Task 38613117

Name hif2a_A39_A21_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND5389_0
Workunit 31565649
Created 16 Apr 2026, 16:06:55 UTC
Sent 16 Apr 2026, 16:06:58 UTC
Report deadline 21 Apr 2026, 16:06:58 UTC
Received 16 Apr 2026, 19:29:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639933
Run time 3 hours 5 min 21 sec
CPU time 2 hours 57 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,204.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 458.64 MB
Peak swap size 6.49 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:17:50 (6200): wrapper (7.9.26016): starting
18:17:50 (6200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A21_0.pdb
QB_A39_A21_0.xml
QB_A39_A21.inpcrd
QB_A39_A21_input.yaml
QB_A39_A21.pdb
QB_A39_A21.prmtop
QB_A39_A21_sys.xml
run.bat
run.sh
18:17:51 (6200): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:17:51 (6200): 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
21:28:48 (6200): C:/Windows/system32/cmd.exe exited; CPU time 10670.609375
21:28:48 (6200): 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: 174543317 bytes.
Dumping objects ->
{3835296} normal block at 0x0000023BD2984690, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x0000023BD29851F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x0000023BD2984460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835263} normal block at 0x0000023BD29850A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835252} normal block at 0x0000023BD0C908A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835221} normal block at 0x0000023BD2927070, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000023BD293EAF0, 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) : {3835207} normal block at 0x0000023BD0C8D180, 8 bytes long.
 Data: <  &#198;&#208;;   > 00 00 C6 D0 3B 02 00 00 
{3834575} normal block at 0x0000023BD293E990, 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 0x0000023BD0C8D950, 8 bytes long.
 Data: < &#215;&#199;&#208;;   > 00 D7 C7 D0 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023BD0C813B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023BD0C823C0, 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 0x0000023BD0C956B0, 16 bytes long.
 Data: <&#184;g&#201;&#208;;           > B8 67 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023BD0C960B0, 16 bytes long.
 Data: < g&#201;&#208;;           > 90 67 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023BD0C914D0, 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 0x0000023BD0C962E0, 16 bytes long.
 Data: <hg&#201;&#208;;           > 68 67 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023BD0C96380, 16 bytes long.
 Data: <@g&#201;&#208;;           > 40 67 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023BD0C957A0, 16 bytes long.
 Data: < g&#201;&#208;;           > 18 67 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023BD0C96150, 16 bytes long.
 Data: <&#240;f&#201;&#208;;           > F0 66 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023BD0C90360, 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 0x0000023BD0C961A0, 16 bytes long.
 Data: <&#184;&#180;&#199;&#208;;           > B8 B4 C7 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023BD0C91410, 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 0x0000023BD0C95930, 16 bytes long.
 Data: < &#180;&#199;&#208;;           > 90 B4 C7 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023BD0C96060, 16 bytes long.
 Data: <h&#180;&#199;&#208;;           > 68 B4 C7 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023BD0C955C0, 16 bytes long.
 Data: <@&#180;&#199;&#208;;           > 40 B4 C7 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023BD0C958E0, 16 bytes long.
 Data: < &#180;&#199;&#208;;           > 18 B4 C7 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023BD0C95570, 16 bytes long.
 Data: <&#240;&#179;&#199;&#208;;           > F0 B3 C7 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023BD0C95E80, 16 bytes long.
 Data: <&#200;&#179;&#199;&#208;;           > C8 B3 C7 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023BD0C91470, 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 0x0000023BD0C95A20, 16 bytes long.
 Data: <&#160;&#179;&#199;&#208;;           > A0 B3 C7 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023BD0C7B3A0, 320 bytes long.
 Data: < Z&#201;&#208;;   p &#201;&#208;;   > 20 5A C9 D0 3B 02 00 00 70 14 C9 D0 3B 02 00 00 
{276} normal block at 0x0000023BD0C95980, 16 bytes long.
 Data: <&#208;f&#201;&#208;;           > D0 66 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023BD0C95F70, 16 bytes long.
 Data: <&#168;f&#201;&#208;;           > A8 66 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023BD0C90CF0, 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 0x0000023BD0C95C00, 16 bytes long.
 Data: < f&#201;&#208;;           > 80 66 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023BD0C91890, 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 0x0000023BD0C95D40, 16 bytes long.
 Data: <&#200;e&#201;&#208;;           > C8 65 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023BD0C95D90, 16 bytes long.
 Data: <&#160;e&#201;&#208;;           > A0 65 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023BD0C95AC0, 16 bytes long.
 Data: <xe&#201;&#208;;           > 78 65 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023BD0C95750, 16 bytes long.
 Data: <Pe&#201;&#208;;           > 50 65 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023BD0C95B60, 16 bytes long.
 Data: <(e&#201;&#208;;           > 28 65 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023BD0C96330, 16 bytes long.
 Data: < e&#201;&#208;;           > 00 65 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023BD0C95520, 16 bytes long.
 Data: <&#208; &#201;&#208;;           > D0 03 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023BD0C903D0, 40 bytes long.
 Data: < U&#201;&#208;;   pp&#146;&#210;;   > 20 55 C9 D0 3B 02 00 00 70 70 92 D2 3B 02 00 00 
{262} normal block at 0x0000023BD0C96290, 16 bytes long.
 Data: <&#224;d&#201;&#208;;           > E0 64 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023BD0C954D0, 16 bytes long.
 Data: <&#184;d&#201;&#208;;           > B8 64 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023BD0C917D0, 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 0x0000023BD0C95B10, 16 bytes long.
 Data: < d&#201;&#208;;           > 90 64 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023BD0C96490, 992 bytes long.
 Data: < [&#201;&#208;;   &#208; &#201;&#208;;   > 10 5B C9 D0 3B 02 00 00 D0 17 C9 D0 3B 02 00 00 
{94} normal block at 0x0000023BD0C91230, 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 0x0000023BD0C8DD60, 16 bytes long.
 Data: < 	&#201;&#208;;           > 10 09 C9 D0 3B 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000023BD0C90910, 40 bytes long.
 Data: <`&#221;&#200;&#208;;   0 &#201;&#208;;   > 60 DD C8 D0 3B 02 00 00 30 12 C9 D0 3B 02 00 00 
{71} normal block at 0x0000023BD0C8DAE0, 16 bytes long.
 Data: < &#234;% &#246;           > 80 EA 25 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023BD0C8DF40, 16 bytes long.
 Data: <@&#233;% &#246;           > 40 E9 25 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023BD0C8D810, 16 bytes long.
 Data: <&#248;W" &#246;           > F8 57 22 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023BD0C8D400, 16 bytes long.
 Data: <&#216;W" &#246;           > D8 57 22 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023BD0C8D4A0, 16 bytes long.
 Data: <P " &#246;           > 50 04 22 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023BD0C8DB80, 16 bytes long.
 Data: <0 " &#246;           > 30 04 22 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023BD0C8DCC0, 16 bytes long.
 Data: <&#224; " &#246;           > E0 02 22 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023BD0C8DA90, 16 bytes long.
 Data: <  " &#246;           > 10 04 22 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023BD0C8D590, 16 bytes long.
 Data: <p " &#246;           > 70 04 22 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023BD0C8DD10, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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