Task 38604656

Name p38_A07_A23_r0_5-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND0728_1
Workunit 31558442
Created 12 Apr 2026, 14:16:55 UTC
Sent 12 Apr 2026, 14:17:00 UTC
Report deadline 17 Apr 2026, 14:17:00 UTC
Received 12 Apr 2026, 19:51:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 88340
Run time 5 hours 18 min 39 sec
CPU time 5 hours 13 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.80 MB
Peak swap size 6.86 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:31:50 (12420): wrapper (7.9.26016): starting
15:31:50 (12420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A23_0.pdb
QB_A07_A23_0.xml
QB_A07_A23.inpcrd
QB_A07_A23_input.yaml
QB_A07_A23.pdb
QB_A07_A23.prmtop
QB_A07_A23_sys.xml
run.bat
run.sh
15:31:51 (12420): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:31:51 (12420): 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
20:49:43 (12420): C:/Windows/system32/cmd.exe exited; CPU time 18835.546875
20:49:43 (12420): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 225806123 bytes.
Dumping objects ->
{3835307} normal block at 0x00000188EF1C8E40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x00000188ED4B4720, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x00000188ED4B4950, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835274} normal block at 0x00000188ED4B46B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x00000188ED4B4DB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835232} normal block at 0x00000188EF1D9B00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x00000188EF1EEB50, 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) : {3835218} normal block at 0x00000188ED4AD120, 8 bytes long.
 Data: <  &#147;&#237;    > 00 00 93 ED 88 01 00 00 
{3834571} normal block at 0x00000188EF1EEAA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000188ED4ADB20, 8 bytes long.
 Data: < &#214;I&#237;    > 20 D6 49 ED 88 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000188ED4A08D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000188ED4A1950, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000188ED4B53B0, 16 bytes long.
 Data: <&#168;eK&#237;            > A8 65 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000188ED4B6120, 16 bytes long.
 Data: < eK&#237;            > 80 65 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000188ED4B07D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000188ED4B5630, 16 bytes long.
 Data: <XeK&#237;            > 58 65 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000188ED4B54F0, 16 bytes long.
 Data: <0eK&#237;            > 30 65 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000188ED4B60D0, 16 bytes long.
 Data: < eK&#237;            > 08 65 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000188ED4B5AE0, 16 bytes long.
 Data: <&#224;dK&#237;            > E0 64 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000188ED4B4870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000188ED4B5310, 16 bytes long.
 Data: <X J&#237;            > 58 06 4A ED 88 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000188ED4B0A10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000188ED4B56D0, 16 bytes long.
 Data: <0 J&#237;            > 30 06 4A ED 88 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000188ED4B6030, 16 bytes long.
 Data: <  J&#237;            > 08 06 4A ED 88 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000188ED4B5C20, 16 bytes long.
 Data: <&#224; J&#237;            > E0 05 4A ED 88 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000188ED4B5A90, 16 bytes long.
 Data: <&#184; J&#237;            > B8 05 4A ED 88 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000188ED4B52C0, 16 bytes long.
 Data: <  J&#237;            > 90 05 4A ED 88 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000188ED4B5F40, 16 bytes long.
 Data: <h J&#237;            > 68 05 4A ED 88 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000188ED4B1010, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000188ED4B5770, 16 bytes long.
 Data: <@ J&#237;            > 40 05 4A ED 88 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000188ED4A0540, 320 bytes long.
 Data: <pWK&#237;      K&#237;    > 70 57 4B ED 88 01 00 00 10 10 4B ED 88 01 00 00 
{274} normal block at 0x00000188ED4B5B80, 16 bytes long.
 Data: <&#192;dK&#237;            > C0 64 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000188ED4B6210, 16 bytes long.
 Data: < dK&#237;            > 98 64 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000188ED4B0BF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000188ED4B5A40, 16 bytes long.
 Data: <pdK&#237;            > 70 64 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000188ED4B1370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000188ED4B59A0, 16 bytes long.
 Data: <&#184;cK&#237;            > B8 63 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000188ED4B5950, 16 bytes long.
 Data: < cK&#237;            > 90 63 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000188ED4B5EF0, 16 bytes long.
 Data: <hcK&#237;            > 68 63 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000188ED4B5D10, 16 bytes long.
 Data: <@cK&#237;            > 40 63 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000188ED4B5FE0, 16 bytes long.
 Data: < cK&#237;            > 18 63 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000188ED4B5BD0, 16 bytes long.
 Data: <&#240;bK&#237;            > F0 62 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000188ED4B5590, 16 bytes long.
 Data: < GK&#237;            > 90 47 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000188ED4B4790, 40 bytes long.
 Data: < UK&#237;     &#155; &#239;    > 90 55 4B ED 88 01 00 00 00 9B 1D EF 88 01 00 00 
{260} normal block at 0x00000188ED4B6080, 16 bytes long.
 Data: <&#208;bK&#237;            > D0 62 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000188ED4B5360, 16 bytes long.
 Data: <&#168;bK&#237;            > A8 62 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000188ED4B11F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000188ED4B5CC0, 16 bytes long.
 Data: < bK&#237;            > 80 62 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000188ED4B6280, 992 bytes long.
 Data: <&#192;\K&#237;    &#240; K&#237;    > C0 5C 4B ED 88 01 00 00 F0 11 4B ED 88 01 00 00 
{92} normal block at 0x00000188ED4B1190, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000188ED4AD080, 16 bytes long.
 Data: <&#192; K&#237;            > C0 05 4B ED 88 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000188ED4B05C0, 40 bytes long.
 Data: < &#208;J&#237;      K&#237;    > 80 D0 4A ED 88 01 00 00 90 11 4B ED 88 01 00 00 
{69} normal block at 0x00000188ED4AD850, 16 bytes long.
 Data: < &#234;.&#163;&#246;           > 80 EA 2E A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000188ED4ADA30, 16 bytes long.
 Data: <@&#233;.&#163;&#246;           > 40 E9 2E A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000188ED4AD1C0, 16 bytes long.
 Data: <&#248;W+&#163;&#246;           > F8 57 2B A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000188ED4AD2B0, 16 bytes long.
 Data: <&#216;W+&#163;&#246;           > D8 57 2B A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000188ED4ADE40, 16 bytes long.
 Data: <P +&#163;&#246;           > 50 04 2B A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000188ED4AD300, 16 bytes long.
 Data: <0 +&#163;&#246;           > 30 04 2B A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000188ED4AD710, 16 bytes long.
 Data: <&#224; +&#163;&#246;           > E0 02 2B A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000188ED4AD3A0, 16 bytes long.
 Data: <  +&#163;&#246;           > 10 04 2B A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000188ED4AD3F0, 16 bytes long.
 Data: <p +&#163;&#246;           > 70 04 2B A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000188ED4AD260, 16 bytes long.
 Data: < &#192;)&#163;&#246;           > 18 C0 29 A3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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