Task 38610665

Name tnks2_A18_A26_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND4150_0
Workunit 31563526
Created 15 Apr 2026, 11:56:06 UTC
Sent 15 Apr 2026, 11:56:13 UTC
Report deadline 20 Apr 2026, 11:56:13 UTC
Received 16 Apr 2026, 1:51:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620393
Run time 3 hours 3 min 58 sec
CPU time 2 hours 54 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 41,942.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 551.18 MB
Peak swap size 8.22 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:47:52 (18016): wrapper (7.9.26016): starting
00:47:52 (18016): 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
00:47:53 (18016): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:47:53 (18016): 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\4\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\4\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
03:50:28 (18016): C:/Windows/system32/cmd.exe exited; CPU time 10459.156250
03:50:28 (18016): 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: 216078029 bytes.
Dumping objects ->
{3835208} normal block at 0x0000018E3E696640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000018E3E6965D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000018E3E696560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835175} normal block at 0x0000018E3E696480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x0000018E3E696720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835133} normal block at 0x0000018E4038BDE0, 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) : {3835120} normal block at 0x0000018E3E68D440, 8 bytes long.
 Data: <  `>&#142;   > 00 00 60 3E 8E 01 00 00 
{3833961} normal block at 0x0000018E3E68E200, 8 bytes long.
 Data: <&#160;F>@&#142;   > A0 46 3E 40 8E 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000018E3E680A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018E3E682200, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000018E3E6957F0, 16 bytes long.
 Data: <8mi>&#142;           > 38 6D 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018E3E695750, 16 bytes long.
 Data: < mi>&#142;           > 10 6D 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018E3E68FA60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000018E3E695700, 16 bytes long.
 Data: <&#232;li>&#142;           > E8 6C 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018E3E695B60, 16 bytes long.
 Data: <&#192;li>&#142;           > C0 6C 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018E3E695B10, 16 bytes long.
 Data: < li>&#142;           > 98 6C 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018E3E6956B0, 16 bytes long.
 Data: <pli>&#142;           > 70 6C 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018E3E6968E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000018E3E695660, 16 bytes long.
 Data: <&#216; h>&#142;           > D8 08 68 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018E3E68FA00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000018E3E695610, 16 bytes long.
 Data: <&#176; h>&#142;           > B0 08 68 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018E3E6954D0, 16 bytes long.
 Data: <  h>&#142;           > 88 08 68 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018E3E695AC0, 16 bytes long.
 Data: <` h>&#142;           > 60 08 68 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018E3E6953E0, 16 bytes long.
 Data: <8 h>&#142;           > 38 08 68 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018E3E6952F0, 16 bytes long.
 Data: <  h>&#142;           > 10 08 68 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018E3E694F30, 16 bytes long.
 Data: <&#232; h>&#142;           > E8 07 68 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018E3E690120, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000018E3E6952A0, 16 bytes long.
 Data: <&#192; h>&#142;           > C0 07 68 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018E3E6807C0, 320 bytes long.
 Data: <&#160;Ri>&#142;     i>&#142;   > A0 52 69 3E 8E 01 00 00 20 01 69 3E 8E 01 00 00 
{276} normal block at 0x0000018E3E695160, 16 bytes long.
 Data: <Pli>&#142;           > 50 6C 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018E3E694E90, 16 bytes long.
 Data: <(li>&#142;           > 28 6C 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018E3E68F9A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000018E3E695250, 16 bytes long.
 Data: < li>&#142;           > 00 6C 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018E3E68F6A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000018E3E695480, 16 bytes long.
 Data: <Hki>&#142;           > 48 6B 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018E3E695C00, 16 bytes long.
 Data: < ki>&#142;           > 20 6B 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018E3E6955C0, 16 bytes long.
 Data: <&#248;ji>&#142;           > F8 6A 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018E3E695570, 16 bytes long.
 Data: <&#208;ji>&#142;           > D0 6A 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018E3E695BB0, 16 bytes long.
 Data: <&#168;ji>&#142;           > A8 6A 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018E3E695390, 16 bytes long.
 Data: < ji>&#142;           > 80 6A 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018E3E695D90, 16 bytes long.
 Data: <phi>&#142;           > 70 68 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018E3E696870, 40 bytes long.
 Data: < ]i>&#142;   &#224;&#189;8@&#142;   > 90 5D 69 3E 8E 01 00 00 E0 BD 38 40 8E 01 00 00 
{262} normal block at 0x0000018E3E695110, 16 bytes long.
 Data: <`ji>&#142;           > 60 6A 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018E3E6957A0, 16 bytes long.
 Data: <8ji>&#142;           > 38 6A 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018E3E6902A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000018E3E695340, 16 bytes long.
 Data: < ji>&#142;           > 10 6A 69 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018E3E696A10, 992 bytes long.
 Data: <@Si>&#142;   &#160; i>&#142;   > 40 53 69 3E 8E 01 00 00 A0 02 69 3E 8E 01 00 00 
{94} normal block at 0x0000018E3E6904E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000018E3E68E1B0, 16 bytes long.
 Data: <&#160;&#199;g>&#142;           > A0 C7 67 3E 8E 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000018E3E67C7A0, 40 bytes long.
 Data: <&#176;&#225;h>&#142;   &#224; i>&#142;   > B0 E1 68 3E 8E 01 00 00 E0 04 69 3E 8E 01 00 00 
{71} normal block at 0x0000018E3E68E070, 16 bytes long.
 Data: < &#234;4H&#247;           > 80 EA 34 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018E3E68D3F0, 16 bytes long.
 Data: <@&#233;4H&#247;           > 40 E9 34 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018E3E68D350, 16 bytes long.
 Data: <&#248;W1H&#247;           > F8 57 31 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018E3E68DA30, 16 bytes long.
 Data: <&#216;W1H&#247;           > D8 57 31 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018E3E68DFD0, 16 bytes long.
 Data: <P 1H&#247;           > 50 04 31 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018E3E68DDA0, 16 bytes long.
 Data: <0 1H&#247;           > 30 04 31 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018E3E68E020, 16 bytes long.
 Data: <&#224; 1H&#247;           > E0 02 31 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018E3E68E250, 16 bytes long.
 Data: <  1H&#247;           > 10 04 31 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018E3E68DCB0, 16 bytes long.
 Data: <p 1H&#247;           > 70 04 31 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018E3E68E2A0, 16 bytes long.
 Data: < &#192;/H&#247;           > 18 C0 2F 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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