Task 38609043

Name tnks2_A05_A13_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND8607_1
Workunit 31562183
Created 14 Apr 2026, 20:33:17 UTC
Sent 14 Apr 2026, 20:33:29 UTC
Report deadline 19 Apr 2026, 20:33:29 UTC
Received 15 Apr 2026, 9:08:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 551802
Run time 8 hours 0 min
CPU time 8 hours 0 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 545.01 MB
Peak swap size 14.14 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:19:54 (27704): wrapper (7.9.26016): starting
18:19:54 (27704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A13_0.pdb
QB_A05_A13_0.xml
QB_A05_A13.inpcrd
QB_A05_A13_input.yaml
QB_A05_A13.pdb
QB_A05_A13.prmtop
QB_A05_A13_sys.xml
run.bat
run.sh
18:19:58 (27704): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:19:58 (27704): 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\1\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\1\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
02:04:27 (27704): C:/Windows/system32/cmd.exe exited; CPU time 28800.359375
02:04:27 (27704): 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: 437203075 bytes.
Dumping objects ->
{3835251} normal block at 0x0000019B192B6CC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000019B192B75F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000019B192B7510, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x0000019B192B70B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000019B192B6BE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x0000019B1AFEC610, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000019B1B04E050, 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) : {3835162} normal block at 0x0000019B19287A50, 8 bytes long.
 Data: <  % &#155;   > 00 00 25 19 9B 01 00 00 
{3834552} normal block at 0x0000019B1B04DFA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000019B19287D20, 8 bytes long.
 Data: <@P  &#155;   > 40 50 0D 1B 9B 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000019B19290F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019B1927B690, 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 0x0000019B19292CD0, 16 bytes long.
 Data: <&#184;E) &#155;           > B8 45 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019B192922D0, 16 bytes long.
 Data: < E) &#155;           > 90 45 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019B1928C380, 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 0x0000019B19292230, 16 bytes long.
 Data: <hE) &#155;           > 68 45 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019B19292D70, 16 bytes long.
 Data: <@E) &#155;           > 40 45 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019B19292C80, 16 bytes long.
 Data: < E) &#155;           > 18 45 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019B19292C30, 16 bytes long.
 Data: <&#240;D) &#155;           > F0 44 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019B1928E360, 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 0x0000019B19292730, 16 bytes long.
 Data: <Xc' &#155;           > 58 63 27 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019B1928C320, 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 0x0000019B19292460, 16 bytes long.
 Data: <0c' &#155;           > 30 63 27 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019B192926E0, 16 bytes long.
 Data: < c' &#155;           > 08 63 27 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019B19292B90, 16 bytes long.
 Data: <&#224;b' &#155;           > E0 62 27 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019B19292E10, 16 bytes long.
 Data: <&#184;b' &#155;           > B8 62 27 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019B19292AA0, 16 bytes long.
 Data: < b' &#155;           > 90 62 27 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019B19291FB0, 16 bytes long.
 Data: <hb' &#155;           > 68 62 27 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019B1928BD80, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{277} normal block at 0x0000019B192927D0, 16 bytes long.
 Data: <@b' &#155;           > 40 62 27 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019B19276240, 320 bytes long.
 Data: <&#208;') &#155;    &#189;( &#155;   > D0 27 29 19 9B 01 00 00 80 BD 28 19 9B 01 00 00 
{275} normal block at 0x0000019B192921E0, 16 bytes long.
 Data: <&#208;D) &#155;           > D0 44 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019B19292DC0, 16 bytes long.
 Data: <&#168;D) &#155;           > A8 44 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019B1928C1A0, 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 0x0000019B19292000, 16 bytes long.
 Data: < D) &#155;           > 80 44 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019B1928C920, 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 0x0000019B19292190, 16 bytes long.
 Data: <&#200;C) &#155;           > C8 43 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019B19292640, 16 bytes long.
 Data: <&#160;C) &#155;           > A0 43 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019B192925F0, 16 bytes long.
 Data: <xC) &#155;           > 78 43 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019B19292410, 16 bytes long.
 Data: <PC) &#155;           > 50 43 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019B19292280, 16 bytes long.
 Data: <(C) &#155;           > 28 43 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019B19292B40, 16 bytes long.
 Data: < C) &#155;           > 00 43 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019B19292820, 16 bytes long.
 Data: <&#240;&#226;( &#155;           > F0 E2 28 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019B1928E2F0, 40 bytes long.
 Data: < () &#155;    &#198;&#254; &#155;   > 20 28 29 19 9B 01 00 00 10 C6 FE 1A 9B 01 00 00 
{261} normal block at 0x0000019B19292960, 16 bytes long.
 Data: <&#224;B) &#155;           > E0 42 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019B19291F10, 16 bytes long.
 Data: <&#184;B) &#155;           > B8 42 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019B1928C8C0, 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 0x0000019B192925A0, 16 bytes long.
 Data: < B) &#155;           > 90 42 29 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019B19294290, 992 bytes long.
 Data: <&#160;%) &#155;   &#192;&#200;( &#155;   > A0 25 29 19 9B 01 00 00 C0 C8 28 19 9B 01 00 00 
{93} normal block at 0x0000019B1928BEA0, 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 0x0000019B192878C0, 16 bytes long.
 Data: < &#226;( &#155;           > 80 E2 28 19 9B 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000019B1928E280, 40 bytes long.
 Data: <&#192;x( &#155;   &#160;&#190;( &#155;   > C0 78 28 19 9B 01 00 00 A0 BE 28 19 9B 01 00 00 
{70} normal block at 0x0000019B192876E0, 16 bytes long.
 Data: < &#234; &#236;&#246;           > 80 EA 81 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019B19287190, 16 bytes long.
 Data: <@&#233; &#236;&#246;           > 40 E9 81 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019B192870F0, 16 bytes long.
 Data: <&#248;W~&#236;&#246;           > F8 57 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019B19287000, 16 bytes long.
 Data: <&#216;W~&#236;&#246;           > D8 57 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019B19287CD0, 16 bytes long.
 Data: <P ~&#236;&#246;           > 50 04 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019B19287B90, 16 bytes long.
 Data: <0 ~&#236;&#246;           > 30 04 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019B19287DC0, 16 bytes long.
 Data: <&#224; ~&#236;&#246;           > E0 02 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019B192870A0, 16 bytes long.
 Data: <  ~&#236;&#246;           > 10 04 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019B19287C80, 16 bytes long.
 Data: <p ~&#236;&#246;           > 70 04 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019B19286FB0, 16 bytes long.
 Data: < &#192;|&#236;&#246;           > 18 C0 7C EC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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