Task 38622742

Name hif2a_A39_A05_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND6494_0
Workunit 31573455
Created 20 Apr 2026, 22:45:26 UTC
Sent 20 Apr 2026, 22:45:34 UTC
Report deadline 25 Apr 2026, 22:45:34 UTC
Received 21 Apr 2026, 7:48:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598310
Run time 3 hours 17 min 39 sec
CPU time 3 hours 13 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,444.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 448.76 MB
Peak swap size 6.39 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:31:02 (60332): wrapper (7.9.26016): starting
21:31:02 (60332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A05_0.pdb
QB_A39_A05_0.xml
QB_A39_A05.inpcrd
QB_A39_A05_input.yaml
QB_A39_A05.pdb
QB_A39_A05.prmtop
QB_A39_A05_sys.xml
run.bat
run.sh
21:31:03 (60332): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:31:03 (60332): 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\4\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\4\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
00:47:34 (60332): C:/Windows/system32/cmd.exe exited; CPU time 11592.296875
00:47:34 (60332): 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: 197866355 bytes.
Dumping objects ->
{3835199} normal block at 0x000002329188CFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x000002329188C8F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000002329188CEA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835166} normal block at 0x000002328FC84F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x000002328FC84E90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835124} normal block at 0x00000232918D7D00, 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) : {3835111} normal block at 0x000002328FC7D370, 8 bytes long.
 Data: <  " 2   > 00 00 22 90 32 02 00 00 
{3833959} normal block at 0x000002328FC7D820, 8 bytes long.
 Data: < &#235;&#213; 2   > 80 EB D5 8F 32 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002328FC711A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002328FC72330, 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 0x000002328FC860F0, 16 bytes long.
 Data: <xj&#200; 2           > 78 6A C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002328FC85970, 16 bytes long.
 Data: <Pj&#200; 2           > 50 6A C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002328FC7F9F0, 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 0x000002328FC86190, 16 bytes long.
 Data: <(j&#200; 2           > 28 6A C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002328FC85D30, 16 bytes long.
 Data: < j&#200; 2           > 00 6A C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002328FC863C0, 16 bytes long.
 Data: <&#216;i&#200; 2           > D8 69 C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002328FC85C90, 16 bytes long.
 Data: <&#176;i&#200; 2           > B0 69 C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002328FC85050, 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 0x000002328FC86230, 16 bytes long.
 Data: < &#244;&#198; 2           > 08 F4 C6 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002328FC7FD50, 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 0x000002328FC85FB0, 16 bytes long.
 Data: <&#224;&#243;&#198; 2           > E0 F3 C6 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002328FC86000, 16 bytes long.
 Data: <&#184;&#243;&#198; 2           > B8 F3 C6 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002328FC85BF0, 16 bytes long.
 Data: < &#243;&#198; 2           > 90 F3 C6 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002328FC857E0, 16 bytes long.
 Data: <h&#243;&#198; 2           > 68 F3 C6 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002328FC85920, 16 bytes long.
 Data: <@&#243;&#198; 2           > 40 F3 C6 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002328FC85880, 16 bytes long.
 Data: < &#243;&#198; 2           > 18 F3 C6 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002328FC80290, 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 0x000002328FC865F0, 16 bytes long.
 Data: <&#240;&#242;&#198; 2           > F0 F2 C6 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002328FC6F2F0, 320 bytes long.
 Data: <&#240;e&#200; 2     &#200; 2   > F0 65 C8 8F 32 02 00 00 90 02 C8 8F 32 02 00 00 
{275} normal block at 0x000002328FC858D0, 16 bytes long.
 Data: < i&#200; 2           > 90 69 C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002328FC86690, 16 bytes long.
 Data: <hi&#200; 2           > 68 69 C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002328FC7F870, 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 0x000002328FC85A60, 16 bytes long.
 Data: <@i&#200; 2           > 40 69 C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002328FC7FFF0, 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 0x000002328FC85CE0, 16 bytes long.
 Data: < h&#200; 2           > 88 68 C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002328FC85F60, 16 bytes long.
 Data: <`h&#200; 2           > 60 68 C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002328FC85BA0, 16 bytes long.
 Data: <8h&#200; 2           > 38 68 C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002328FC85790, 16 bytes long.
 Data: < h&#200; 2           > 10 68 C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002328FC85EC0, 16 bytes long.
 Data: <&#232;g&#200; 2           > E8 67 C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002328FC85D80, 16 bytes long.
 Data: <&#192;g&#200; 2           > C0 67 C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002328FC85B50, 16 bytes long.
 Data: <&#208;L&#200; 2           > D0 4C C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002328FC84CD0, 40 bytes long.
 Data: <P[&#200; 2    } &#145;2   > 50 5B C8 8F 32 02 00 00 00 7D 8D 91 32 02 00 00 
{261} normal block at 0x000002328FC85F10, 16 bytes long.
 Data: <&#160;g&#200; 2           > A0 67 C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002328FC85830, 16 bytes long.
 Data: <xg&#200; 2           > 78 67 C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002328FC7F750, 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 0x000002328FC86370, 16 bytes long.
 Data: <Pg&#200; 2           > 50 67 C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002328FC86750, 992 bytes long.
 Data: <pc&#200; 2   P&#247;&#199; 2   > 70 63 C8 8F 32 02 00 00 50 F7 C7 8F 32 02 00 00 
{93} normal block at 0x000002328FC7F8D0, 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 0x000002328FC7DE60, 16 bytes long.
 Data: <&#240;K&#200; 2           > F0 4B C8 8F 32 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002328FC84BF0, 40 bytes long.
 Data: <`&#222;&#199; 2   &#208;&#248;&#199; 2   > 60 DE C7 8F 32 02 00 00 D0 F8 C7 8F 32 02 00 00 
{70} normal block at 0x000002328FC7DA50, 16 bytes long.
 Data: < &#234;s&#149;&#247;           > 80 EA 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002328FC7E040, 16 bytes long.
 Data: <@&#233;s&#149;&#247;           > 40 E9 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002328FC7E090, 16 bytes long.
 Data: <&#248;Wp&#149;&#247;           > F8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002328FC7DFA0, 16 bytes long.
 Data: <&#216;Wp&#149;&#247;           > D8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002328FC7D7D0, 16 bytes long.
 Data: <P p&#149;&#247;           > 50 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002328FC7D4B0, 16 bytes long.
 Data: <0 p&#149;&#247;           > 30 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002328FC7DE10, 16 bytes long.
 Data: <&#224; p&#149;&#247;           > E0 02 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002328FC7D780, 16 bytes long.
 Data: <  p&#149;&#247;           > 10 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002328FC7D5F0, 16 bytes long.
 Data: <p p&#149;&#247;           > 70 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002328FC7D640, 16 bytes long.
 Data: < &#192;n&#149;&#247;           > 18 C0 6E 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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