Task 38611614

Name hif2a_A29_A11_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND7179_1
Workunit 31563757
Created 15 Apr 2026, 21:29:38 UTC
Sent 15 Apr 2026, 21:29:43 UTC
Report deadline 20 Apr 2026, 21:29:43 UTC
Received 16 Apr 2026, 7:38:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603954
Run time 5 hours 7 min 20 sec
CPU time 4 hours 35 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,169.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 470.74 MB
Peak swap size 12.61 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.24.5</core_client_version>
<![CDATA[
<stderr_txt>
19:31:34 (12204): wrapper (7.9.26016): starting
19:31:34 (12204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A11_0.pdb
QB_A29_A11_0.xml
QB_A29_A11.inpcrd
QB_A29_A11_input.yaml
QB_A29_A11.pdb
QB_A29_A11.prmtop
QB_A29_A11_sys.xml
run.bat
run.sh
19:31:35 (12204): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:31:35 (12204): 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
00:38:02 (12204): C:/Windows/system32/cmd.exe exited; CPU time 16521.093750
00:38:02 (12204): 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: 257632455 bytes.
Dumping objects ->
{3835273} normal block at 0x000001CE29507D40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001CE295084B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000001CE29507870, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x000001CE29507950, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001CE295082F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x000001CE2943EAE0, 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) : {3835185} normal block at 0x000001CE278DAC20, 8 bytes long.
 Data: <  :)&#206;   > 00 00 3A 29 CE 01 00 00 
{3833951} normal block at 0x000001CE278DAF90, 8 bytes long.
 Data: <&#224;5Q)&#206;   > E0 35 51 29 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001CE278CF840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CE278CA9E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001CE278E4EC0, 16 bytes long.
 Data: <xU&#142;'&#206;           > 78 55 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CE278E4C40, 16 bytes long.
 Data: <PU&#142;'&#206;           > 50 55 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CE278DE350, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001CE278E4470, 16 bytes long.
 Data: <(U&#142;'&#206;           > 28 55 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CE278E4F10, 16 bytes long.
 Data: < U&#142;'&#206;           > 00 55 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CE278E4E70, 16 bytes long.
 Data: <&#216;T&#142;'&#206;           > D8 54 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CE278E45B0, 16 bytes long.
 Data: <&#176;T&#142;'&#206;           > B0 54 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CE278DC5C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001CE278E44C0, 16 bytes long.
 Data: <(&#174;&#140;'&#206;           > 28 AE 8C 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CE278DE1D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001CE278E4920, 16 bytes long.
 Data: < &#174;&#140;'&#206;           > 00 AE 8C 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CE278E4BA0, 16 bytes long.
 Data: <&#216;&#173;&#140;'&#206;           > D8 AD 8C 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CE278E4E20, 16 bytes long.
 Data: <&#176;&#173;&#140;'&#206;           > B0 AD 8C 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CE278E4510, 16 bytes long.
 Data: < &#173;&#140;'&#206;           > 88 AD 8C 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CE278E4970, 16 bytes long.
 Data: <`&#173;&#140;'&#206;           > 60 AD 8C 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CE278E47E0, 16 bytes long.
 Data: <8&#173;&#140;'&#206;           > 38 AD 8C 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CE278DE2F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001CE278E4790, 16 bytes long.
 Data: < &#173;&#140;'&#206;           > 10 AD 8C 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CE278CAD10, 320 bytes long.
 Data: < G&#142;'&#206;   &#240;&#226; '&#206;   > 90 47 8E 27 CE 01 00 00 F0 E2 8D 27 CE 01 00 00 
{271} normal block at 0x000001CE278E4380, 16 bytes long.
 Data: < T&#142;'&#206;           > 90 54 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CE278E4330, 16 bytes long.
 Data: <hT&#142;'&#206;           > 68 54 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CE278DE590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001CE278E4600, 16 bytes long.
 Data: <@T&#142;'&#206;           > 40 54 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CE278DDD50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001CE278E5000, 16 bytes long.
 Data: < S&#142;'&#206;           > 88 53 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CE278E48D0, 16 bytes long.
 Data: <`S&#142;'&#206;           > 60 53 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CE278E4B50, 16 bytes long.
 Data: <8S&#142;'&#206;           > 38 53 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CE278E4420, 16 bytes long.
 Data: < S&#142;'&#206;           > 10 53 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CE278E46A0, 16 bytes long.
 Data: <&#232;R&#142;'&#206;           > E8 52 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CE278E4880, 16 bytes long.
 Data: <&#192;R&#142;'&#206;           > C0 52 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CE278E46F0, 16 bytes long.
 Data: <p&#203; '&#206;           > 70 CB 8D 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CE278DCB70, 40 bytes long.
 Data: <&#240;F&#142;'&#206;   &#224;&#234;C)&#206;   > F0 46 8E 27 CE 01 00 00 E0 EA 43 29 CE 01 00 00 
{257} normal block at 0x000001CE278E4CE0, 16 bytes long.
 Data: <&#160;R&#142;'&#206;           > A0 52 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CE278E42E0, 16 bytes long.
 Data: <xR&#142;'&#206;           > 78 52 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CE278DE410, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001CE278E4740, 16 bytes long.
 Data: <PR&#142;'&#206;           > 50 52 8E 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001CE278E5250, 992 bytes long.
 Data: <@G&#142;'&#206;    &#228; '&#206;   > 40 47 8E 27 CE 01 00 00 10 E4 8D 27 CE 01 00 00 
{89} normal block at 0x000001CE278DD930, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001CE278DAF40, 16 bytes long.
 Data: < &#199; '&#206;           > 10 C7 8D 27 CE 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001CE278DC710, 40 bytes long.
 Data: <@&#175; '&#206;   0&#217; '&#206;   > 40 AF 8D 27 CE 01 00 00 30 D9 8D 27 CE 01 00 00 
{66} normal block at 0x000001CE278DA2C0, 16 bytes long.
 Data: < &#234; (&#247;           > 80 EA 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CE278DAA40, 16 bytes long.
 Data: <@&#233; (&#247;           > 40 E9 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CE278DAEF0, 16 bytes long.
 Data: <&#248;W (&#247;           > F8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CE278DA5E0, 16 bytes long.
 Data: <&#216;W (&#247;           > D8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CE278DAA90, 16 bytes long.
 Data: <P  (&#247;           > 50 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CE278DAEA0, 16 bytes long.
 Data: <0  (&#247;           > 30 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CE278DAE50, 16 bytes long.
 Data: <&#224;  (&#247;           > E0 02 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CE278DB030, 16 bytes long.
 Data: <   (&#247;           > 10 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CE278DAAE0, 16 bytes long.
 Data: <p  (&#247;           > 70 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001CE278DA630, 16 bytes long.
 Data: < &#192; (&#247;           > 18 C0 12 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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