Task 38601550

Name p38_A19_A31_r0_1-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND6185_0
Workunit 31556086
Created 9 Apr 2026, 14:49:33 UTC
Sent 9 Apr 2026, 14:49:39 UTC
Report deadline 14 Apr 2026, 14:49:39 UTC
Received 10 Apr 2026, 2:55:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 5 hours 5 min 42 sec
CPU time 4 hours 45 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 651.84 MB
Peak swap size 9.85 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:44:01 (12024): wrapper (7.9.26016): starting
23:44:01 (12024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
23:44:03 (12024): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:44:03 (12024): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
04:53:26 (12024): C:/Windows/system32/cmd.exe exited; CPU time 17151.937500
04:53:26 (12024): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 201953109 bytes.
Dumping objects ->
{3835250} normal block at 0x0000019DC7B392F0, 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 0x0000019DC5D108D0, 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 0x0000019DC5D10780, 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 0x0000019DC5D10710, 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 0x0000019DC5D10860, 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 0x0000019DC7B46400, 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 0x0000019DC7B37E60, 235 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 0x0000019DC5D0D420, 8 bytes long.
 Data: <  &#205;&#197;    > 00 00 CD C5 9D 01 00 00 
{3834559} normal block at 0x0000019DC5CFBA60, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000019DC5D0D970, 8 bytes long.
 Data: <&#176;&#215;&#207;&#197;    > B0 D7 CF C5 9D 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000019DC5D00920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019DC5D01930, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000019DC5D15E10, 16 bytes long.
 Data: < g&#209;&#197;            > 98 67 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019DC5D159B0, 16 bytes long.
 Data: <pg&#209;&#197;            > 70 67 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019DC5D113A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000019DC5D15960, 16 bytes long.
 Data: <Hg&#209;&#197;            > 48 67 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019DC5D15AA0, 16 bytes long.
 Data: < g&#209;&#197;            > 20 67 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019DC5D15A00, 16 bytes long.
 Data: <&#248;f&#209;&#197;            > F8 66 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019DC5D16090, 16 bytes long.
 Data: <&#208;f&#209;&#197;            > D0 66 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019DC5D10940, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000019DC5D16310, 16 bytes long.
 Data: < &#243;&#207;&#197;            > 08 F3 CF C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019DC5D11640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000019DC5D16040, 16 bytes long.
 Data: <&#224;&#242;&#207;&#197;            > E0 F2 CF C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019DC5D15730, 16 bytes long.
 Data: <&#184;&#242;&#207;&#197;            > B8 F2 CF C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019DC5D154B0, 16 bytes long.
 Data: < &#242;&#207;&#197;            > 90 F2 CF C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019DC5D15DC0, 16 bytes long.
 Data: <h&#242;&#207;&#197;            > 68 F2 CF C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019DC5D15BE0, 16 bytes long.
 Data: <@&#242;&#207;&#197;            > 40 F2 CF C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019DC5D15690, 16 bytes long.
 Data: < &#242;&#207;&#197;            > 18 F2 CF C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019DC5D111C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000019DC5D15B40, 16 bytes long.
 Data: <&#240;&#241;&#207;&#197;            > F0 F1 CF C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019DC5CFF1F0, 320 bytes long.
 Data: <@[&#209;&#197;    &#192; &#209;&#197;    > 40 5B D1 C5 9D 01 00 00 C0 11 D1 C5 9D 01 00 00 
{273} normal block at 0x0000019DC5D161D0, 16 bytes long.
 Data: <&#176;f&#209;&#197;            > B0 66 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019DC5D16180, 16 bytes long.
 Data: < f&#209;&#197;            > 88 66 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019DC5D11520, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000019DC5D15550, 16 bytes long.
 Data: <`f&#209;&#197;            > 60 66 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019DC5D119A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000019DC5D15A50, 16 bytes long.
 Data: <&#168;e&#209;&#197;            > A8 65 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019DC5D15C80, 16 bytes long.
 Data: < e&#209;&#197;            > 80 65 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019DC5D15500, 16 bytes long.
 Data: <Xe&#209;&#197;            > 58 65 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019DC5D163B0, 16 bytes long.
 Data: <0e&#209;&#197;            > 30 65 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019DC5D15D70, 16 bytes long.
 Data: < e&#209;&#197;            > 08 65 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019DC5D16130, 16 bytes long.
 Data: <&#224;d&#209;&#197;            > E0 64 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019DC5D15640, 16 bytes long.
 Data: <&#192; &#209;&#197;            > C0 05 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019DC5D105C0, 40 bytes long.
 Data: <@V&#209;&#197;     d&#180;&#199;    > 40 56 D1 C5 9D 01 00 00 00 64 B4 C7 9D 01 00 00 
{259} normal block at 0x0000019DC5D155A0, 16 bytes long.
 Data: <&#192;d&#209;&#197;            > C0 64 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019DC5D15CD0, 16 bytes long.
 Data: < d&#209;&#197;            > 98 64 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019DC5D114C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000019DC5D162C0, 16 bytes long.
 Data: <pd&#209;&#197;            > 70 64 D1 C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019DC5D16470, 992 bytes long.
 Data: <&#192;b&#209;&#197;    &#192; &#209;&#197;    > C0 62 D1 C5 9D 01 00 00 C0 14 D1 C5 9D 01 00 00 
{91} normal block at 0x0000019DC5D11820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000019DC5D0DEC0, 16 bytes long.
 Data: <&#240;&#238;&#207;&#197;            > F0 EE CF C5 9D 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000019DC5CFEEF0, 40 bytes long.
 Data: <&#192;&#222;&#208;&#197;      &#209;&#197;    > C0 DE D0 C5 9D 01 00 00 20 18 D1 C5 9D 01 00 00 
{68} normal block at 0x0000019DC5D0DDD0, 16 bytes long.
 Data: < &#234;|&#174;&#246;           > 80 EA 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019DC5D0D920, 16 bytes long.
 Data: <@&#233;|&#174;&#246;           > 40 E9 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019DC5D0E000, 16 bytes long.
 Data: <&#248;Wy&#174;&#246;           > F8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019DC5D0D7E0, 16 bytes long.
 Data: <&#216;Wy&#174;&#246;           > D8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019DC5D0D650, 16 bytes long.
 Data: <P y&#174;&#246;           > 50 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019DC5D0D510, 16 bytes long.
 Data: <0 y&#174;&#246;           > 30 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019DC5D0D1A0, 16 bytes long.
 Data: <&#224; y&#174;&#246;           > E0 02 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019DC5D0E0F0, 16 bytes long.
 Data: <  y&#174;&#246;           > 10 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019DC5D0DCE0, 16 bytes long.
 Data: <p y&#174;&#246;           > 70 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019DC5D0DC90, 16 bytes long.
 Data: < &#192;w&#174;&#246;           > 18 C0 77 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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