Task 38616354

Name p38_A22_A16_r0_1-QUICO_ATM_OpenFF_p38-5-6-RND5726_0
Workunit 31568280
Created 17 Apr 2026, 20:00:25 UTC
Sent 17 Apr 2026, 20:03:24 UTC
Report deadline 22 Apr 2026, 20:03:24 UTC
Received 19 Apr 2026, 8:25:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 579022
Run time 1 days 4 hours 40 min 15 sec
CPU time 1 days 4 hours 40 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,394.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.52 MB
Peak swap size 8.24 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:52:50 (32336): wrapper (7.9.26016): starting
23:52:50 (32336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A16_0.pdb
QB_A22_A16_0.xml
QB_A22_A16.inpcrd
QB_A22_A16_input.yaml
QB_A22_A16.pdb
QB_A22_A16.prmtop
QB_A22_A16_sys.xml
run.bat
run.sh
23:52:52 (32336): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:52:52 (32336): 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
04:24:10 (32336): C:/Windows/system32/cmd.exe exited; CPU time 103215.250000
04:24:10 (32336): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 1624804149 bytes.
Dumping objects ->
{3835494} normal block at 0x00000180D55F3E70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835483} normal block at 0x00000180D37E51A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x00000180D37E4C60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835461} normal block at 0x00000180D37E4DB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835450} normal block at 0x00000180D37E5050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835419} normal block at 0x00000180D5594ED0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x00000180D37DB460, 200 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) : {3835405} normal block at 0x00000180D37DDB70, 8 bytes long.
 Data: <  &#203;&#211;    > 00 00 CB D3 80 01 00 00 
{3834688} normal block at 0x00000180D37DB350, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833973} normal block at 0x00000180D37DD9E0, 8 bytes long.
 Data: <&#192;Eb&#213;    > C0 45 62 D5 80 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000180D37D1830, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000180D37D1E90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x00000180D37E6800, 16 bytes long.
 Data: <8l~&#211;            > 38 6C 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000180D37E67B0, 16 bytes long.
 Data: < l~&#211;            > 10 6C 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000180D37DF8B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x00000180D37E6120, 16 bytes long.
 Data: <&#232;k~&#211;            > E8 6B 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000180D37E6440, 16 bytes long.
 Data: <&#192;k~&#211;            > C0 6B 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000180D37E5D10, 16 bytes long.
 Data: < k~&#211;            > 98 6B 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000180D37E5B80, 16 bytes long.
 Data: <pk~&#211;            > 70 6B 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000180D37E50C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x00000180D37E5EF0, 16 bytes long.
 Data: <X }&#211;            > 58 01 7D D3 80 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000180D37DFF70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x00000180D37E63A0, 16 bytes long.
 Data: <0 }&#211;            > 30 01 7D D3 80 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000180D37E59F0, 16 bytes long.
 Data: <  }&#211;            > 08 01 7D D3 80 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000180D37E6670, 16 bytes long.
 Data: <&#224; }&#211;            > E0 00 7D D3 80 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000180D37E5AE0, 16 bytes long.
 Data: <&#184; }&#211;            > B8 00 7D D3 80 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000180D37E63F0, 16 bytes long.
 Data: <  }&#211;            > 90 00 7D D3 80 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000180D37E59A0, 16 bytes long.
 Data: <h }&#211;            > 68 00 7D D3 80 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000180D37DFC70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x00000180D37E6350, 16 bytes long.
 Data: <@ }&#211;            > 40 00 7D D3 80 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000180D37D0040, 320 bytes long.
 Data: <Pc~&#211;    p&#252;}&#211;    > 50 63 7E D3 80 01 00 00 70 FC 7D D3 80 01 00 00 
{282} normal block at 0x00000180D37E5F90, 16 bytes long.
 Data: <Pk~&#211;            > 50 6B 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000180D37E5A40, 16 bytes long.
 Data: <(k~&#211;            > 28 6B 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000180D37DF850, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x00000180D37E5CC0, 16 bytes long.
 Data: < k~&#211;            > 00 6B 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000180D37DFC10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x00000180D37E6030, 16 bytes long.
 Data: <Hj~&#211;            > 48 6A 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000180D37E5E00, 16 bytes long.
 Data: < j~&#211;            > 20 6A 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000180D37E6620, 16 bytes long.
 Data: <&#248;i~&#211;            > F8 69 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000180D37E65D0, 16 bytes long.
 Data: <&#208;i~&#211;            > D0 69 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000180D37E6300, 16 bytes long.
 Data: <&#168;i~&#211;            > A8 69 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000180D37E62B0, 16 bytes long.
 Data: < i~&#211;            > 80 69 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000180D37E6260, 16 bytes long.
 Data: < K~&#211;            > 80 4B 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000180D37E4B80, 40 bytes long.
 Data: <`b~&#211;    &#208;NY&#213;    > 60 62 7E D3 80 01 00 00 D0 4E 59 D5 80 01 00 00 
{268} normal block at 0x00000180D37E61C0, 16 bytes long.
 Data: <`i~&#211;            > 60 69 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000180D37E5950, 16 bytes long.
 Data: <8i~&#211;            > 38 69 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000180D37E03F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x00000180D37E5C20, 16 bytes long.
 Data: < i~&#211;            > 10 69 7E D3 80 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000180D37E6910, 992 bytes long.
 Data: < \~&#211;    &#240; ~&#211;    > 20 5C 7E D3 80 01 00 00 F0 03 7E D3 80 01 00 00 
{100} normal block at 0x00000180D37DFDF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x00000180D37DD440, 16 bytes long.
 Data: <&#208;&#230;|&#211;            > D0 E6 7C D3 80 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x00000180D37CE6D0, 40 bytes long.
 Data: <@&#212;}&#211;    &#240;&#253;}&#211;    > 40 D4 7D D3 80 01 00 00 F0 FD 7D D3 80 01 00 00 
{77} normal block at 0x00000180D37DD710, 16 bytes long.
 Data: < &#234;}&#196;&#247;           > 80 EA 7D C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000180D37DDA30, 16 bytes long.
 Data: <@&#233;}&#196;&#247;           > 40 E9 7D C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000180D37DDDF0, 16 bytes long.
 Data: <&#248;Wz&#196;&#247;           > F8 57 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000180D37DD7B0, 16 bytes long.
 Data: <&#216;Wz&#196;&#247;           > D8 57 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000180D37DD6C0, 16 bytes long.
 Data: <P z&#196;&#247;           > 50 04 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000180D37DD670, 16 bytes long.
 Data: <0 z&#196;&#247;           > 30 04 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000180D37DDC10, 16 bytes long.
 Data: <&#224; z&#196;&#247;           > E0 02 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000180D37DD760, 16 bytes long.
 Data: <  z&#196;&#247;           > 10 04 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000180D37DE070, 16 bytes long.
 Data: <p z&#196;&#247;           > 70 04 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000180D37DD620, 16 bytes long.
 Data: < &#192;x&#196;&#247;           > 18 C0 78 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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