Task 38599876

Name PTP1B_A08_A06_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND9081_0
Workunit 31554702
Created 8 Apr 2026, 21:59:37 UTC
Sent 8 Apr 2026, 21:59:45 UTC
Report deadline 13 Apr 2026, 21:59:45 UTC
Received 9 Apr 2026, 0:44:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 2 hours 15 min 46 sec
CPU time 2 hours 10 min 58 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 640.98 MB
Peak swap size 12.78 GB
Peak disk usage 2.98 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:28:37 (27604): wrapper (7.9.26016): starting
00:28:37 (27604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
00:28:38 (27604): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:28:38 (27604): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
02:43:54 (27604): C:/Windows/system32/cmd.exe exited; CPU time 7858.000000
02:43:54 (27604): 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: 112626483 bytes.
Dumping objects ->
{3835236} normal block at 0x0000026236EBDF50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000026236EBD7E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000026236EBDB60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x0000026235215790, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x00000262352155D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x0000026236F0AA30, 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) : {3835148} normal block at 0x000002623520D700, 8 bytes long.
 Data: <   5b   > 00 00 18 35 62 02 00 00 
{3833961} normal block at 0x000002623520DCF0, 8 bytes long.
 Data: <&#208;8&#246;6b   > D0 38 F6 36 62 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000262352011B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026235202480, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000026235216920, 16 bytes long.
 Data: <&#184;q!5b           > B8 71 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026235216A60, 16 bytes long.
 Data: < q!5b           > 90 71 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000262352104A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000026235215F70, 16 bytes long.
 Data: <hq!5b           > 68 71 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026235216740, 16 bytes long.
 Data: <@q!5b           > 40 71 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000262352164C0, 16 bytes long.
 Data: < q!5b           > 18 71 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026235215F20, 16 bytes long.
 Data: <&#240;p!5b           > F0 70 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026235215870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000262352168D0, 16 bytes long.
 Data: <8  5b           > 38 0A 20 35 62 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026235210260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000262352166A0, 16 bytes long.
 Data: <   5b           > 10 0A 20 35 62 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026235216470, 16 bytes long.
 Data: <&#232;	 5b           > E8 09 20 35 62 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026235215ED0, 16 bytes long.
 Data: <&#192;	 5b           > C0 09 20 35 62 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026235216E20, 16 bytes long.
 Data: < 	 5b           > 98 09 20 35 62 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026235216830, 16 bytes long.
 Data: <p	 5b           > 70 09 20 35 62 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026235216DD0, 16 bytes long.
 Data: <H	 5b           > 48 09 20 35 62 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002623520FAE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000026235216380, 16 bytes long.
 Data: < 	 5b           > 20 09 20 35 62 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026235200920, 320 bytes long.
 Data: < c!5b   &#224;&#250; 5b   > 80 63 21 35 62 02 00 00 E0 FA 20 35 62 02 00 00 
{276} normal block at 0x0000026235216D80, 16 bytes long.
 Data: <&#208;p!5b           > D0 70 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026235216D30, 16 bytes long.
 Data: <&#168;p!5b           > A8 70 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000262352107A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000026235216CE0, 16 bytes long.
 Data: < p!5b           > 80 70 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002623520FCC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000026235216C90, 16 bytes long.
 Data: <&#200;o!5b           > C8 6F 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026235216C40, 16 bytes long.
 Data: <&#160;o!5b           > A0 6F 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026235216B50, 16 bytes long.
 Data: <xo!5b           > 78 6F 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026235216BA0, 16 bytes long.
 Data: <Po!5b           > 50 6F 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026235216060, 16 bytes long.
 Data: <(o!5b           > 28 6F 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026235216BF0, 16 bytes long.
 Data: < o!5b           > 00 6F 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026235216290, 16 bytes long.
 Data: <@V!5b           > 40 56 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026235215640, 40 bytes long.
 Data: < b!5b   0&#170;&#240;6b   > 90 62 21 35 62 02 00 00 30 AA F0 36 62 02 00 00 
{262} normal block at 0x0000026235216240, 16 bytes long.
 Data: <&#224;n!5b           > E0 6E 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000262352161F0, 16 bytes long.
 Data: <&#184;n!5b           > B8 6E 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026235210800, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000262352169C0, 16 bytes long.
 Data: < n!5b           > 90 6E 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026235216E90, 992 bytes long.
 Data: <&#192;i!5b     !5b   > C0 69 21 35 62 02 00 00 00 08 21 35 62 02 00 00 
{94} normal block at 0x0000026235210440, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002623520DA20, 16 bytes long.
 Data: <&#176;V!5b           > B0 56 21 35 62 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000262352156B0, 40 bytes long.
 Data: < &#218; 5b   @ !5b   > 20 DA 20 35 62 02 00 00 40 04 21 35 62 02 00 00 
{71} normal block at 0x000002623520DE30, 16 bytes long.
 Data: < &#234; &#225;&#246;           > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002623520D930, 16 bytes long.
 Data: <@&#233; &#225;&#246;           > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002623520D660, 16 bytes long.
 Data: <&#248;W}&#225;&#246;           > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002623520E2E0, 16 bytes long.
 Data: <&#216;W}&#225;&#246;           > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002623520E330, 16 bytes long.
 Data: <P }&#225;&#246;           > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002623520D8E0, 16 bytes long.
 Data: <0 }&#225;&#246;           > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002623520D9D0, 16 bytes long.
 Data: <&#224; }&#225;&#246;           > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002623520DED0, 16 bytes long.
 Data: <  }&#225;&#246;           > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002623520D610, 16 bytes long.
 Data: <p }&#225;&#246;           > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002623520DD90, 16 bytes long.
 Data: < &#192;{&#225;&#246;           > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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