Task 38615108

Name HIF2A_2_A29_A37_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND0873_0
Workunit 31567414
Created 17 Apr 2026, 16:40:51 UTC
Sent 17 Apr 2026, 16:40:55 UTC
Report deadline 22 Apr 2026, 16:40:55 UTC
Received 17 Apr 2026, 18:18:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652094
Run time 1 hours 37 min 25 sec
CPU time 1 hours 37 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,487.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.16 MB
Peak swap size 12.63 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:41:54 (58312): wrapper (7.9.26016): starting
18:41:54 (58312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A37_0.pdb
QB_A29_A37_0.xml
QB_A29_A37.inpcrd
QB_A29_A37_input.yaml
QB_A29_A37.pdb
QB_A29_A37.prmtop
QB_A29_A37_sys.xml
run.bat
run.sh
18:41:55 (58312): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:41:55 (58312): 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
20:18:42 (58312): C:/Windows/system32/cmd.exe exited; CPU time 5832.609375
20:18:42 (58312): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 126272274 bytes.
Dumping objects ->
{3835544} normal block at 0x000001477DBC6920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x000001477DBC68B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001477DBC6B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835511} normal block at 0x000001477DBC6680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835500} normal block at 0x000001477DBC64C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835469} normal block at 0x000001477F9575B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835458} normal block at 0x000001477F96F3D0, 85 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) : {3835455} normal block at 0x000001477DBBECA0, 8 bytes long.
 Data: <  $~G   > 00 00 24 7E 47 01 00 00 
{3834683} normal block at 0x000001477F96EC50, 85 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 0x000001477DBBEF20, 8 bytes long.
 Data: <&#192;&#233;&#201;}G   > C0 E9 C9 7D 47 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001477DBB2000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001477DBB2B90, 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 0x000001477DBC7200, 16 bytes long.
 Data: <&#248; &#188;}G           > F8 80 BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001477DBC7110, 16 bytes long.
 Data: <&#208; &#188;}G           > D0 80 BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001477DBC2D70, 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 0x000001477DBC7390, 16 bytes long.
 Data: <&#168; &#188;}G           > A8 80 BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001477DBC70C0, 16 bytes long.
 Data: <  &#188;}G           > 80 80 BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001477DBC7070, 16 bytes long.
 Data: <X &#188;}G           > 58 80 BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001477DBC7020, 16 bytes long.
 Data: <0 &#188;}G           > 30 80 BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001477DBC6840, 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 0x000001477DBC71B0, 16 bytes long.
 Data: <  &#187;}G           > 88 13 BB 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001477DBC32B0, 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 0x000001477DBC72A0, 16 bytes long.
 Data: <` &#187;}G           > 60 13 BB 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001477DBC7430, 16 bytes long.
 Data: <8 &#187;}G           > 38 13 BB 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001477DBC6F80, 16 bytes long.
 Data: <  &#187;}G           > 10 13 BB 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001477DBC7340, 16 bytes long.
 Data: <&#232; &#187;}G           > E8 12 BB 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001477DBC7250, 16 bytes long.
 Data: <&#192; &#187;}G           > C0 12 BB 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001477DBC6F30, 16 bytes long.
 Data: <  &#187;}G           > 98 12 BB 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001477DBC2E90, 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 0x000001477DBC7A70, 16 bytes long.
 Data: <p &#187;}G           > 70 12 BB 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001477DBB1270, 320 bytes long.
 Data: <pz&#188;}G    .&#188;}G   > 70 7A BC 7D 47 01 00 00 90 2E BC 7D 47 01 00 00 
{275} normal block at 0x000001477DBC7750, 16 bytes long.
 Data: <  &#188;}G           > 10 80 BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001477DBC6E90, 16 bytes long.
 Data: <&#232; &#188;}G           > E8 7F BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001477DBC26B0, 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 0x000001477DBC6E40, 16 bytes long.
 Data: <&#192; &#188;}G           > C0 7F BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001477DBC2F50, 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 0x000001477DBC7570, 16 bytes long.
 Data: <  &#188;}G           > 08 7F BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001477DBC7BB0, 16 bytes long.
 Data: <&#224;~&#188;}G           > E0 7E BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001477DBC6DF0, 16 bytes long.
 Data: <&#184;~&#188;}G           > B8 7E BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001477DBC7160, 16 bytes long.
 Data: < ~&#188;}G           > 90 7E BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001477DBC7B60, 16 bytes long.
 Data: <h~&#188;}G           > 68 7E BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001477DBC7980, 16 bytes long.
 Data: <@~&#188;}G           > 40 7E BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001477DBC6DA0, 16 bytes long.
 Data: <&#208;g&#188;}G           > D0 67 BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001477DBC67D0, 40 bytes long.
 Data: <&#160;m&#188;}G   &#176;u&#149; G   > A0 6D BC 7D 47 01 00 00 B0 75 95 7F 47 01 00 00 
{261} normal block at 0x000001477DBC7930, 16 bytes long.
 Data: < ~&#188;}G           > 20 7E BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001477DBC78E0, 16 bytes long.
 Data: <&#248;}&#188;}G           > F8 7D BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001477DBC25F0, 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 0x000001477DBC7520, 16 bytes long.
 Data: <&#208;}&#188;}G           > D0 7D BC 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001477DBC7DD0, 992 bytes long.
 Data: < u&#188;}G   &#240;%&#188;}G   > 20 75 BC 7D 47 01 00 00 F0 25 BC 7D 47 01 00 00 
{93} normal block at 0x000001477DBC2C50, 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 0x000001477DBBEC50, 16 bytes long.
 Data: < &#196;&#186;}G           > 80 C4 BA 7D 47 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001477DBAC480, 40 bytes long.
 Data: <P&#236;&#187;}G   P,&#188;}G   > 50 EC BB 7D 47 01 00 00 50 2C BC 7D 47 01 00 00 
{70} normal block at 0x000001477DBBEED0, 16 bytes long.
 Data: < &#234;9&#220;&#247;           > 80 EA 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001477DBBF060, 16 bytes long.
 Data: <@&#233;9&#220;&#247;           > 40 E9 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001477DBBEB10, 16 bytes long.
 Data: <&#248;W6&#220;&#247;           > F8 57 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001477DBBEF70, 16 bytes long.
 Data: <&#216;W6&#220;&#247;           > D8 57 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001477DBBEE80, 16 bytes long.
 Data: <P 6&#220;&#247;           > 50 04 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001477DBBEAC0, 16 bytes long.
 Data: <0 6&#220;&#247;           > 30 04 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001477DBBF290, 16 bytes long.
 Data: <&#224; 6&#220;&#247;           > E0 02 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001477DBBF6A0, 16 bytes long.
 Data: <  6&#220;&#247;           > 10 04 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001477DBBF380, 16 bytes long.
 Data: <p 6&#220;&#247;           > 70 04 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001477DBBEA70, 16 bytes long.
 Data: < &#192;4&#220;&#247;           > 18 C0 34 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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