Task 38607917

Name hif2a_A39_A30_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND1721_0
Workunit 31561342
Created 14 Apr 2026, 14:41:19 UTC
Sent 14 Apr 2026, 14:41:22 UTC
Report deadline 19 Apr 2026, 14:41:22 UTC
Received 15 Apr 2026, 1:01:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 2 hours 21 min 50 sec
CPU time 2 hours 21 min 50 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 502.29 MB
Peak swap size 9.54 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:41:52 (4588): wrapper (7.9.26016): starting
00:41:52 (4588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A30_0.pdb
QB_A39_A30_0.xml
QB_A39_A30.inpcrd
QB_A39_A30_input.yaml
QB_A39_A30.pdb
QB_A39_A30.prmtop
QB_A39_A30_sys.xml
run.bat
run.sh
00:41:53 (4588): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:41:53 (4588): 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
03:00:57 (4588): C:/Windows/system32/cmd.exe exited; CPU time 8510.937500
03:00:57 (4588): 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: 126108323 bytes.
Dumping objects ->
{3835531} normal block at 0x0000017F058079E0, 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 0x0000017F058083F0, 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 0x0000017F05808380, 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 0x0000017F058084D0, 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 0x0000017F03AC02E0, 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 0x0000017F05818860, 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 0x0000017F03ABDA50, 8 bytes long.
 Data: <  &#166;     > 00 00 A6 03 7F 01 00 00 
{3833967} normal block at 0x0000017F03ABD320, 8 bytes long.
 Data: < &#216;&#170;     > 00 D8 AA 03 7F 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000017F03AB0AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000017F03AB23C0, 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 0x0000017F03AC6060, 16 bytes long.
 Data: <hg&#172;             > 68 67 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017F03AC5890, 16 bytes long.
 Data: <@g&#172;             > 40 67 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017F03AC0FB0, 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 0x0000017F03AC6330, 16 bytes long.
 Data: < g&#172;             > 18 67 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017F03AC61A0, 16 bytes long.
 Data: <&#240;f&#172;             > F0 66 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017F03AC5930, 16 bytes long.
 Data: <&#200;f&#172;             > C8 66 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017F03AC6010, 16 bytes long.
 Data: <&#160;f&#172;             > A0 66 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017F03AC06D0, 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 0x0000017F03AC5F20, 16 bytes long.
 Data: <(&#255;&#170;             > 28 FF AA 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017F03AC1130, 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 0x0000017F03AC5B10, 16 bytes long.
 Data: < &#255;&#170;             > 00 FF AA 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017F03AC55C0, 16 bytes long.
 Data: <&#216;&#254;&#170;             > D8 FE AA 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017F03AC5ED0, 16 bytes long.
 Data: <&#176;&#254;&#170;             > B0 FE AA 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017F03AC5F70, 16 bytes long.
 Data: < &#254;&#170;             > 88 FE AA 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017F03AC5FC0, 16 bytes long.
 Data: <`&#254;&#170;             > 60 FE AA 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017F03AC5DE0, 16 bytes long.
 Data: <8&#254;&#170;             > 38 FE AA 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017F03AC1970, 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 0x0000017F03AC5CA0, 16 bytes long.
 Data: < &#254;&#170;             > 10 FE AA 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017F03AAFE10, 320 bytes long.
 Data: <&#160;\&#172;     p &#172;     > A0 5C AC 03 7F 01 00 00 70 19 AC 03 7F 01 00 00 
{279} normal block at 0x0000017F03AC5840, 16 bytes long.
 Data: < f&#172;             > 80 66 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017F03AC5C50, 16 bytes long.
 Data: <Xf&#172;             > 58 66 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017F03AC0CB0, 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 0x0000017F03AC57F0, 16 bytes long.
 Data: <0f&#172;             > 30 66 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017F03AC16D0, 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 0x0000017F03AC54D0, 16 bytes long.
 Data: <xe&#172;             > 78 65 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017F03AC5AC0, 16 bytes long.
 Data: <Pe&#172;             > 50 65 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017F03AC5E80, 16 bytes long.
 Data: <(e&#172;             > 28 65 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017F03AC5BB0, 16 bytes long.
 Data: < e&#172;             > 00 65 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017F03AC5A70, 16 bytes long.
 Data: <&#216;d&#172;             > D8 64 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017F03AC58E0, 16 bytes long.
 Data: <&#176;d&#172;             > B0 64 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017F03AC5570, 16 bytes long.
 Data: <0 &#172;             > 30 04 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017F03AC0430, 40 bytes long.
 Data: <pU&#172;     `       > 70 55 AC 03 7F 01 00 00 60 88 81 05 7F 01 00 00 
{265} normal block at 0x0000017F03AC5660, 16 bytes long.
 Data: < d&#172;             > 90 64 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017F03AC57A0, 16 bytes long.
 Data: <hd&#172;             > 68 64 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017F03AC1370, 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 0x0000017F03AC5C00, 16 bytes long.
 Data: <@d&#172;             > 40 64 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017F03AC6440, 992 bytes long.
 Data: < \&#172;     p &#172;     > 00 5C AC 03 7F 01 00 00 70 13 AC 03 7F 01 00 00 
{97} normal block at 0x0000017F03AC0D70, 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 0x0000017F03ABD460, 16 bytes long.
 Data: <&#192; &#172;             > C0 03 AC 03 7F 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000017F03AC03C0, 40 bytes long.
 Data: <`&#212;&#171;     p &#172;     > 60 D4 AB 03 7F 01 00 00 70 0D AC 03 7F 01 00 00 
{74} normal block at 0x0000017F03ABDF50, 16 bytes long.
 Data: < &#234;Y&#248;&#247;           > 80 EA 59 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000017F03ABD3C0, 16 bytes long.
 Data: <@&#233;Y&#248;&#247;           > 40 E9 59 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017F03ABD140, 16 bytes long.
 Data: <&#248;WV&#248;&#247;           > F8 57 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017F03ABDFA0, 16 bytes long.
 Data: <&#216;WV&#248;&#247;           > D8 57 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017F03ABD870, 16 bytes long.
 Data: <P V&#248;&#247;           > 50 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017F03ABD820, 16 bytes long.
 Data: <0 V&#248;&#247;           > 30 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017F03ABD7D0, 16 bytes long.
 Data: <&#224; V&#248;&#247;           > E0 02 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017F03ABD370, 16 bytes long.
 Data: <  V&#248;&#247;           > 10 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017F03ABD280, 16 bytes long.
 Data: <p V&#248;&#247;           > 70 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017F03ABD6E0, 16 bytes long.
 Data: < &#192;T&#248;&#247;           > 18 C0 54 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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