Task 38609304

Name hif2a_A11_A37_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND9524_0
Workunit 31562403
Created 14 Apr 2026, 22:41:13 UTC
Sent 14 Apr 2026, 22:41:19 UTC
Report deadline 19 Apr 2026, 22:41:19 UTC
Received 15 Apr 2026, 20:54:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 2 hours 19 min 19 sec
CPU time 2 hours 19 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 494.43 MB
Peak swap size 9.53 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:37:35 (18052): wrapper (7.9.26016): starting
20:37:35 (18052): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A37_0.pdb
QB_A11_A37_0.xml
QB_A11_A37.inpcrd
QB_A11_A37_input.yaml
QB_A11_A37.pdb
QB_A11_A37.prmtop
QB_A11_A37_sys.xml
run.bat
run.sh
20:37:36 (18052): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:37:36 (18052): 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
22:53:58 (18052): C:/Windows/system32/cmd.exe exited; CPU time 8359.687500
22:53:58 (18052): 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: 124588175 bytes.
Dumping objects ->
{3835531} normal block at 0x0000029A578B8730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000029A578B9220, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x0000029A578B8650, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x0000029A578B8F80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x0000029A55AC0050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x0000029A57865B40, 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) : {3835443} normal block at 0x0000029A55ABDB00, 8 bytes long.
 Data: <  &#245;U&#154;   > 00 00 F5 55 9A 02 00 00 
{3833967} normal block at 0x0000029A55ABDD80, 8 bytes long.
 Data: < &#216;&#170;U&#154;   > 00 D8 AA 55 9A 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000029A55AB1CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000029A55AAEF50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000029A55AC5D00, 16 bytes long.
 Data: <He&#172;U&#154;           > 48 65 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029A55AC5530, 16 bytes long.
 Data: < e&#172;U&#154;           > 20 65 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029A55AC1210, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000029A55AC5DA0, 16 bytes long.
 Data: <&#248;d&#172;U&#154;           > F8 64 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029A55AC5E40, 16 bytes long.
 Data: <&#208;d&#172;U&#154;           > D0 64 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029A55AC5A80, 16 bytes long.
 Data: <&#168;d&#172;U&#154;           > A8 64 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029A55AC5440, 16 bytes long.
 Data: < d&#172;U&#154;           > 80 64 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029A55AC0440, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000029A55AC6110, 16 bytes long.
 Data: <( &#171;U&#154;           > 28 02 AB 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029A55AC0E50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000029A55AC6160, 16 bytes long.
 Data: <  &#171;U&#154;           > 00 02 AB 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029A55AC53A0, 16 bytes long.
 Data: <&#216; &#171;U&#154;           > D8 01 AB 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029A55AC5B20, 16 bytes long.
 Data: <&#176; &#171;U&#154;           > B0 01 AB 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029A55AC5F30, 16 bytes long.
 Data: <  &#171;U&#154;           > 88 01 AB 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029A55AC59E0, 16 bytes long.
 Data: <` &#171;U&#154;           > 60 01 AB 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029A55AC58A0, 16 bytes long.
 Data: <8 &#171;U&#154;           > 38 01 AB 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029A55AC0C10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000029A55AC5760, 16 bytes long.
 Data: <  &#171;U&#154;           > 10 01 AB 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029A55AB0110, 320 bytes long.
 Data: <`W&#172;U&#154;     &#172;U&#154;   > 60 57 AC 55 9A 02 00 00 10 0C AC 55 9A 02 00 00 
{279} normal block at 0x0000029A55AC5800, 16 bytes long.
 Data: <`d&#172;U&#154;           > 60 64 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029A55AC6070, 16 bytes long.
 Data: <8d&#172;U&#154;           > 38 64 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029A55AC0910, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000029A55AC5350, 16 bytes long.
 Data: < d&#172;U&#154;           > 10 64 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029A55AC17B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000029A55AC54E0, 16 bytes long.
 Data: <Xc&#172;U&#154;           > 58 63 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029A55AC5580, 16 bytes long.
 Data: <0c&#172;U&#154;           > 30 63 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029A55AC6020, 16 bytes long.
 Data: < c&#172;U&#154;           > 08 63 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029A55AC5300, 16 bytes long.
 Data: <&#224;b&#172;U&#154;           > E0 62 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029A55AC5FD0, 16 bytes long.
 Data: <&#184;b&#172;U&#154;           > B8 62 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029A55AC5AD0, 16 bytes long.
 Data: < b&#172;U&#154;           > 90 62 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029A55AC5CB0, 16 bytes long.
 Data: <&#208; &#172;U&#154;           > D0 03 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029A55AC03D0, 40 bytes long.
 Data: <&#176;\&#172;U&#154;   @[&#134;W&#154;   > B0 5C AC 55 9A 02 00 00 40 5B 86 57 9A 02 00 00 
{265} normal block at 0x0000029A55AC5EE0, 16 bytes long.
 Data: <pb&#172;U&#154;           > 70 62 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029A55AC5D50, 16 bytes long.
 Data: <Hb&#172;U&#154;           > 48 62 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029A55AC0AF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000029A55AC5C60, 16 bytes long.
 Data: < b&#172;U&#154;           > 20 62 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029A55AC6220, 992 bytes long.
 Data: <`\&#172;U&#154;   &#240; &#172;U&#154;   > 60 5C AC 55 9A 02 00 00 F0 0A AC 55 9A 02 00 00 
{97} normal block at 0x0000029A55AC0C70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000029A55ABD4C0, 16 bytes long.
 Data: <&#240; &#172;U&#154;           > F0 02 AC 55 9A 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000029A55AC02F0, 40 bytes long.
 Data: <&#192;&#212;&#171;U&#154;   p &#172;U&#154;   > C0 D4 AB 55 9A 02 00 00 70 0C AC 55 9A 02 00 00 
{74} normal block at 0x0000029A55ABDCE0, 16 bytes long.
 Data: < &#234;`C&#247;           > 80 EA 60 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000029A55ABCF70, 16 bytes long.
 Data: <@&#233;`C&#247;           > 40 E9 60 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000029A55ABD420, 16 bytes long.
 Data: <&#248;W]C&#247;           > F8 57 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029A55ABDA10, 16 bytes long.
 Data: <&#216;W]C&#247;           > D8 57 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029A55ABDD30, 16 bytes long.
 Data: <P ]C&#247;           > 50 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029A55ABD3D0, 16 bytes long.
 Data: <0 ]C&#247;           > 30 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029A55ABD470, 16 bytes long.
 Data: <&#224; ]C&#247;           > E0 02 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029A55ABD650, 16 bytes long.
 Data: <  ]C&#247;           > 10 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029A55ABD510, 16 bytes long.
 Data: <p ]C&#247;           > 70 04 5D 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029A55ABD1F0, 16 bytes long.
 Data: < &#192;[C&#247;           > 18 C0 5B 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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