Task 38613288

Name tnks2_A02_A18_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND7838_0
Workunit 31565794
Created 16 Apr 2026, 18:14:14 UTC
Sent 16 Apr 2026, 18:14:20 UTC
Report deadline 21 Apr 2026, 18:14:20 UTC
Received 16 Apr 2026, 22:04:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628937
Run time 3 hours 30 min 42 sec
CPU time 3 hours 16 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,303.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 537.45 MB
Peak swap size 6.59 GB
Peak disk usage 3.82 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:34:10 (10428): wrapper (7.9.26016): starting
19:34:10 (10428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A18_0.pdb
QB_A02_A18_0.xml
QB_A02_A18.inpcrd
QB_A02_A18_input.yaml
QB_A02_A18.pdb
QB_A02_A18.prmtop
QB_A02_A18_sys.xml
run.bat
run.sh
19:34:11 (10428): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:34:11 (10428): 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
23:03:43 (10428): C:/Windows/system32/cmd.exe exited; CPU time 11818.281250
23:03:43 (10428): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 169866351 bytes.
Dumping objects ->
{3835306} normal block at 0x000001E104F930C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x000001E1033147D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x000001E103314760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x000001E1033146F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001E103314680, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x000001E104F07800, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001E104F1DC90, 102 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) : {3835217} normal block at 0x000001E10330DBD0, 8 bytes long.
 Data: <  - &#225;   > 00 00 2D 03 E1 01 00 00 
{3834571} normal block at 0x000001E104F1E6E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001E10330D810, 8 bytes long.
 Data: <&#208;&#213;/ &#225;   > D0 D5 2F 03 E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E103300E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E1033024A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001E1033153E0, 16 bytes long.
 Data: < d1 &#225;           > 98 64 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E1033152A0, 16 bytes long.
 Data: <pd1 &#225;           > 70 64 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E103310F00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001E103315340, 16 bytes long.
 Data: <Hd1 &#225;           > 48 64 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E103315430, 16 bytes long.
 Data: < d1 &#225;           > 20 64 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E1033159D0, 16 bytes long.
 Data: <&#248;c1 &#225;           > F8 63 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E1033152F0, 16 bytes long.
 Data: <&#208;c1 &#225;           > D0 63 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E103314AE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001E103315ED0, 16 bytes long.
 Data: <&#184;&#252;/ &#225;           > B8 FC 2F 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E1033105A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001E1033151B0, 16 bytes long.
 Data: < &#252;/ &#225;           > 90 FC 2F 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E103315980, 16 bytes long.
 Data: <h&#252;/ &#225;           > 68 FC 2F 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E103315B10, 16 bytes long.
 Data: <@&#252;/ &#225;           > 40 FC 2F 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E103316060, 16 bytes long.
 Data: < &#252;/ &#225;           > 18 FC 2F 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E103315E30, 16 bytes long.
 Data: <&#240;&#251;/ &#225;           > F0 FB 2F 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E103315250, 16 bytes long.
 Data: <&#200;&#251;/ &#225;           > C8 FB 2F 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E103310EA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001E103316010, 16 bytes long.
 Data: <&#160;&#251;/ &#225;           > A0 FB 2F 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E1032FFBA0, 320 bytes long.
 Data: < `1 &#225;   &#160; 1 &#225;   > 10 60 31 03 E1 01 00 00 A0 0E 31 03 E1 01 00 00 
{274} normal block at 0x000001E103315CF0, 16 bytes long.
 Data: <&#176;c1 &#225;           > B0 63 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E103315C50, 16 bytes long.
 Data: < c1 &#225;           > 88 63 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E103310D80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001E103315D90, 16 bytes long.
 Data: <`c1 &#225;           > 60 63 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E103310F60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001E103315CA0, 16 bytes long.
 Data: <&#168;b1 &#225;           > A8 62 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E103315930, 16 bytes long.
 Data: < b1 &#225;           > 80 62 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E103315AC0, 16 bytes long.
 Data: <Xb1 &#225;           > 58 62 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E103315570, 16 bytes long.
 Data: <0b1 &#225;           > 30 62 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E103316100, 16 bytes long.
 Data: < b1 &#225;           > 08 62 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E103315660, 16 bytes long.
 Data: <&#224;a1 &#225;           > E0 61 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E1033160B0, 16 bytes long.
 Data: <&#160;E1 &#225;           > A0 45 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E1033145A0, 40 bytes long.
 Data: <&#176;`1 &#225;    x&#240; &#225;   > B0 60 31 03 E1 01 00 00 00 78 F0 04 E1 01 00 00 
{260} normal block at 0x000001E103315390, 16 bytes long.
 Data: <&#192;a1 &#225;           > C0 61 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E1033158E0, 16 bytes long.
 Data: < a1 &#225;           > 98 61 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E103310720, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001E103315200, 16 bytes long.
 Data: <pa1 &#225;           > 70 61 31 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E103316170, 992 bytes long.
 Data: < R1 &#225;     1 &#225;   > 00 52 31 03 E1 01 00 00 20 07 31 03 E1 01 00 00 
{92} normal block at 0x000001E103311320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001E10330DE00, 16 bytes long.
 Data: <0&#209;/ &#225;           > 30 D1 2F 03 E1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E1032FD130, 40 bytes long.
 Data: < &#222;0 &#225;     1 &#225;   > 00 DE 30 03 E1 01 00 00 20 13 31 03 E1 01 00 00 
{69} normal block at 0x000001E10330D900, 16 bytes long.
 Data: < &#234;&#241;H&#247;           > 80 EA F1 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E10330D7C0, 16 bytes long.
 Data: <@&#233;&#241;H&#247;           > 40 E9 F1 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E10330D630, 16 bytes long.
 Data: <&#248;W&#238;H&#247;           > F8 57 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E10330D590, 16 bytes long.
 Data: <&#216;W&#238;H&#247;           > D8 57 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E10330D1D0, 16 bytes long.
 Data: <P &#238;H&#247;           > 50 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E10330D770, 16 bytes long.
 Data: <0 &#238;H&#247;           > 30 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E10330D3B0, 16 bytes long.
 Data: <&#224; &#238;H&#247;           > E0 02 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E10330D040, 16 bytes long.
 Data: <  &#238;H&#247;           > 10 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E10330D720, 16 bytes long.
 Data: <p &#238;H&#247;           > 70 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E10330CEB0, 16 bytes long.
 Data: < &#192;&#236;H&#247;           > 18 C0 EC 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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