Dumping objects ->
{3835132} normal block at 0x0000022779D40E20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x0000022779D41520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x0000022779D40B80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x0000022779D414B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x0000022779D41360, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x00000227782B0A40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x00000227782AFB30, 145 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) : {3835043} normal block at 0x00000227782771A0, 8 bytes long.
 Data: <  $x'   > 00 00 24 78 27 02 00 00 
{3834495} normal block at 0x00000227782AF7F0, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000022778276BB0, 8 bytes long.
 Data: <&#176;%+x'   > B0 25 2B 78 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000227782813C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002277826B390, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000022778282400, 16 bytes long.
 Data: <h:(x'           > 68 3A 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000227782823B0, 16 bytes long.
 Data: <@:(x'           > 40 3A 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002277827D470, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000227782829F0, 16 bytes long.
 Data: < :(x'           > 18 3A 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022778282360, 16 bytes long.
 Data: <&#240;9(x'           > F0 39 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022778282900, 16 bytes long.
 Data: <&#200;9(x'           > C8 39 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000227782829A0, 16 bytes long.
 Data: <&#160;9(x'           > A0 39 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002277827B7D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000022778282270, 16 bytes long.
 Data: <h`&x'           > 68 60 26 78 27 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002277827D590, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000022778282220, 16 bytes long.
 Data: <@`&x'           > 40 60 26 78 27 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022778283120, 16 bytes long.
 Data: < `&x'           > 18 60 26 78 27 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000227782830D0, 16 bytes long.
 Data: <&#240;_&x'           > F0 5F 26 78 27 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022778282310, 16 bytes long.
 Data: <&#200;_&x'           > C8 5F 26 78 27 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022778282720, 16 bytes long.
 Data: <&#160;_&x'           > A0 5F 26 78 27 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022778282630, 16 bytes long.
 Data: <x_&x'           > 78 5F 26 78 27 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002277827DBF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000022778282E00, 16 bytes long.
 Data: <P_&x'           > 50 5F 26 78 27 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022778265F50, 320 bytes long.
 Data: < .(x'   &#240;&#219;'x'   > 00 2E 28 78 27 02 00 00 F0 DB 27 78 27 02 00 00 
{273} normal block at 0x0000022778282AE0, 16 bytes long.
 Data: < 9(x'           > 80 39 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022778282540, 16 bytes long.
 Data: <X9(x'           > 58 39 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002277827D4D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000022778282A90, 16 bytes long.
 Data: <09(x'           > 30 39 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002277827D230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000022778282A40, 16 bytes long.
 Data: <x8(x'           > 78 38 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022778282D60, 16 bytes long.
 Data: <P8(x'           > 50 38 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022778283030, 16 bytes long.
 Data: <(8(x'           > 28 38 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022778282EA0, 16 bytes long.
 Data: < 8(x'           > 00 38 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022778283080, 16 bytes long.
 Data: <&#216;7(x'           > D8 37 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022778282D10, 16 bytes long.
 Data: <&#176;7(x'           > B0 37 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000227782825E0, 16 bytes long.
 Data: <0&#188;'x'           > 30 BC 27 78 27 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002277827BC30, 40 bytes long.
 Data: <&#224;%(x'   @ +x'   > E0 25 28 78 27 02 00 00 40 0A 2B 78 27 02 00 00 
{259} normal block at 0x0000022778282770, 16 bytes long.
 Data: < 7(x'           > 90 37 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022778282C70, 16 bytes long.
 Data: <h7(x'           > 68 37 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002277827D1D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000022778282590, 16 bytes long.
 Data: <@7(x'           > 40 37 28 78 27 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022778283740, 992 bytes long.
 Data: < %(x'   &#208;&#209;'x'   > 90 25 28 78 27 02 00 00 D0 D1 27 78 27 02 00 00 
{91} normal block at 0x000002277827D0B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000022778276E30, 16 bytes long.
 Data: <&#192;&#187;'x'           > C0 BB 27 78 27 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002277827BBC0, 40 bytes long.
 Data: <0n'x'   &#176;&#208;'x'   > 30 6E 27 78 27 02 00 00 B0 D0 27 78 27 02 00 00 
{68} normal block at 0x00000227782773D0, 16 bytes long.
 Data: < &#234;	i&#247;           > 80 EA 09 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022778276B60, 16 bytes long.
 Data: <@&#233;	i&#247;           > 40 E9 09 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022778277150, 16 bytes long.
 Data: <&#248;W i&#247;           > F8 57 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022778276AC0, 16 bytes long.
 Data: <&#216;W i&#247;           > D8 57 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022778277380, 16 bytes long.
 Data: <P  i&#247;           > 50 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022778276A70, 16 bytes long.
 Data: <0  i&#247;           > 30 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022778276CA0, 16 bytes long.
 Data: <&#224;  i&#247;           > E0 02 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022778276D90, 16 bytes long.
 Data: <   i&#247;           > 10 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000227782765C0, 16 bytes long.
 Data: <p  i&#247;           > 70 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000227782770B0, 16 bytes long.
 Data: < &#192; i&#247;           > 18 C0 04 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra