Task 38637652

Name tnks2_A07_A03_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-1-6-RND7041_0
Workunit 31585606
Created 29 Apr 2026, 18:54:58 UTC
Sent 29 Apr 2026, 18:55:07 UTC
Report deadline 4 May 2026, 18:55:07 UTC
Received 1 May 2026, 1:29:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641051
Run time 2 hours 15 min 16 sec
CPU time 2 hours 15 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,462.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 568.73 MB
Peak swap size 12.77 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:15:12 (16592): wrapper (7.9.26016): starting
19:15:12 (16592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A03_0.pdb
QB_A07_A03_0.xml
QB_A07_A03.inpcrd
QB_A07_A03_input.yaml
QB_A07_A03.pdb
QB_A07_A03.prmtop
QB_A07_A03_sys.xml
run.bat
run.sh
19:15:13 (16592): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:15:13 (16592): 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\32\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\32\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
21:27:58 (16592): C:/Windows/system32/cmd.exe exited; CPU time 8116.828125
21:27:58 (16592): 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: 148906497 bytes.
Dumping objects ->
{3835195} normal block at 0x000001CC931C41D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001CC931C4390, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000001CC931C40F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x000001CC931C4080, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x000001CC931C4010, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x000001CC953C5620, 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) : {3835107} normal block at 0x000001CC931BC570, 8 bytes long.
 Data: <   &#147;&#204;   > 00 00 05 93 CC 01 00 00 
{3833959} normal block at 0x000001CC931BD470, 8 bytes long.
 Data: <&#160; E&#149;&#204;   > A0 10 45 95 CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CC931B01E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CC931B7540, 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 0x000001CC931C4F30, 16 bytes long.
 Data: <&#184;] &#147;&#204;           > B8 5D 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CC931C52F0, 16 bytes long.
 Data: < ] &#147;&#204;           > 90 5D 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CC931C07B0, 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 0x000001CC931C5070, 16 bytes long.
 Data: <h] &#147;&#204;           > 68 5D 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CC931C5020, 16 bytes long.
 Data: <@] &#147;&#204;           > 40 5D 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CC931C5200, 16 bytes long.
 Data: < ] &#147;&#204;           > 18 5D 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CC931C5930, 16 bytes long.
 Data: <&#240;\ &#147;&#204;           > F0 5C 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CC931C4470, 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 0x000001CC931C5340, 16 bytes long.
 Data: <(&#235; &#147;&#204;           > 28 EB 1A 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CC931C0570, 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 0x000001CC931C4CB0, 16 bytes long.
 Data: < &#235; &#147;&#204;           > 00 EB 1A 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CC931C4C60, 16 bytes long.
 Data: <&#216;&#234; &#147;&#204;           > D8 EA 1A 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CC931C4C10, 16 bytes long.
 Data: <&#176;&#234; &#147;&#204;           > B0 EA 1A 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CC931C4EE0, 16 bytes long.
 Data: < &#234; &#147;&#204;           > 88 EA 1A 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CC931C5430, 16 bytes long.
 Data: <`&#234; &#147;&#204;           > 60 EA 1A 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CC931C5840, 16 bytes long.
 Data: <8&#234; &#147;&#204;           > 38 EA 1A 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CC931C0CF0, 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 0x000001CC931C53E0, 16 bytes long.
 Data: < &#234; &#147;&#204;           > 10 EA 1A 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CC931AEA10, 320 bytes long.
 Data: <&#224;S &#147;&#204;   &#240;  &#147;&#204;   > E0 53 1C 93 CC 01 00 00 F0 0C 1C 93 CC 01 00 00 
{275} normal block at 0x000001CC931C4BC0, 16 bytes long.
 Data: <&#208;\ &#147;&#204;           > D0 5C 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CC931C4AD0, 16 bytes long.
 Data: <&#168;\ &#147;&#204;           > A8 5C 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CC931C0C30, 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 0x000001CC931C4FD0, 16 bytes long.
 Data: < \ &#147;&#204;           > 80 5C 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CC931C0870, 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 0x000001CC931C59D0, 16 bytes long.
 Data: <&#200;[ &#147;&#204;           > C8 5B 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CC931C4B70, 16 bytes long.
 Data: <&#160;[ &#147;&#204;           > A0 5B 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CC931C5A20, 16 bytes long.
 Data: <x[ &#147;&#204;           > 78 5B 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CC931C5980, 16 bytes long.
 Data: <P[ &#147;&#204;           > 50 5B 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CC931C52A0, 16 bytes long.
 Data: <([ &#147;&#204;           > 28 5B 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CC931C5660, 16 bytes long.
 Data: < [ &#147;&#204;           > 00 5B 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CC931C5700, 16 bytes long.
 Data: <`A &#147;&#204;           > 60 41 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CC931C4160, 40 bytes long.
 Data: < W &#147;&#204;    V<&#149;&#204;   > 00 57 1C 93 CC 01 00 00 20 56 3C 95 CC 01 00 00 
{261} normal block at 0x000001CC931C55C0, 16 bytes long.
 Data: <&#224;Z &#147;&#204;           > E0 5A 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CC931C5750, 16 bytes long.
 Data: <&#184;Z &#147;&#204;           > B8 5A 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CC931C00F0, 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 0x000001CC931C4B20, 16 bytes long.
 Data: < Z &#147;&#204;           > 90 5A 1C 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CC931C5A90, 992 bytes long.
 Data: < K &#147;&#204;   &#240;  &#147;&#204;   > 20 4B 1C 93 CC 01 00 00 F0 00 1C 93 CC 01 00 00 
{93} normal block at 0x000001CC931BFFD0, 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 0x000001CC931BD0B0, 16 bytes long.
 Data: <&#224;&#192; &#147;&#204;           > E0 C0 1A 93 CC 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001CC931AC0E0, 40 bytes long.
 Data: <&#176;&#208; &#147;&#204;   &#208;&#255; &#147;&#204;   > B0 D0 1B 93 CC 01 00 00 D0 FF 1B 93 CC 01 00 00 
{70} normal block at 0x000001CC931BD3D0, 16 bytes long.
 Data: < &#234;)&#238;&#247;           > 80 EA 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CC931BC9D0, 16 bytes long.
 Data: <@&#233;)&#238;&#247;           > 40 E9 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CC931BCF20, 16 bytes long.
 Data: <&#248;W&&#238;&#247;           > F8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CC931BD420, 16 bytes long.
 Data: <&#216;W&&#238;&#247;           > D8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CC931BC7F0, 16 bytes long.
 Data: <P &&#238;&#247;           > 50 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CC931BC520, 16 bytes long.
 Data: <0 &&#238;&#247;           > 30 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CC931BD380, 16 bytes long.
 Data: <&#224; &&#238;&#247;           > E0 02 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CC931BD1F0, 16 bytes long.
 Data: <  &&#238;&#247;           > 10 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CC931BCE30, 16 bytes long.
 Data: <p &&#238;&#247;           > 70 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CC931BC980, 16 bytes long.
 Data: < &#192;$&#238;&#247;           > 18 C0 24 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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