Task 38619618

Name hif2a_2_A02_A36_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND9042_0
Workunit 31570954
Created 18 Apr 2026, 23:57:49 UTC
Sent 18 Apr 2026, 23:58:00 UTC
Report deadline 23 Apr 2026, 23:58:00 UTC
Received 19 Apr 2026, 4:22:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625157
Run time 4 hours 23 min 10 sec
CPU time 4 hours 22 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,338.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.75 MB
Peak swap size 12.51 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:59:25 (39308): wrapper (7.9.26016): starting
01:59:25 (39308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A36_0.pdb
QB_A02_A36_0.xml
QB_A02_A36.inpcrd
QB_A02_A36_input.yaml
QB_A02_A36.pdb
QB_A02_A36.prmtop
QB_A02_A36_sys.xml
run.bat
run.sh
01:59:26 (39308): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:59:26 (39308): 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 'L:\BOINCProjects\slots\3\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 'L:\BOINCProjects\slots\3\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
06:21:53 (39308): C:/Windows/system32/cmd.exe exited; CPU time 15747.796875
06:21:53 (39308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 301065217 bytes.
Dumping objects ->
{3835254} normal block at 0x00000281466F5B00, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835243} normal block at 0x00000281484029D0, 32 bytes long.
 Data: <HOME=L:\BOINCPro> 48 4F 4D 45 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835232} normal block at 0x0000028148401EF0, 32 bytes long.
 Data: <TMP=L:\BOINCProj> 54 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 6A 
{3835221} normal block at 0x0000028148402C70, 32 bytes long.
 Data: <TEMP=L:\BOINCPro> 54 45 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835210} normal block at 0x0000028148402BB0, 32 bytes long.
 Data: <TMPDIR=L:\BOINCP> 54 4D 50 44 49 52 3D 4C 3A 5C 42 4F 49 4E 43 50 
{3835179} normal block at 0x00000281466F5A90, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
..\api\boinc_api.cpp(309) : {3835166} normal block at 0x00000281466EE280, 8 bytes long.
 Data: <  iF    > 00 00 69 46 81 02 00 00 
{3833955} normal block at 0x00000281466EDA60, 8 bytes long.
 Data: < &#229;mF    > 90 E5 6D 46 81 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000281466E1CA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000281466E2710, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000281466F6F20, 16 bytes long.
 Data: < uoF            > 08 75 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000281466F62F0, 16 bytes long.
 Data: <&#224;toF            > E0 74 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000281466F1CF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000281466F6A70, 16 bytes long.
 Data: <&#184;toF            > B8 74 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000281466F6CA0, 16 bytes long.
 Data: < toF            > 90 74 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000281466F6A20, 16 bytes long.
 Data: <htoF            > 68 74 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000281466F6390, 16 bytes long.
 Data: <@toF            > 40 74 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000281466F5940, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000281466F6980, 16 bytes long.
 Data: <  oF            > 18 11 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000281466F2110, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000281466F6E80, 16 bytes long.
 Data: <&#240; oF            > F0 10 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000281466F6930, 16 bytes long.
 Data: <&#200; oF            > C8 10 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000281466F6570, 16 bytes long.
 Data: <&#160; oF            > A0 10 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000281466F64D0, 16 bytes long.
 Data: <x oF            > 78 10 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000281466F6B10, 16 bytes long.
 Data: <P oF            > 50 10 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000281466F6ED0, 16 bytes long.
 Data: <( oF            > 28 10 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000281466F1DB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000281466F68E0, 16 bytes long.
 Data: <  oF            > 00 10 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000281466F1000, 320 bytes long.
 Data: <&#224;hoF    &#176; oF    > E0 68 6F 46 81 02 00 00 B0 1D 6F 46 81 02 00 00 
{273} normal block at 0x00000281466F67A0, 16 bytes long.
 Data: < toF            > 20 74 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000281466F6840, 16 bytes long.
 Data: <&#248;soF            > F8 73 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000281466F1570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000281466F6DE0, 16 bytes long.
 Data: <&#208;soF            > D0 73 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000281466F1E70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000281466F6D40, 16 bytes long.
 Data: < soF            > 18 73 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000281466F65C0, 16 bytes long.
 Data: <&#240;roF            > F0 72 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000281466F6D90, 16 bytes long.
 Data: <&#200;roF            > C8 72 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000281466F6890, 16 bytes long.
 Data: <&#160;roF            > A0 72 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000281466F6BB0, 16 bytes long.
 Data: <xroF            > 78 72 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000281466F6700, 16 bytes long.
 Data: <ProF            > 50 72 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000281466F62A0, 16 bytes long.
 Data: <&#208;XoF            > D0 58 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000281466F58D0, 40 bytes long.
 Data: <&#160;boF     ZoF    > A0 62 6F 46 81 02 00 00 90 5A 6F 46 81 02 00 00 
{259} normal block at 0x00000281466F6750, 16 bytes long.
 Data: <0roF            > 30 72 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000281466F6480, 16 bytes long.
 Data: < roF            > 08 72 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000281466F1C90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000281466F6520, 16 bytes long.
 Data: <&#224;qoF            > E0 71 6F 46 81 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000281466F71E0, 992 bytes long.
 Data: < eoF      oF    > 20 65 6F 46 81 02 00 00 90 1C 6F 46 81 02 00 00 
{91} normal block at 0x00000281466F2050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000281466EE640, 16 bytes long.
 Data: < &#193;mF            > 00 C1 6D 46 81 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000281466DC100, 40 bytes long.
 Data: <@&#230;nF    P oF    > 40 E6 6E 46 81 02 00 00 50 20 6F 46 81 02 00 00 
{68} normal block at 0x00000281466EE5F0, 16 bytes long.
 Data: < &#234;&#231;&#240;&#247;           > 80 EA E7 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000281466EDD30, 16 bytes long.
 Data: <@&#233;&#231;&#240;&#247;           > 40 E9 E7 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000281466EDA10, 16 bytes long.
 Data: <&#248;W&#228;&#240;&#247;           > F8 57 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000281466EE1E0, 16 bytes long.
 Data: <&#216;W&#228;&#240;&#247;           > D8 57 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000281466EE820, 16 bytes long.
 Data: <P &#228;&#240;&#247;           > 50 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000281466EE000, 16 bytes long.
 Data: <0 &#228;&#240;&#247;           > 30 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000281466EE550, 16 bytes long.
 Data: <&#224; &#228;&#240;&#247;           > E0 02 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000281466EE190, 16 bytes long.
 Data: <  &#228;&#240;&#247;           > 10 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000281466EDB00, 16 bytes long.
 Data: <p &#228;&#240;&#247;           > 70 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000281466EE050, 16 bytes long.
 Data: < &#192;&#226;&#240;&#247;           > 18 C0 E2 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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