Task 38599967

Name PTP1B_A17_A03_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND2248_0
Workunit 31554781
Created 8 Apr 2026, 22:46:41 UTC
Sent 8 Apr 2026, 22:46:43 UTC
Report deadline 13 Apr 2026, 22:46:43 UTC
Received 9 Apr 2026, 6:19:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621752
Run time 3 hours 57 min 43 sec
CPU time 3 hours 5 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,492.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 6.42 GB
Peak swap size 6.77 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:21:54 (170920): wrapper (7.9.26016): starting
04:21:54 (170920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A03_0.pdb
QB_A17_A03_0.xml
QB_A17_A03.inpcrd
QB_A17_A03_input.yaml
QB_A17_A03.pdb
QB_A17_A03.prmtop
QB_A17_A03_sys.xml
run.bat
run.sh
04:21:56 (170920): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:21:56 (170920): 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\BOINC\slots\3\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\BOINC\slots\3\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
08:18:19 (170920): C:/Windows/system32/cmd.exe exited; CPU time 11126.390625
08:18:19 (170920): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 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: 321907729 bytes.
Dumping objects ->
{3835647} normal block at 0x0000021923C606B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x000002192210E620, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835625} normal block at 0x000002192210E8C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835614} normal block at 0x000002192210EAF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835603} normal block at 0x000002192210E5B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835572} normal block at 0x0000021923C61830, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835561} normal block at 0x00000219221432A0, 140 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) : {3835558} normal block at 0x00000219220DFF20, 8 bytes long.
 Data: <  Y"    > 00 00 59 22 19 02 00 00 
{3834744} normal block at 0x0000021922143C60, 140 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 0x00000219220E03D0, 8 bytes long.
 Data: <  &#203;#    > 90 90 CB 23 19 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000219220D75F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000219220D67F0, 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 0x00000219220EB240, 16 bytes long.
 Data: <&#184;&#193; "            > B8 C1 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000219220EB1F0, 16 bytes long.
 Data: < &#193; "            > 90 C1 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000219220E5270, 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 0x00000219220EBE20, 16 bytes long.
 Data: <h&#193; "            > 68 C1 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000219220EBB00, 16 bytes long.
 Data: <@&#193; "            > 40 C1 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000219220EBDD0, 16 bytes long.
 Data: < &#193; "            > 18 C1 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000219220EB0B0, 16 bytes long.
 Data: <&#240;&#192; "            > F0 C0 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000219220E7A50, 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 0x00000219220EB650, 16 bytes long.
 Data: <h3 "            > 68 33 0D 22 19 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000219220E4DF0, 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 0x00000219220EB9C0, 16 bytes long.
 Data: <@3 "            > 40 33 0D 22 19 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000219220EBD30, 16 bytes long.
 Data: < 3 "            > 18 33 0D 22 19 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000219220EB7E0, 16 bytes long.
 Data: <&#240;2 "            > F0 32 0D 22 19 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000219220EB740, 16 bytes long.
 Data: <&#200;2 "            > C8 32 0D 22 19 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000219220EB6A0, 16 bytes long.
 Data: <&#160;2 "            > A0 32 0D 22 19 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000219220EBCE0, 16 bytes long.
 Data: <x2 "            > 78 32 0D 22 19 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000219220E56F0, 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 0x00000219220EB1A0, 16 bytes long.
 Data: <P2 "            > 50 32 0D 22 19 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000219220D3250, 320 bytes long.
 Data: <&#160;&#177; "    &#240;V "    > A0 B1 0E 22 19 02 00 00 F0 56 0E 22 19 02 00 00 
{282} normal block at 0x00000219220EB060, 16 bytes long.
 Data: <&#208;&#192; "            > D0 C0 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000219220EB880, 16 bytes long.
 Data: <&#168;&#192; "            > A8 C0 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000219220E4A90, 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 0x00000219220EB150, 16 bytes long.
 Data: < &#192; "            > 80 C0 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000219220E49D0, 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 0x00000219220EBBA0, 16 bytes long.
 Data: <&#200;&#191; "            > C8 BF 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000219220EBAB0, 16 bytes long.
 Data: <&#160;&#191; "            > A0 BF 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000219220EB100, 16 bytes long.
 Data: <x&#191; "            > 78 BF 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000219220EBBF0, 16 bytes long.
 Data: <P&#191; "            > 50 BF 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000219220EB600, 16 bytes long.
 Data: <(&#191; "            > 28 BF 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000219220EBD80, 16 bytes long.
 Data: < &#191; "            > 00 BF 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000219220EB560, 16 bytes long.
 Data: <@w "            > 40 77 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000219220E7740, 40 bytes long.
 Data: <`&#181; "    0 &#198;#    > 60 B5 0E 22 19 02 00 00 30 18 C6 23 19 02 00 00 
{268} normal block at 0x00000219220EB830, 16 bytes long.
 Data: <&#224;&#190; "            > E0 BE 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000219220EB5B0, 16 bytes long.
 Data: <&#184;&#190; "            > B8 BE 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000219220E57B0, 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 0x00000219220EBA60, 16 bytes long.
 Data: < &#190; "            > 90 BE 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000219220EBE90, 992 bytes long.
 Data: <`&#186; "    &#176;W "    > 60 BA 0E 22 19 02 00 00 B0 57 0E 22 19 02 00 00 
{100} normal block at 0x00000219220E4970, 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 0x00000219220DF890, 16 bytes long.
 Data: <&#160;{ "            > A0 7B 0E 22 19 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x00000219220E7BA0, 40 bytes long.
 Data: < &#248; "    pI "    > 90 F8 0D 22 19 02 00 00 70 49 0E 22 19 02 00 00 
{77} normal block at 0x00000219220E0420, 16 bytes long.
 Data: < &#234;&#198;	&#246;           > 80 EA C6 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000219220E0330, 16 bytes long.
 Data: <@&#233;&#198;	&#246;           > 40 E9 C6 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000219220DF980, 16 bytes long.
 Data: <&#248;W&#195;	&#246;           > F8 57 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000219220DFE80, 16 bytes long.
 Data: <&#216;W&#195;	&#246;           > D8 57 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000219220DF7F0, 16 bytes long.
 Data: <P &#195;	&#246;           > 50 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000219220DF750, 16 bytes long.
 Data: <0 &#195;	&#246;           > 30 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000219220E0010, 16 bytes long.
 Data: <&#224; &#195;	&#246;           > E0 02 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000219220E0600, 16 bytes long.
 Data: <  &#195;	&#246;           > 10 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000219220DFDE0, 16 bytes long.
 Data: <p &#195;	&#246;           > 70 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000219220DFFC0, 16 bytes long.
 Data: < &#192;&#193;	&#246;           > 18 C0 C1 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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