Task 38638072

Name tnks2_A04_A22_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-1-6-RND4432_0
Workunit 31585945
Created 30 Apr 2026, 0:41:03 UTC
Sent 30 Apr 2026, 0:41:13 UTC
Report deadline 5 May 2026, 0:41:13 UTC
Received 30 Apr 2026, 10:09:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622998
Run time 6 hours 52 min 51 sec
CPU time 6 hours 51 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,310.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 477.09 MB
Peak swap size 5.00 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:19:18 (1796): wrapper (7.9.26016): starting
22:19:18 (1796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A22_0.pdb
QB_A04_A22_0.xml
QB_A04_A22.inpcrd
QB_A04_A22_input.yaml
QB_A04_A22.pdb
QB_A04_A22.prmtop
QB_A04_A22_sys.xml
run.bat
run.sh
22:19:20 (1796): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:19:20 (1796): 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
05:08:55 (1796): C:/Windows/system32/cmd.exe exited; CPU time 24669.328125
05:08:55 (1796): 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: 317360270 bytes.
Dumping objects ->
{3835222} normal block at 0x000001FAEB49DEA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001FAEB49E4C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000001FAEB492ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835189} normal block at 0x000001FAEB4934F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000001FAEB493480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835147} normal block at 0x000001FAEE8E7D30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835136} normal block at 0x000001FAEB56E590, 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) : {3835133} normal block at 0x000001FAEB49C840, 8 bytes long.
 Data: <   &#238;&#250;   > 00 00 9D EE FA 01 00 00 
{3834537} normal block at 0x000001FAEB56DE10, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001FAEB49C7A0, 8 bytes long.
 Data: <&#240;&#246;&#140;&#238;&#250;   > F0 F6 8C EE FA 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001FAEB480AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FAEB482160, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001FAEB49CD90, 16 bytes long.
 Data: <h&#192;I&#235;&#250;           > 68 C0 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FAEB4961C0, 16 bytes long.
 Data: <@&#192;I&#235;&#250;           > 40 C0 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FAEB494D00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001FAEB496F80, 16 bytes long.
 Data: < &#192;I&#235;&#250;           > 18 C0 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FAEB496E90, 16 bytes long.
 Data: <&#240;&#191;I&#235;&#250;           > F0 BF 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FAEB496D50, 16 bytes long.
 Data: <&#200;&#191;I&#235;&#250;           > C8 BF 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FAEB496D00, 16 bytes long.
 Data: <&#160;&#191;I&#235;&#250;           > A0 BF 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FAEB493090, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001FAEB496BC0, 16 bytes long.
 Data: <&#168;&#183;I&#235;&#250;           > A8 B7 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FAEB4940A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001FAEB496F30, 16 bytes long.
 Data: < &#183;I&#235;&#250;           > 80 B7 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FAEB4969E0, 16 bytes long.
 Data: <X&#183;I&#235;&#250;           > 58 B7 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FAEB4968F0, 16 bytes long.
 Data: <0&#183;I&#235;&#250;           > 30 B7 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FAEB496B20, 16 bytes long.
 Data: < &#183;I&#235;&#250;           > 08 B7 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FAEB496170, 16 bytes long.
 Data: <&#224;&#182;I&#235;&#250;           > E0 B6 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FAEB496710, 16 bytes long.
 Data: <&#184;&#182;I&#235;&#250;           > B8 B6 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FAEB4942E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001FAEB496A30, 16 bytes long.
 Data: < &#182;I&#235;&#250;           > 90 B6 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FAEB49B690, 320 bytes long.
 Data: <0jI&#235;&#250;   &#224;BI&#235;&#250;   > 30 6A 49 EB FA 01 00 00 E0 42 49 EB FA 01 00 00 
{272} normal block at 0x000001FAEB496030, 16 bytes long.
 Data: < &#191;I&#235;&#250;           > 80 BF 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FAEB4966C0, 16 bytes long.
 Data: <X&#191;I&#235;&#250;           > 58 BF 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FAEB494160, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001FAEB496580, 16 bytes long.
 Data: <0&#191;I&#235;&#250;           > 30 BF 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FAEB494BE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001FAEB4967B0, 16 bytes long.
 Data: <x&#190;I&#235;&#250;           > 78 BE 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FAEB496620, 16 bytes long.
 Data: <P&#190;I&#235;&#250;           > 50 BE 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FAEB4968A0, 16 bytes long.
 Data: <(&#190;I&#235;&#250;           > 28 BE 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FAEB496E40, 16 bytes long.
 Data: < &#190;I&#235;&#250;           > 00 BE 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FAEB496530, 16 bytes long.
 Data: <&#216;&#189;I&#235;&#250;           > D8 BD 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FAEB496DA0, 16 bytes long.
 Data: <&#176;&#189;I&#235;&#250;           > B0 BD 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FAEB496CB0, 16 bytes long.
 Data: <&#160;3I&#235;&#250;           > A0 33 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FAEB4933A0, 40 bytes long.
 Data: <&#176;lI&#235;&#250;   0}&#142;&#238;&#250;   > B0 6C 49 EB FA 01 00 00 30 7D 8E EE FA 01 00 00 
{258} normal block at 0x000001FAEB496EE0, 16 bytes long.
 Data: < &#189;I&#235;&#250;           > 90 BD 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FAEB496C60, 16 bytes long.
 Data: <h&#189;I&#235;&#250;           > 68 BD 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FAEB494B80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001FAEB496490, 16 bytes long.
 Data: <@&#189;I&#235;&#250;           > 40 BD 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001FAEB49BD40, 992 bytes long.
 Data: < dI&#235;&#250;    KI&#235;&#250;   > 90 64 49 EB FA 01 00 00 80 4B 49 EB FA 01 00 00 
{90} normal block at 0x000001FAEB4941C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001FAEB496800, 16 bytes long.
 Data: <p1I&#235;&#250;           > 70 31 49 EB FA 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001FAEB493170, 40 bytes long.
 Data: < hI&#235;&#250;   &#192;AI&#235;&#250;   > 00 68 49 EB FA 01 00 00 C0 41 49 EB FA 01 00 00 
{67} normal block at 0x000001FAEB496670, 16 bytes long.
 Data: < &#234; &#217;&#247;           > 80 EA 99 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FAEB4960D0, 16 bytes long.
 Data: <@&#233; &#217;&#247;           > 40 E9 99 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FAEB496260, 16 bytes long.
 Data: <&#248;W&#150;&#217;&#247;           > F8 57 96 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FAEB496850, 16 bytes long.
 Data: <&#216;W&#150;&#217;&#247;           > D8 57 96 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FAEB48D460, 16 bytes long.
 Data: <P &#150;&#217;&#247;           > 50 04 96 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FAEB48D410, 16 bytes long.
 Data: <0 &#150;&#217;&#247;           > 30 04 96 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FAEB48D3C0, 16 bytes long.
 Data: <&#224; &#150;&#217;&#247;           > E0 02 96 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FAEB48D1E0, 16 bytes long.
 Data: <  &#150;&#217;&#247;           > 10 04 96 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FAEB48D190, 16 bytes long.
 Data: <p &#150;&#217;&#247;           > 70 04 96 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FAEB48D140, 16 bytes long.
 Data: < &#192;&#148;&#217;&#247;           > 18 C0 94 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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