Task 38612390

Name tnks2_A18_A26_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND1171_0
Workunit 31565006
Created 16 Apr 2026, 6:41:20 UTC
Sent 16 Apr 2026, 6:41:33 UTC
Report deadline 21 Apr 2026, 6:41:33 UTC
Received 16 Apr 2026, 13:58:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619891
Run time 4 hours 2 min 16 sec
CPU time 3 hours 33 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,318.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 571.85 MB
Peak swap size 11.16 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:53:49 (11152): wrapper (7.9.26016): starting
03:53:49 (11152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
run.bat
run.sh
03:53:51 (11152): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:53:51 (11152): 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\10\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\10\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
07:58:07 (11152): C:/Windows/system32/cmd.exe exited; CPU time 12821.281250
07:58:07 (11152): 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: 347346835 bytes.
Dumping objects ->
{3835290} normal block at 0x000001E683E47E80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835279} normal block at 0x000001E683E479B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x000001E683E478D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835257} normal block at 0x000001E6817A6640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001E6817A65D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835215} normal block at 0x000001E683CF0A50, 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) : {3835202} normal block at 0x000001E681799950, 8 bytes long.
 Data: <  r &#230;   > 00 00 72 81 E6 01 00 00 
{3833995} normal block at 0x000001E681799FE0, 8 bytes long.
 Data: <p&#137;&#231;&#131;&#230;   > 70 89 E7 83 E6 01 00 00 
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x000001E681791FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000001E68179C580, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{313} normal block at 0x000001E6817A9430, 16 bytes long.
 Data: <H&#164;z &#230;           > 48 A4 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001E6817A9C50, 16 bytes long.
 Data: < &#164;z &#230;           > 20 A4 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001E6817A3D10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{310} normal block at 0x000001E6817A9BB0, 16 bytes long.
 Data: <&#248;&#163;z &#230;           > F8 A3 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001E6817A93E0, 16 bytes long.
 Data: <&#208;&#163;z &#230;           > D0 A3 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001E6817A9E30, 16 bytes long.
 Data: <&#168;&#163;z &#230;           > A8 A3 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001E6817A9D90, 16 bytes long.
 Data: < &#163;z &#230;           > 80 A3 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001E6817A6950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{305} normal block at 0x000001E6817A94D0, 16 bytes long.
 Data: <8/y &#230;           > 38 2F 79 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001E6817A3C50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{303} normal block at 0x000001E6817A92A0, 16 bytes long.
 Data: < /y &#230;           > 10 2F 79 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001E6817A97A0, 16 bytes long.
 Data: <&#232;.y &#230;           > E8 2E 79 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E6817A8F30, 16 bytes long.
 Data: <&#192;.y &#230;           > C0 2E 79 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E6817A9DE0, 16 bytes long.
 Data: < .y &#230;           > 98 2E 79 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E6817A8FD0, 16 bytes long.
 Data: <p.y &#230;           > 70 2E 79 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E6817A9250, 16 bytes long.
 Data: <H.y &#230;           > 48 2E 79 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E6817A3170, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{295} normal block at 0x000001E6817A9980, 16 bytes long.
 Data: < .y &#230;           > 20 2E 79 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E681792E20, 320 bytes long.
 Data: <  z &#230;   p1z &#230;   > 80 99 7A 81 E6 01 00 00 70 31 7A 81 E6 01 00 00 
{293} normal block at 0x000001E6817A9E80, 16 bytes long.
 Data: <`&#163;z &#230;           > 60 A3 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E6817A9B60, 16 bytes long.
 Data: <8&#163;z &#230;           > 38 A3 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E6817A3770, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{290} normal block at 0x000001E6817A9200, 16 bytes long.
 Data: < &#163;z &#230;           > 10 A3 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E6817A3650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{288} normal block at 0x000001E6817A9CF0, 16 bytes long.
 Data: <X&#162;z &#230;           > 58 A2 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E6817A92F0, 16 bytes long.
 Data: <0&#162;z &#230;           > 30 A2 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E6817A9CA0, 16 bytes long.
 Data: < &#162;z &#230;           > 08 A2 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E6817A9160, 16 bytes long.
 Data: <&#224;&#161;z &#230;           > E0 A1 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E6817A9AC0, 16 bytes long.
 Data: <&#184;&#161;z &#230;           > B8 A1 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E6817A96B0, 16 bytes long.
 Data: < &#161;z &#230;           > 90 A1 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E6817A9C00, 16 bytes long.
 Data: <&#208;lz &#230;           > D0 6C 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E6817A6CD0, 40 bytes long.
 Data: < &#156;z &#230;   P &#207;&#131;&#230;   > 00 9C 7A 81 E6 01 00 00 50 0A CF 83 E6 01 00 00 
{279} normal block at 0x000001E6817A9610, 16 bytes long.
 Data: <p&#161;z &#230;           > 70 A1 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E6817A9A70, 16 bytes long.
 Data: <H&#161;z &#230;           > 48 A1 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E6817A3110, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{276} normal block at 0x000001E6817A99D0, 16 bytes long.
 Data: < &#161;z &#230;           > 20 A1 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E6817AA120, 992 bytes long.
 Data: <&#208; z &#230;    1z &#230;   > D0 99 7A 81 E6 01 00 00 10 31 7A 81 E6 01 00 00 
{111} normal block at 0x000001E6817A3050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{110} normal block at 0x000001E681799B80, 16 bytes long.
 Data: <&#176;fz &#230;           > B0 66 7A 81 E6 01 00 00 00 00 00 00 00 00 00 00 
{109} normal block at 0x000001E6817A66B0, 40 bytes long.
 Data: < &#155;y &#230;   P0z &#230;   > 80 9B 79 81 E6 01 00 00 50 30 7A 81 E6 01 00 00 
{88} normal block at 0x000001E6817999A0, 16 bytes long.
 Data: < &#234;I &#246;           > 80 EA 49 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001E681799B30, 16 bytes long.
 Data: <@&#233;I &#246;           > 40 E9 49 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001E681799860, 16 bytes long.
 Data: <&#248;WF &#246;           > F8 57 46 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001E681799F40, 16 bytes long.
 Data: <&#216;WF &#246;           > D8 57 46 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001E681799EF0, 16 bytes long.
 Data: <P F &#246;           > 50 04 46 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001E681799810, 16 bytes long.
 Data: <0 F &#246;           > 30 04 46 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001E681799A90, 16 bytes long.
 Data: <&#224; F &#246;           > E0 02 46 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001E681799EA0, 16 bytes long.
 Data: <  F &#246;           > 10 04 46 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001E68179A710, 16 bytes long.
 Data: <p F &#246;           > 70 04 46 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001E68179A580, 16 bytes long.
 Data: < &#192;D &#246;           > 18 C0 44 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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