Task 38613948

Name p38_A23_A28_r0_4-QUICO_ATM_OpenFF_p38-5-6-RND8819_0
Workunit 31566358
Created 17 Apr 2026, 5:09:12 UTC
Sent 17 Apr 2026, 5:09:13 UTC
Report deadline 22 Apr 2026, 5:09:13 UTC
Received 17 Apr 2026, 8:38:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 3 hours 29 min 13 sec
CPU time 3 hours 23 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.36 MB
Peak swap size 12.96 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:09:54 (19140): wrapper (7.9.26016): starting
07:09:54 (19140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
07:09:55 (19140): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:09:55 (19140): 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
10:38:33 (19140): C:/Windows/system32/cmd.exe exited; CPU time 12204.265625
10:38:33 (19140): 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: 208363327 bytes.
Dumping objects ->
{3835232} normal block at 0x0000020B5B8454D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000020B5B845460, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000020B5B845310, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x0000020B5B8452A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x0000020B5B8453F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x0000020B5D4B67B0, 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) : {3835144} normal block at 0x0000020B5B83DB80, 8 bytes long.
 Data: <  |[    > 00 00 7C 5B 0B 02 00 00 
{3833957} normal block at 0x0000020B5B83E080, 8 bytes long.
 Data: < IT]    > 10 49 54 5D 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020B5B831220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020B5B831BD0, 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 0x0000020B5B846200, 16 bytes long.
 Data: <&#248;n&#132;[            > F8 6E 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020B5B846700, 16 bytes long.
 Data: <&#208;n&#132;[            > D0 6E 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020B5B83F930, 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 0x0000020B5B845EE0, 16 bytes long.
 Data: <&#168;n&#132;[            > A8 6E 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020B5B846A70, 16 bytes long.
 Data: < n&#132;[            > 80 6E 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020B5B8469D0, 16 bytes long.
 Data: <Xn&#132;[            > 58 6E 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020B5B846980, 16 bytes long.
 Data: <0n&#132;[            > 30 6E 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020B5B845690, 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 0x0000020B5B845E40, 16 bytes long.
 Data: <H  [            > 48 00 83 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020B5B83FA50, 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 0x0000020B5B846520, 16 bytes long.
 Data: <   [            > 20 00 83 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020B5B846AC0, 16 bytes long.
 Data: <&#248; &#130;[            > F8 FF 82 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020B5B846160, 16 bytes long.
 Data: <&#208; &#130;[            > D0 FF 82 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020B5B846930, 16 bytes long.
 Data: <&#168; &#130;[            > A8 FF 82 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020B5B845C60, 16 bytes long.
 Data: <  &#130;[            > 80 FF 82 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020B5B845C10, 16 bytes long.
 Data: <X &#130;[            > 58 FF 82 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020B5B840470, 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 0x0000020B5B846660, 16 bytes long.
 Data: <0 &#130;[            > 30 FF 82 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020B5B82FF30, 320 bytes long.
 Data: <`f&#132;[    p &#132;[    > 60 66 84 5B 0B 02 00 00 70 04 84 5B 0B 02 00 00 
{274} normal block at 0x0000020B5B846B60, 16 bytes long.
 Data: < n&#132;[            > 10 6E 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020B5B846020, 16 bytes long.
 Data: <&#232;m&#132;[            > E8 6D 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020B5B840170, 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 0x0000020B5B8460C0, 16 bytes long.
 Data: <&#192;m&#132;[            > C0 6D 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020B5B83FF90, 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 0x0000020B5B846110, 16 bytes long.
 Data: < m&#132;[            > 08 6D 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020B5B846890, 16 bytes long.
 Data: <&#224;l&#132;[            > E0 6C 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020B5B846610, 16 bytes long.
 Data: <&#184;l&#132;[            > B8 6C 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020B5B846430, 16 bytes long.
 Data: < l&#132;[            > 90 6C 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020B5B846A20, 16 bytes long.
 Data: <hl&#132;[            > 68 6C 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020B5B8461B0, 16 bytes long.
 Data: <@l&#132;[            > 40 6C 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020B5B8465C0, 16 bytes long.
 Data: <pP&#132;[            > 70 50 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020B5B845070, 40 bytes long.
 Data: <&#192;e&#132;[    &#176;gK]    > C0 65 84 5B 0B 02 00 00 B0 67 4B 5D 0B 02 00 00 
{260} normal block at 0x0000020B5B845DA0, 16 bytes long.
 Data: < l&#132;[            > 20 6C 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020B5B8462F0, 16 bytes long.
 Data: <&#248;k&#132;[            > F8 6B 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020B5B840410, 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 0x0000020B5B8467F0, 16 bytes long.
 Data: <&#208;k&#132;[            > D0 6B 84 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020B5B846BD0, 992 bytes long.
 Data: <&#240;g&#132;[      &#132;[    > F0 67 84 5B 0B 02 00 00 10 04 84 5B 0B 02 00 00 
{92} normal block at 0x0000020B5B840110, 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 0x0000020B5B83E210, 16 bytes long.
 Data: < &#212;&#130;[            > 90 D4 82 5B 0B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020B5B82D490, 40 bytes long.
 Data: < &#226; [      &#132;[    > 10 E2 83 5B 0B 02 00 00 10 01 84 5B 0B 02 00 00 
{69} normal block at 0x0000020B5B83D540, 16 bytes long.
 Data: < &#234; &#180;&#247;           > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020B5B83DD10, 16 bytes long.
 Data: <@&#233; &#180;&#247;           > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020B5B83D900, 16 bytes long.
 Data: <&#248;W &#180;&#247;           > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020B5B83E2B0, 16 bytes long.
 Data: <&#216;W &#180;&#247;           > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020B5B83DA40, 16 bytes long.
 Data: <P  &#180;&#247;           > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020B5B83D9F0, 16 bytes long.
 Data: <0  &#180;&#247;           > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020B5B83E1C0, 16 bytes long.
 Data: <&#224;  &#180;&#247;           > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020B5B83D6D0, 16 bytes long.
 Data: <   &#180;&#247;           > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020B5B83D9A0, 16 bytes long.
 Data: <p  &#180;&#247;           > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020B5B83D4F0, 16 bytes long.
 Data: < &#192; &#180;&#247;           > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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