Task 38641097

Name tnks2_A23_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-3-6-RND9512_1
Workunit 31588327
Created 2 May 2026, 6:18:31 UTC
Sent 2 May 2026, 6:18:36 UTC
Report deadline 7 May 2026, 6:18:36 UTC
Received 3 May 2026, 3:04:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641718
Run time 5 hours 41 min 51 sec
CPU time 5 hours 24 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,256.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.51 MB
Peak swap size 2.05 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:23:56 (3788): wrapper (7.9.26016): starting
15:23:56 (3788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A13_0.pdb
QB_A23_A13_0.xml
QB_A23_A13.inpcrd
QB_A23_A13_input.yaml
QB_A23_A13.pdb
QB_A23_A13.prmtop
QB_A23_A13_sys.xml
run.bat
run.sh
15:23:58 (3788): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:23:58 (3788): 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\2\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\2\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
21:04:00 (3788): C:/Windows/system32/cmd.exe exited; CPU time 19455.890625
21:04:00 (3788): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 222340187 bytes.
Dumping objects ->
{3835451} normal block at 0x0000028E3088A130, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x0000028E3088A3F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x0000028E30889840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835418} normal block at 0x0000028E30889DC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x0000028E30889790, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835376} normal block at 0x0000028E326E9CA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x0000028E30877090, 235 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) : {3835362} normal block at 0x0000028E30880E30, 8 bytes long.
 Data: <  &#176;2&#142;   > 00 00 B0 32 8E 02 00 00 
{3834647} normal block at 0x0000028E30873650, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000028E30882230, 8 bytes long.
 Data: < &#228;o2&#142;   > 90 E4 6F 32 8E 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000028E30879D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028E30863C80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000028E3088CD70, 16 bytes long.
 Data: <&#216;&#155;&#135;0&#142;           > D8 9B 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028E3088DA60, 16 bytes long.
 Data: <&#176;&#155;&#135;0&#142;           > B0 9B 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028E30872780, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000028E3088CBC0, 16 bytes long.
 Data: < &#155;&#135;0&#142;           > 88 9B 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028E3088DD30, 16 bytes long.
 Data: <`&#155;&#135;0&#142;           > 60 9B 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028E3088D5E0, 16 bytes long.
 Data: <8&#155;&#135;0&#142;           > 38 9B 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028E3088CAA0, 16 bytes long.
 Data: < &#155;&#135;0&#142;           > 10 9B 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028E30889BB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000028E3088CA10, 16 bytes long.
 Data: < &#203;&#135;0&#142;           > 08 CB 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028E30872500, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000028E3088D550, 16 bytes long.
 Data: <&#224;&#202;&#135;0&#142;           > E0 CA 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028E3088C8F0, 16 bytes long.
 Data: <&#184;&#202;&#135;0&#142;           > B8 CA 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028E3088E480, 16 bytes long.
 Data: < &#202;&#135;0&#142;           > 90 CA 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028E3088C860, 16 bytes long.
 Data: <h&#202;&#135;0&#142;           > 68 CA 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028E3088D4C0, 16 bytes long.
 Data: <@&#202;&#135;0&#142;           > 40 CA 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028E3088D3A0, 16 bytes long.
 Data: < &#202;&#135;0&#142;           > 18 CA 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028E30872E60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000028E3088D8B0, 16 bytes long.
 Data: <&#240;&#201;&#135;0&#142;           > F0 C9 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028E3087C9F0, 320 bytes long.
 Data: <&#176;&#216; 0&#142;   `.&#135;0&#142;   > B0 D8 88 30 8E 02 00 00 60 2E 87 30 8E 02 00 00 
{269} normal block at 0x0000028E3088D310, 16 bytes long.
 Data: <&#240;&#154;&#135;0&#142;           > F0 9A 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028E3088C7D0, 16 bytes long.
 Data: <&#200;&#154;&#135;0&#142;           > C8 9A 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028E308728C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000028E3088E3F0, 16 bytes long.
 Data: <&#160;&#154;&#135;0&#142;           > A0 9A 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028E30872640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000028E3088DEE0, 16 bytes long.
 Data: <&#232; &#135;0&#142;           > E8 99 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028E3088E1B0, 16 bytes long.
 Data: <&#192; &#135;0&#142;           > C0 99 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028E3088D160, 16 bytes long.
 Data: <  &#135;0&#142;           > 98 99 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028E3088CC50, 16 bytes long.
 Data: <p &#135;0&#142;           > 70 99 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028E3088E360, 16 bytes long.
 Data: <H &#135;0&#142;           > 48 99 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028E3088E5A0, 16 bytes long.
 Data: <  &#135;0&#142;           > 20 99 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028E3088C740, 16 bytes long.
 Data: <&#160;%&#135;0&#142;           > A0 25 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028E308725A0, 40 bytes long.
 Data: <@&#199; 0&#142;   &#160;&#156;n2&#142;   > 40 C7 88 30 8E 02 00 00 A0 9C 6E 32 8E 02 00 00 
{255} normal block at 0x0000028E3088CE00, 16 bytes long.
 Data: <  &#135;0&#142;           > 00 99 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000028E3088D0D0, 16 bytes long.
 Data: <&#216; &#135;0&#142;           > D8 98 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000028E30872320, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000028E3088CB30, 16 bytes long.
 Data: <&#176; &#135;0&#142;           > B0 98 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000028E308798B0, 992 bytes long.
 Data: <0&#203; 0&#142;    #&#135;0&#142;   > 30 CB 88 30 8E 02 00 00 20 23 87 30 8E 02 00 00 
{87} normal block at 0x0000028E308730E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000028E30875FE0, 16 bytes long.
 Data: <@0&#135;0&#142;           > 40 30 87 30 8E 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000028E30873040, 40 bytes long.
 Data: <&#224;_&#135;0&#142;   &#224;0&#135;0&#142;   > E0 5F 87 30 8E 02 00 00 E0 30 87 30 8E 02 00 00 
{64} normal block at 0x0000028E30875D10, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028E30875EC0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028E30875DA0, 16 bytes long.
 Data: <&#248;W&#138; &#246;           > F8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028E30876190, 16 bytes long.
 Data: <&#216;W&#138; &#246;           > D8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028E30875E30, 16 bytes long.
 Data: <P &#138; &#246;           > 50 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028E30875C80, 16 bytes long.
 Data: <0 &#138; &#246;           > 30 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000028E30876100, 16 bytes long.
 Data: <&#224; &#138; &#246;           > E0 02 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000028E30876070, 16 bytes long.
 Data: <  &#138; &#246;           > 10 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000028E30876340, 16 bytes long.
 Data: <p &#138; &#246;           > 70 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000028E30875BF0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 88 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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