Task 38621234

Name p38_A05_A11_r0_5-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND6532_0
Workunit 31572126
Created 20 Apr 2026, 8:29:23 UTC
Sent 20 Apr 2026, 8:29:25 UTC
Report deadline 25 Apr 2026, 8:29:25 UTC
Received 20 Apr 2026, 12:26:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 559888
Run time 3 hours 43 min 29 sec
CPU time 3 hours 43 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 112,287.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.05 MB
Peak swap size 13.22 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:45:38 (30516): wrapper (7.9.26016): starting
09:45:38 (30516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A11_0.pdb
QB_A05_A11_0.xml
QB_A05_A11.inpcrd
QB_A05_A11_input.yaml
QB_A05_A11.pdb
QB_A05_A11.prmtop
QB_A05_A11_sys.xml
run.bat
run.sh
09:45:40 (30516): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:45:40 (30516): 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:\Boinc\data\slots\6\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:\Boinc\data\slots\6\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
13:26:01 (30516): C:/Windows/system32/cmd.exe exited; CPU time 13409.000000
13:26:01 (30516): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 289177482 bytes.
Dumping objects ->
{3835275} normal block at 0x000001FA72E548B0, 48 bytes long.
 Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835264} normal block at 0x000001FA74C21850, 32 bytes long.
 Data: <HOME=D:\Boinc\da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835253} normal block at 0x000001FA74C21EB0, 32 bytes long.
 Data: <TMP=D:\Boinc\dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 74 
{3835242} normal block at 0x000001FA74C21AF0, 32 bytes long.
 Data: <TEMP=D:\Boinc\da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835231} normal block at 0x000001FA74C21190, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835200} normal block at 0x000001FA72E54840, 48 bytes long.
 Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835189} normal block at 0x000001FA74BEC160, 85 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) : {3835186} normal block at 0x000001FA72E4DB90, 8 bytes long.
 Data: <  $s&#250;   > 00 00 24 73 FA 01 00 00 
{3834563} normal block at 0x000001FA74BEC5C0, 85 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 0x000001FA72E4D140, 8 bytes long.
 Data: <p&#235;&#174;t&#250;   > 70 EB AE 74 FA 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FA72E40850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FA72E41AA0, 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 0x000001FA72E56210, 16 bytes long.
 Data: <8g&#229;r&#250;           > 38 67 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FA72E55EF0, 16 bytes long.
 Data: < g&#229;r&#250;           > 10 67 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FA72E50EC0, 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 0x000001FA72E56120, 16 bytes long.
 Data: <&#232;f&#229;r&#250;           > E8 66 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FA72E55680, 16 bytes long.
 Data: <&#192;f&#229;r&#250;           > C0 66 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FA72E55EA0, 16 bytes long.
 Data: < f&#229;r&#250;           > 98 66 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FA72E55E50, 16 bytes long.
 Data: <pf&#229;r&#250;           > 70 66 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FA72E54A00, 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 0x000001FA72E561C0, 16 bytes long.
 Data: <&#248;&#237;&#227;r&#250;           > F8 ED E3 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FA72E50E00, 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 0x000001FA72E555E0, 16 bytes long.
 Data: <&#208;&#237;&#227;r&#250;           > D0 ED E3 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FA72E55950, 16 bytes long.
 Data: <&#168;&#237;&#227;r&#250;           > A8 ED E3 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FA72E56350, 16 bytes long.
 Data: < &#237;&#227;r&#250;           > 80 ED E3 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FA72E560D0, 16 bytes long.
 Data: <X&#237;&#227;r&#250;           > 58 ED E3 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FA72E56080, 16 bytes long.
 Data: <0&#237;&#227;r&#250;           > 30 ED E3 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FA72E56300, 16 bytes long.
 Data: < &#237;&#227;r&#250;           > 08 ED E3 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FA72E517C0, 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 0x000001FA72E55E00, 16 bytes long.
 Data: <&#224;&#236;&#227;r&#250;           > E0 EC E3 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FA72E3ECE0, 320 bytes long.
 Data: < ^&#229;r&#250;   &#192; &#229;r&#250;   > 00 5E E5 72 FA 01 00 00 C0 17 E5 72 FA 01 00 00 
{274} normal block at 0x000001FA72E55D10, 16 bytes long.
 Data: <Pf&#229;r&#250;           > 50 66 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FA72E56170, 16 bytes long.
 Data: <(f&#229;r&#250;           > 28 66 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FA72E51160, 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 0x000001FA72E56030, 16 bytes long.
 Data: < f&#229;r&#250;           > 00 66 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FA72E50DA0, 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 0x000001FA72E55BD0, 16 bytes long.
 Data: <He&#229;r&#250;           > 48 65 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FA72E554A0, 16 bytes long.
 Data: < e&#229;r&#250;           > 20 65 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FA72E55FE0, 16 bytes long.
 Data: <&#248;d&#229;r&#250;           > F8 64 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FA72E55D60, 16 bytes long.
 Data: <&#208;d&#229;r&#250;           > D0 64 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FA72E55860, 16 bytes long.
 Data: <&#168;d&#229;r&#250;           > A8 64 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FA72E559A0, 16 bytes long.
 Data: < d&#229;r&#250;           > 80 64 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FA72E55F90, 16 bytes long.
 Data: <&#208;N&#229;r&#250;           > D0 4E E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FA72E54ED0, 40 bytes long.
 Data: < _&#229;r&#250;   @H&#229;r&#250;   > 90 5F E5 72 FA 01 00 00 40 48 E5 72 FA 01 00 00 
{260} normal block at 0x000001FA72E55590, 16 bytes long.
 Data: <`d&#229;r&#250;           > 60 64 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FA72E55540, 16 bytes long.
 Data: <8d&#229;r&#250;           > 38 64 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FA72E50B00, 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 0x000001FA72E55DB0, 16 bytes long.
 Data: < d&#229;r&#250;           > 10 64 E5 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FA72E56410, 992 bytes long.
 Data: <&#176;]&#229;r&#250;     &#229;r&#250;   > B0 5D E5 72 FA 01 00 00 00 0B E5 72 FA 01 00 00 
{92} normal block at 0x000001FA72E50D40, 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 0x000001FA72E4D370, 16 bytes long.
 Data: < &#229;&#227;r&#250;           > 00 E5 E3 72 FA 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FA72E3E500, 40 bytes long.
 Data: <p&#211;&#228;r&#250;   @ &#229;r&#250;   > 70 D3 E4 72 FA 01 00 00 40 0D E5 72 FA 01 00 00 
{69} normal block at 0x000001FA72E4D730, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 1A 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FA72E4DA50, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 1A 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FA72E4DCD0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FA72E4D4B0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FA72E4D9B0, 16 bytes long.
 Data: <P   &#247;           > 50 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FA72E4DA00, 16 bytes long.
 Data: <0   &#247;           > 30 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FA72E4D960, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FA72E4D870, 16 bytes long.
 Data: <    &#247;           > 10 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FA72E4DE60, 16 bytes long.
 Data: <p   &#247;           > 70 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FA72E4DF50, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 15 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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