Task 38599073

Name PTP1B_A10_A02_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND0071_1
Workunit 31554059
Created 8 Apr 2026, 14:47:08 UTC
Sent 8 Apr 2026, 14:47:18 UTC
Report deadline 13 Apr 2026, 14:47:18 UTC
Received 9 Apr 2026, 6:23:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 3 hours 35 min 9 sec
CPU time 3 hours 35 min 9 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 602.55 MB
Peak swap size 9.71 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:51:03 (1368): wrapper (7.9.26016): starting
04:51:03 (1368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A02_0.pdb
QB_A10_A02_0.xml
QB_A10_A02.inpcrd
QB_A10_A02_input.yaml
QB_A10_A02.pdb
QB_A10_A02.prmtop
QB_A10_A02_sys.xml
run.bat
run.sh
04:51:04 (1368): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:51:04 (1368): 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
08:21:52 (1368): C:/Windows/system32/cmd.exe exited; CPU time 12909.218750
08:21:52 (1368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 156851991 bytes.
Dumping objects ->
{3835256} normal block at 0x000001D6EBFD8DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001D6EA3405C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001D6EA340550, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x000001D6EA340400, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001D6EA340320, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x000001D6EBFE9480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x000001D6EBFD87E0, 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) : {3835167} normal block at 0x000001D6EA33DDD0, 8 bytes long.
 Data: <  s&#234;&#214;   > 00 00 73 EA D6 01 00 00 
{3834562} normal block at 0x000001D6EA41EA60, 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 0x000001D6EA33DD80, 8 bytes long.
 Data: <&#224;&#229;A&#234;&#214;   > E0 E5 41 EA D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D6EA3311E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D6EA3323E0, 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 0x000001D6EA345F00, 16 bytes long.
 Data: < g4&#234;&#214;           > 98 67 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D6EA345BE0, 16 bytes long.
 Data: <pg4&#234;&#214;           > 70 67 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D6EA341940, 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 0x000001D6EA346400, 16 bytes long.
 Data: <Hg4&#234;&#214;           > 48 67 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D6EA345B90, 16 bytes long.
 Data: < g4&#234;&#214;           > 20 67 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D6EA3460E0, 16 bytes long.
 Data: <&#248;f4&#234;&#214;           > F8 66 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D6EA346270, 16 bytes long.
 Data: <&#208;f4&#234;&#214;           > D0 66 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D6EA340470, 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 0x000001D6EA3458C0, 16 bytes long.
 Data: < &#243;2&#234;&#214;           > 08 F3 32 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D6EA3418E0, 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 0x000001D6EA346090, 16 bytes long.
 Data: <&#224;&#242;2&#234;&#214;           > E0 F2 32 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D6EA345550, 16 bytes long.
 Data: <&#184;&#242;2&#234;&#214;           > B8 F2 32 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D6EA345A50, 16 bytes long.
 Data: < &#242;2&#234;&#214;           > 90 F2 32 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D6EA345F50, 16 bytes long.
 Data: <h&#242;2&#234;&#214;           > 68 F2 32 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D6EA3463B0, 16 bytes long.
 Data: <@&#242;2&#234;&#214;           > 40 F2 32 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D6EA345AF0, 16 bytes long.
 Data: < &#242;2&#234;&#214;           > 18 F2 32 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D6EA3413A0, 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 0x000001D6EA345B40, 16 bytes long.
 Data: <&#240;&#241;2&#234;&#214;           > F0 F1 32 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D6EA32F1F0, 320 bytes long.
 Data: <@[4&#234;&#214;   &#160; 4&#234;&#214;   > 40 5B 34 EA D6 01 00 00 A0 13 34 EA D6 01 00 00 
{273} normal block at 0x000001D6EA345FF0, 16 bytes long.
 Data: <&#176;f4&#234;&#214;           > B0 66 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D6EA345D70, 16 bytes long.
 Data: < f4&#234;&#214;           > 88 66 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D6EA341700, 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 0x000001D6EA346040, 16 bytes long.
 Data: <`f4&#234;&#214;           > 60 66 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D6EA340B60, 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 0x000001D6EA346360, 16 bytes long.
 Data: <&#168;e4&#234;&#214;           > A8 65 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D6EA346310, 16 bytes long.
 Data: < e4&#234;&#214;           > 80 65 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D6EA345CD0, 16 bytes long.
 Data: <Xe4&#234;&#214;           > 58 65 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D6EA345820, 16 bytes long.
 Data: <0e4&#234;&#214;           > 30 65 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D6EA3462C0, 16 bytes long.
 Data: < e4&#234;&#214;           > 08 65 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D6EA346220, 16 bytes long.
 Data: <&#224;d4&#234;&#214;           > E0 64 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D6EA345730, 16 bytes long.
 Data: <  4&#234;&#214;           > 80 07 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D6EA340780, 40 bytes long.
 Data: <0W4&#234;&#214;    &#148;&#254;&#235;&#214;   > 30 57 34 EA D6 01 00 00 80 94 FE EB D6 01 00 00 
{259} normal block at 0x000001D6EA3461D0, 16 bytes long.
 Data: <&#192;d4&#234;&#214;           > C0 64 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D6EA345690, 16 bytes long.
 Data: < d4&#234;&#214;           > 98 64 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D6EA341040, 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 0x000001D6EA345FA0, 16 bytes long.
 Data: <pd4&#234;&#214;           > 70 64 34 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D6EA346470, 992 bytes long.
 Data: <&#160;_4&#234;&#214;   @ 4&#234;&#214;   > A0 5F 34 EA D6 01 00 00 40 10 34 EA D6 01 00 00 
{91} normal block at 0x000001D6EA341880, 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 0x000001D6EA33D1F0, 16 bytes long.
 Data: <&#240;&#238;2&#234;&#214;           > F0 EE 32 EA D6 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001D6EA32EEF0, 40 bytes long.
 Data: <&#240;&#209;3&#234;&#214;     4&#234;&#214;   > F0 D1 33 EA D6 01 00 00 80 18 34 EA D6 01 00 00 
{68} normal block at 0x000001D6EA33D790, 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 0x000001D6EA33D240, 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 0x000001D6EA33D740, 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 0x000001D6EA33DD30, 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 0x000001D6EA33DFB0, 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 0x000001D6EA33D7E0, 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 0x000001D6EA33D9C0, 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 0x000001D6EA33D830, 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 0x000001D6EA33DCE0, 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 0x000001D6EA33D970, 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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