Task 38598279

Name p38_A22_A16_r0_3-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND6365_2
Workunit 31553300
Created 8 Apr 2026, 9:17:13 UTC
Sent 8 Apr 2026, 9:21:10 UTC
Report deadline 13 Apr 2026, 9:21:10 UTC
Received 8 Apr 2026, 19:13:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630577
Run time 6 hours 8 min 6 sec
CPU time 5 hours 36 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,416.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.98 MB
Peak swap size 6.88 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:05:52 (16776): wrapper (7.9.26016): starting
15:05:52 (16776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A16_0.pdb
QB_A22_A16_0.xml
QB_A22_A16.inpcrd
QB_A22_A16_input.yaml
QB_A22_A16.pdb
QB_A22_A16.prmtop
QB_A22_A16_sys.xml
run.bat
run.sh
15:05:53 (16776): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:05:53 (16776): 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 'D:\BoincData\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 'D:\BoincData\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
21:12:10 (16776): C:/Windows/system32/cmd.exe exited; CPU time 20206.687500
21:12:10 (16776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 282638127 bytes.
Dumping objects ->
{3835256} normal block at 0x0000014035F30AE0, 48 bytes long.
 Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835245} normal block at 0x0000014036075F90, 32 bytes long.
 Data: <HOME=D:\BoincDat> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835234} normal block at 0x0000014036075A50, 32 bytes long.
 Data: <TMP=D:\BoincData> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 61 
{3835223} normal block at 0x0000014036075B70, 32 bytes long.
 Data: <TEMP=D:\BoincDat> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835212} normal block at 0x0000014036075DB0, 32 bytes long.
 Data: <TMPDIR=D:\BoincD> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 44 
{3835181} normal block at 0x0000014035F30D80, 48 bytes long.
 Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835170} normal block at 0x000001403603DAC0, 102 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 0x00000140343766A0, 8 bytes long.
 Data: <  &#212;5@   > 00 00 D4 35 40 01 00 00 
{3834552} normal block at 0x000001403603D540, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000014034377320, 8 bytes long.
 Data: <`&#176;64@   > 60 B0 36 34 40 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000140343813F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001403436CA20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000014034382D40, 16 bytes long.
 Data: <h;84@           > 68 3B 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014034382C00, 16 bytes long.
 Data: <@;84@           > 40 3B 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001403437DCA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000140343829D0, 16 bytes long.
 Data: < ;84@           > 18 3B 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000140343827F0, 16 bytes long.
 Data: <&#240;:84@           > F0 3A 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014034382520, 16 bytes long.
 Data: <&#200;:84@           > C8 3A 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014034383330, 16 bytes long.
 Data: <&#160;:84@           > A0 3A 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001403437B4A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000140343833D0, 16 bytes long.
 Data: <(&#188;64@           > 28 BC 36 34 40 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001403437D580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000140343824D0, 16 bytes long.
 Data: < &#188;64@           > 00 BC 36 34 40 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014034382FC0, 16 bytes long.
 Data: <&#216;&#187;64@           > D8 BB 36 34 40 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014034382610, 16 bytes long.
 Data: <&#176;&#187;64@           > B0 BB 36 34 40 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000140343831F0, 16 bytes long.
 Data: < &#187;64@           > 88 BB 36 34 40 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014034382CF0, 16 bytes long.
 Data: <`&#187;64@           > 60 BB 36 34 40 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014034382B60, 16 bytes long.
 Data: <8&#187;64@           > 38 BB 36 34 40 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001403437D520, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000014034382480, 16 bytes long.
 Data: < &#187;64@           > 10 BB 36 34 40 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001403436BB10, 320 bytes long.
 Data: < $84@    &#213;74@   > 80 24 38 34 40 01 00 00 20 D5 37 34 40 01 00 00 
{271} normal block at 0x0000014034383150, 16 bytes long.
 Data: < :84@           > 80 3A 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000140343827A0, 16 bytes long.
 Data: <X:84@           > 58 3A 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001403437CEC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000140343826B0, 16 bytes long.
 Data: <0:84@           > 30 3A 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001403437D6A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000014034382B10, 16 bytes long.
 Data: <x984@           > 78 39 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014034383290, 16 bytes long.
 Data: <P984@           > 50 39 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014034382BB0, 16 bytes long.
 Data: <(984@           > 28 39 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014034382AC0, 16 bytes long.
 Data: < 984@           > 00 39 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014034382660, 16 bytes long.
 Data: <&#216;884@           > D8 38 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014034382ED0, 16 bytes long.
 Data: <&#176;884@           > B0 38 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000140343825C0, 16 bytes long.
 Data: <&#160;&#187;74@           > A0 BB 37 34 40 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001403437BBA0, 40 bytes long.
 Data: <&#192;%84@     &#243;5@   > C0 25 38 34 40 01 00 00 80 0D F3 35 40 01 00 00 
{257} normal block at 0x00000140343831A0, 16 bytes long.
 Data: < 884@           > 90 38 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000140343832E0, 16 bytes long.
 Data: <h884@           > 68 38 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001403437D040, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000014034382750, 16 bytes long.
 Data: <@884@           > 40 38 38 34 40 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000014034383840, 992 bytes long.
 Data: <P'84@   @&#208;74@   > 50 27 38 34 40 01 00 00 40 D0 37 34 40 01 00 00 
{89} normal block at 0x000001403437D4C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000014034376EC0, 16 bytes long.
 Data: <&#192;&#186;74@           > C0 BA 37 34 40 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001403437BAC0, 40 bytes long.
 Data: <&#192;n74@   &#192;&#212;74@   > C0 6E 37 34 40 01 00 00 C0 D4 37 34 40 01 00 00 
{66} normal block at 0x0000014034376A10, 16 bytes long.
 Data: < &#234;&#172;&#228;&#247;           > 80 EA AC E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000140343770A0, 16 bytes long.
 Data: <@&#233;&#172;&#228;&#247;           > 40 E9 AC E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014034377280, 16 bytes long.
 Data: <&#248;W&#169;&#228;&#247;           > F8 57 A9 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014034377370, 16 bytes long.
 Data: <&#216;W&#169;&#228;&#247;           > D8 57 A9 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014034376B50, 16 bytes long.
 Data: <P &#169;&#228;&#247;           > 50 04 A9 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014034376D80, 16 bytes long.
 Data: <0 &#169;&#228;&#247;           > 30 04 A9 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000014034376650, 16 bytes long.
 Data: <&#224; &#169;&#228;&#247;           > E0 02 A9 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000140343775A0, 16 bytes long.
 Data: <  &#169;&#228;&#247;           > 10 04 A9 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000014034377410, 16 bytes long.
 Data: <p &#169;&#228;&#247;           > 70 04 A9 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000014034376E70, 16 bytes long.
 Data: < &#192;&#167;&#228;&#247;           > 18 C0 A7 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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