Task 38643257

Name tnks2_A05_A11_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-2-6-RND9398_1
Workunit 31588493
Created 7 May 2026, 11:38:38 UTC
Sent 7 May 2026, 11:39:01 UTC
Report deadline 12 May 2026, 11:39:01 UTC
Received 8 May 2026, 6:10:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628831
Run time 4 hours 49 min 50 sec
CPU time 4 hours 49 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,125.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 559.66 MB
Peak swap size 12.56 GB
Peak disk usage 4.17 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:42:31 (168856): wrapper (7.9.26016): starting
20:42:31 (168856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A11_0.pdb
QB_A05_A11_0.xml
QB_A05_A11.inpcrd
QB_A05_A11_input.yaml
QB_A05_A11.pdb
QB_A05_A11.prmtop
QB_A05_A11_sys.xml
run.bat
run.sh
20:42:33 (168856): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:42:33 (168856): 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
01:09:15 (168856): C:/Windows/system32/cmd.exe exited; CPU time 17390.718750
01:09:15 (168856): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 317967258 bytes.
Dumping objects ->
{3835295} normal block at 0x000002B7E764F1F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x000002B7E764FEA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835273} normal block at 0x000002B7E764F500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835262} normal block at 0x000002B7E764F650, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000002B7E764F490, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835220} normal block at 0x000002B7EABE6AC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000002B7EABFD280, 85 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) : {3835206} normal block at 0x000002B7E764C280, 8 bytes long.
 Data: <  &#206;&#234;&#183;   > 00 00 CE EA B7 02 00 00 
{3834584} normal block at 0x000002B7EABFE180, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000002B7E764C780, 8 bytes long.
 Data: <&#240;L&#199;&#234;&#183;   > F0 4C C7 EA B7 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002B7E763E6A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002B7E7637C20, 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 0x000002B7E764CF50, 16 bytes long.
 Data: < &#191;d&#231;&#183;           > 08 BF 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B7E764CF00, 16 bytes long.
 Data: <&#224;&#190;d&#231;&#183;           > E0 BE 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B7E7646420, 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 0x000002B7E7648B00, 16 bytes long.
 Data: <&#184;&#190;d&#231;&#183;           > B8 BE 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B7E7648920, 16 bytes long.
 Data: < &#190;d&#231;&#183;           > 90 BE 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B7E76488D0, 16 bytes long.
 Data: <h&#190;d&#231;&#183;           > 68 BE 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B7E7648880, 16 bytes long.
 Data: <@&#190;d&#231;&#183;           > 40 BE 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B7E7644BA0, 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 0x000002B7E76480B0, 16 bytes long.
 Data: <8&#185;d&#231;&#183;           > 38 B9 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B7E76464E0, 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 0x000002B7E76487E0, 16 bytes long.
 Data: < &#185;d&#231;&#183;           > 10 B9 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B7E7648A60, 16 bytes long.
 Data: <&#232;&#184;d&#231;&#183;           > E8 B8 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B7E76486A0, 16 bytes long.
 Data: <&#192;&#184;d&#231;&#183;           > C0 B8 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B7E7648060, 16 bytes long.
 Data: < &#184;d&#231;&#183;           > 98 B8 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B7E7648470, 16 bytes long.
 Data: <p&#184;d&#231;&#183;           > 70 B8 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B7E7648650, 16 bytes long.
 Data: <H&#184;d&#231;&#183;           > 48 B8 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B7E7645E20, 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 0x000002B7E76483D0, 16 bytes long.
 Data: < &#184;d&#231;&#183;           > 20 B8 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B7E764B820, 320 bytes long.
 Data: <&#208;&#131;d&#231;&#183;    ^d&#231;&#183;   > D0 83 64 E7 B7 02 00 00 20 5E 64 E7 B7 02 00 00 
{279} normal block at 0x000002B7E7647F20, 16 bytes long.
 Data: < &#190;d&#231;&#183;           > 20 BE 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B7E7648240, 16 bytes long.
 Data: <&#248;&#189;d&#231;&#183;           > F8 BD 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B7E76463C0, 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 0x000002B7E7647ED0, 16 bytes long.
 Data: <&#208;&#189;d&#231;&#183;           > D0 BD 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B7E76461E0, 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 0x000002B7E7647E80, 16 bytes long.
 Data: < &#189;d&#231;&#183;           > 18 BD 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B7E7648740, 16 bytes long.
 Data: <&#240;&#188;d&#231;&#183;           > F0 BC 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B7E7648600, 16 bytes long.
 Data: <&#200;&#188;d&#231;&#183;           > C8 BC 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B7E7648560, 16 bytes long.
 Data: <&#160;&#188;d&#231;&#183;           > A0 BC 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B7E7648510, 16 bytes long.
 Data: <x&#188;d&#231;&#183;           > 78 BC 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B7E7647E30, 16 bytes long.
 Data: <P&#188;d&#231;&#183;           > 50 BC 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B7E76484C0, 16 bytes long.
 Data: <0Kd&#231;&#183;           > 30 4B 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B7E7644B30, 40 bytes long.
 Data: <&#192;&#132;d&#231;&#183;   &#192;j&#190;&#234;&#183;   > C0 84 64 E7 B7 02 00 00 C0 6A BE EA B7 02 00 00 
{265} normal block at 0x000002B7E7648420, 16 bytes long.
 Data: <0&#188;d&#231;&#183;           > 30 BC 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B7E7648380, 16 bytes long.
 Data: < &#188;d&#231;&#183;           > 08 BC 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B7E76462A0, 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 0x000002B7E76481F0, 16 bytes long.
 Data: <&#224;&#187;d&#231;&#183;           > E0 BB 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B7E764BBE0, 992 bytes long.
 Data: <&#240; d&#231;&#183;   &#160;bd&#231;&#183;   > F0 81 64 E7 B7 02 00 00 A0 62 64 E7 B7 02 00 00 
{97} normal block at 0x000002B7E7646BA0, 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 0x000002B7E7647D40, 16 bytes long.
 Data: < Od&#231;&#183;           > 20 4F 64 E7 B7 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002B7E7644F20, 40 bytes long.
 Data: <@}d&#231;&#183;   &#160;kd&#231;&#183;   > 40 7D 64 E7 B7 02 00 00 A0 6B 64 E7 B7 02 00 00 
{74} normal block at 0x000002B7E7648290, 16 bytes long.
 Data: < &#234;&#131;&#230;&#246;           > 80 EA 83 E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002B7E76489C0, 16 bytes long.
 Data: <@&#233;&#131;&#230;&#246;           > 40 E9 83 E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002B7E7648830, 16 bytes long.
 Data: <&#248;W &#230;&#246;           > F8 57 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B7E7648B50, 16 bytes long.
 Data: <&#216;W &#230;&#246;           > D8 57 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B7E7648970, 16 bytes long.
 Data: <P  &#230;&#246;           > 50 04 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B7E763F890, 16 bytes long.
 Data: <0  &#230;&#246;           > 30 04 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B7E763F840, 16 bytes long.
 Data: <&#224;  &#230;&#246;           > E0 02 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B7E763F480, 16 bytes long.
 Data: <   &#230;&#246;           > 10 04 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B7E763FC00, 16 bytes long.
 Data: <p  &#230;&#246;           > 70 04 80 E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B7E763F980, 16 bytes long.
 Data: < &#192;~&#230;&#246;           > 18 C0 7E E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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