Task 38604838

Name PTP1B_A01_A23_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND1542_3
Workunit 31553462
Created 13 Apr 2026, 2:19:28 UTC
Sent 13 Apr 2026, 2:19:31 UTC
Report deadline 18 Apr 2026, 2:19:31 UTC
Received 13 Apr 2026, 6:21:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651976
Run time 3 hours 30 min 27 sec
CPU time 3 hours 26 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,494.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 613.92 MB
Peak swap size 12.87 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:20:29 (63440): wrapper (7.9.26016): starting
04:20:29 (63440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A23_0.pdb
QB_A01_A23_0.xml
QB_A01_A23.inpcrd
QB_A01_A23_input.yaml
QB_A01_A23.pdb
QB_A01_A23.prmtop
QB_A01_A23_sys.xml
run.bat
run.sh
04:20:31 (63440): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:20:31 (63440): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
08:20:47 (63440): C:/Windows/system32/cmd.exe exited; CPU time 12397.593750
08:20:47 (63440): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 478470943 bytes.
Dumping objects ->
{3837283} normal block at 0x000001951FC34AE0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837272} normal block at 0x0000019521A50550, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837261} normal block at 0x0000019521A4FB90, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3837250} normal block at 0x0000019521A505B0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837239} normal block at 0x0000019521A50010, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3837208} normal block at 0x000001951FC34ED0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837197} normal block at 0x000001951FC9A460, 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) : {3837194} normal block at 0x000001951FC2D8A0, 8 bytes long.
 Data: <    &#149;   > 00 00 1C 20 95 01 00 00 
{3835676} normal block at 0x000001951FC9A120, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001951FC2D990, 8 bytes long.
 Data: <&#160;&#215;&#193; &#149;   > A0 D7 C1 1F 95 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001951FC216B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001951FC21990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001951FC35890, 16 bytes long.
 Data: <&#200;f&#195; &#149;           > C8 66 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001951FC362E0, 16 bytes long.
 Data: <&#160;f&#195; &#149;           > A0 66 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001951FC30D90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001951FC358E0, 16 bytes long.
 Data: <xf&#195; &#149;           > 78 66 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001951FC357A0, 16 bytes long.
 Data: <Pf&#195; &#149;           > 50 66 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001951FC35E30, 16 bytes long.
 Data: <(f&#195; &#149;           > 28 66 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001951FC35D90, 16 bytes long.
 Data: < f&#195; &#149;           > 00 66 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001951FC34BC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001951FC35700, 16 bytes long.
 Data: <&#184;&#238;&#193; &#149;           > B8 EE C1 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001951FC309D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001951FC35660, 16 bytes long.
 Data: < &#238;&#193; &#149;           > 90 EE C1 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001951FC36150, 16 bytes long.
 Data: <h&#238;&#193; &#149;           > 68 EE C1 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001951FC36060, 16 bytes long.
 Data: <@&#238;&#193; &#149;           > 40 EE C1 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001951FC36290, 16 bytes long.
 Data: < &#238;&#193; &#149;           > 18 EE C1 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001951FC36240, 16 bytes long.
 Data: <&#240;&#237;&#193; &#149;           > F0 ED C1 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001951FC35A70, 16 bytes long.
 Data: <&#200;&#237;&#193; &#149;           > C8 ED C1 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001951FC317B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001951FC35480, 16 bytes long.
 Data: <&#160;&#237;&#193; &#149;           > A0 ED C1 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001951FC1EDA0, 320 bytes long.
 Data: < T&#195; &#149;   &#176; &#195; &#149;   > 80 54 C3 1F 95 01 00 00 B0 17 C3 1F 95 01 00 00 
{279} normal block at 0x000001951FC35C50, 16 bytes long.
 Data: <&#224;e&#195; &#149;           > E0 65 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001951FC35A20, 16 bytes long.
 Data: <&#184;e&#195; &#149;           > B8 65 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001951FC30BB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001951FC35E80, 16 bytes long.
 Data: < e&#195; &#149;           > 90 65 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001951FC31270, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001951FC35FC0, 16 bytes long.
 Data: <&#216;d&#195; &#149;           > D8 64 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001951FC361F0, 16 bytes long.
 Data: <&#176;d&#195; &#149;           > B0 64 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001951FC359D0, 16 bytes long.
 Data: < d&#195; &#149;           > 88 64 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001951FC36100, 16 bytes long.
 Data: <`d&#195; &#149;           > 60 64 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001951FC354D0, 16 bytes long.
 Data: <8d&#195; &#149;           > 38 64 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001951FC35610, 16 bytes long.
 Data: < d&#195; &#149;           > 10 64 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001951FC35520, 16 bytes long.
 Data: < I&#195; &#149;           > 90 49 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001951FC34990, 40 bytes long.
 Data: < U&#195; &#149;   &#208;N&#195; &#149;   > 20 55 C3 1F 95 01 00 00 D0 4E C3 1F 95 01 00 00 
{265} normal block at 0x000001951FC355C0, 16 bytes long.
 Data: <&#240;c&#195; &#149;           > F0 63 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001951FC35980, 16 bytes long.
 Data: <&#200;c&#195; &#149;           > C8 63 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001951FC31210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001951FC353E0, 16 bytes long.
 Data: <&#160;c&#195; &#149;           > A0 63 C3 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001951FC363A0, 992 bytes long.
 Data: <&#224;S&#195; &#149;     &#195; &#149;   > E0 53 C3 1F 95 01 00 00 10 12 C3 1F 95 01 00 00 
{97} normal block at 0x000001951FC31510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001951FC2CF90, 16 bytes long.
 Data: <@&#193;&#193; &#149;           > 40 C1 C1 1F 95 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001951FC1C140, 40 bytes long.
 Data: < &#207;&#194; &#149;     &#195; &#149;   > 90 CF C2 1F 95 01 00 00 10 15 C3 1F 95 01 00 00 
{74} normal block at 0x000001951FC2DDA0, 16 bytes long.
 Data: < &#234;&#179;*&#247;           > 80 EA B3 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001951FC2DAD0, 16 bytes long.
 Data: <@&#233;&#179;*&#247;           > 40 E9 B3 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001951FC2D7B0, 16 bytes long.
 Data: <&#248;W&#176;*&#247;           > F8 57 B0 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001951FC2D670, 16 bytes long.
 Data: <&#216;W&#176;*&#247;           > D8 57 B0 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001951FC2D760, 16 bytes long.
 Data: <P &#176;*&#247;           > 50 04 B0 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001951FC2D620, 16 bytes long.
 Data: <0 &#176;*&#247;           > 30 04 B0 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001951FC2D1C0, 16 bytes long.
 Data: <&#224; &#176;*&#247;           > E0 02 B0 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001951FC2D2B0, 16 bytes long.
 Data: <  &#176;*&#247;           > 10 04 B0 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001951FC2D940, 16 bytes long.
 Data: <p &#176;*&#247;           > 70 04 B0 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001951FC2D6C0, 16 bytes long.
 Data: < &#192;&#174;*&#247;           > 18 C0 AE 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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