Task 38608591

Name tnks2_A16_A11_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND9081_1
Workunit 31561850
Created 14 Apr 2026, 17:07:36 UTC
Sent 14 Apr 2026, 17:07:43 UTC
Report deadline 19 Apr 2026, 17:07:43 UTC
Received 14 Apr 2026, 20:57:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617738
Run time 3 hours 49 min 56 sec
CPU time 3 hours 51 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,213.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 5.76 GB
Peak swap size 6.60 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:09:04 (17816): wrapper (7.9.26016): starting
12:09:04 (17816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A11_0.pdb
QB_A16_A11_0.xml
QB_A16_A11.inpcrd
QB_A16_A11_input.yaml
QB_A16_A11.pdb
QB_A16_A11.prmtop
QB_A16_A11_sys.xml
run.bat
run.sh
12:09:06 (17816): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:09:06 (17816): 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
15:56:32 (17816): C:/Windows/system32/cmd.exe exited; CPU time 13906.390625
15:56:32 (17816): 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: 171063945 bytes.
Dumping objects ->
{3835250} normal block at 0x000001B37BC4A810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001B37BC4A9D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001B37BC4A340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000001B37BC25750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001B37BC25360, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000001B37D86B070, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000001B37D87F420, 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) : {3835161} normal block at 0x000001B37BC1DA10, 8 bytes long.
 Data: <  &#191;{&#179;   > 00 00 BF 7B B3 01 00 00 
{3834554} normal block at 0x000001B37D87EBE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001B37BC1E410, 8 bytes long.
 Data: <@&#218;&#192;{&#179;   > 40 DA C0 7B B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B37BC111F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B37BC12040, 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 0x000001B37BC26AC0, 16 bytes long.
 Data: <Ho&#194;{&#179;           > 48 6F C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B37BC265C0, 16 bytes long.
 Data: < o&#194;{&#179;           > 20 6F C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B37BC1FEB0, 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 0x000001B37BC262F0, 16 bytes long.
 Data: <&#248;n&#194;{&#179;           > F8 6E C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B37BC267F0, 16 bytes long.
 Data: <&#208;n&#194;{&#179;           > D0 6E C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B37BC25F30, 16 bytes long.
 Data: <&#168;n&#194;{&#179;           > A8 6E C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B37BC25C60, 16 bytes long.
 Data: < n&#194;{&#179;           > 80 6E C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B37BC25670, 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 0x000001B37BC26980, 16 bytes long.
 Data: < &#245;&#192;{&#179;           > 98 F5 C0 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B37BC1FD90, 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 0x000001B37BC26340, 16 bytes long.
 Data: <p&#245;&#192;{&#179;           > 70 F5 C0 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B37BC25E40, 16 bytes long.
 Data: <H&#245;&#192;{&#179;           > 48 F5 C0 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B37BC26570, 16 bytes long.
 Data: < &#245;&#192;{&#179;           > 20 F5 C0 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B37BC25D50, 16 bytes long.
 Data: <&#248;&#244;&#192;{&#179;           > F8 F4 C0 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B37BC26890, 16 bytes long.
 Data: <&#208;&#244;&#192;{&#179;           > D0 F4 C0 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B37BC262A0, 16 bytes long.
 Data: <&#168;&#244;&#192;{&#179;           > A8 F4 C0 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B37BC1FFD0, 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 0x000001B37BC26A70, 16 bytes long.
 Data: < &#244;&#192;{&#179;           > 80 F4 C0 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B37BC0F480, 320 bytes long.
 Data: <pj&#194;{&#179;   &#208;&#255;&#193;{&#179;   > 70 6A C2 7B B3 01 00 00 D0 FF C1 7B B3 01 00 00 
{276} normal block at 0x000001B37BC26660, 16 bytes long.
 Data: <`n&#194;{&#179;           > 60 6E C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B37BC26160, 16 bytes long.
 Data: <8n&#194;{&#179;           > 38 6E C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B37BC1FAF0, 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 0x000001B37BC268E0, 16 bytes long.
 Data: < n&#194;{&#179;           > 10 6E C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B37BC1FF10, 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 0x000001B37BC267A0, 16 bytes long.
 Data: <Xm&#194;{&#179;           > 58 6D C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B37BC26480, 16 bytes long.
 Data: <0m&#194;{&#179;           > 30 6D C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B37BC26840, 16 bytes long.
 Data: < m&#194;{&#179;           > 08 6D C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B37BC26020, 16 bytes long.
 Data: <&#224;l&#194;{&#179;           > E0 6C C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B37BC26110, 16 bytes long.
 Data: <&#184;l&#194;{&#179;           > B8 6C C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B37BC26BB0, 16 bytes long.
 Data: < l&#194;{&#179;           > 90 6C C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B37BC26B60, 16 bytes long.
 Data: <&#176;T&#194;{&#179;           > B0 54 C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B37BC254B0, 40 bytes long.
 Data: <`k&#194;{&#179;   p&#176;&#134;}&#179;   > 60 6B C2 7B B3 01 00 00 70 B0 86 7D B3 01 00 00 
{262} normal block at 0x000001B37BC260C0, 16 bytes long.
 Data: <pl&#194;{&#179;           > 70 6C C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B37BC26930, 16 bytes long.
 Data: <Hl&#194;{&#179;           > 48 6C C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B37BC1FE50, 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 0x000001B37BC25EE0, 16 bytes long.
 Data: < l&#194;{&#179;           > 20 6C C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B37BC26C20, 992 bytes long.
 Data: <&#224;^&#194;{&#179;   P&#254;&#193;{&#179;   > E0 5E C2 7B B3 01 00 00 50 FE C1 7B B3 01 00 00 
{94} normal block at 0x000001B37BC1FC10, 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 0x000001B37BC1D5B0, 16 bytes long.
 Data: < R&#194;{&#179;           > 80 52 C2 7B B3 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001B37BC25280, 40 bytes long.
 Data: <&#176;&#213;&#193;{&#179;    &#252;&#193;{&#179;   > B0 D5 C1 7B B3 01 00 00 10 FC C1 7B B3 01 00 00 
{71} normal block at 0x000001B37BC1E000, 16 bytes long.
 Data: < &#234;;k&#247;           > 80 EA 3B 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B37BC1D920, 16 bytes long.
 Data: <@&#233;;k&#247;           > 40 E9 3B 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B37BC1DFB0, 16 bytes long.
 Data: <&#248;W8k&#247;           > F8 57 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B37BC1E230, 16 bytes long.
 Data: <&#216;W8k&#247;           > D8 57 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B37BC1D6F0, 16 bytes long.
 Data: <P 8k&#247;           > 50 04 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B37BC1DBA0, 16 bytes long.
 Data: <0 8k&#247;           > 30 04 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B37BC1D600, 16 bytes long.
 Data: <&#224; 8k&#247;           > E0 02 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B37BC1DF10, 16 bytes long.
 Data: <  8k&#247;           > 10 04 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B37BC1E370, 16 bytes long.
 Data: <p 8k&#247;           > 70 04 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B37BC1D970, 16 bytes long.
 Data: < &#192;6k&#247;           > 18 C0 36 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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