Task 38603978

Name p38_A27_A20_r0_5-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND8692_1
Workunit 31558157
Created 11 Apr 2026, 8:49:48 UTC
Sent 11 Apr 2026, 8:49:51 UTC
Report deadline 16 Apr 2026, 8:49:51 UTC
Received 11 Apr 2026, 15:21:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 582876
Run time 3 hours 56 min 1 sec
CPU time 3 hours 56 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,169.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.35 MB
Peak swap size 8.45 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:30:31 (14612): wrapper (7.9.26016): starting
13:30:31 (14612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A20_0.pdb
QB_A27_A20_0.xml
QB_A27_A20.inpcrd
QB_A27_A20_input.yaml
QB_A27_A20.pdb
QB_A27_A20.prmtop
QB_A27_A20_sys.xml
run.bat
run.sh
13:30:32 (14612): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:30:32 (14612): 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:\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 'D:\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
17:18:29 (14612): C:/Windows/system32/cmd.exe exited; CPU time 14161.765625
17:18:29 (14612): 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: 212798843 bytes.
Dumping objects ->
{3835230} normal block at 0x000001763C9D9A80, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001763C9DA110, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001763C9DA490, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x000001763C9B4650, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001763C9B4C70, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x000001763E6DC200, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x000001763E6EF650, 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) : {3835141} normal block at 0x000001763C9ACF60, 8 bytes long.
 Data: <  &#215;<v   > 00 00 D7 3C 76 01 00 00 
{3834541} normal block at 0x000001763E6EF0D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833960} normal block at 0x000001763C9AD230, 8 bytes long.
 Data: <P&#210; <v   > 50 D2 99 3C 76 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001763C9A1100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001763C9A2180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001763C9B5770, 16 bytes long.
 Data: < f&#155;<v           > 18 66 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001763C9B5C70, 16 bytes long.
 Data: <&#240;e&#155;<v           > F0 65 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001763C9AF8F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001763C9B5C20, 16 bytes long.
 Data: <&#200;e&#155;<v           > C8 65 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001763C9B5EF0, 16 bytes long.
 Data: <&#160;e&#155;<v           > A0 65 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001763C9B5BD0, 16 bytes long.
 Data: <xe&#155;<v           > 78 65 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001763C9B5B30, 16 bytes long.
 Data: <Pe&#155;<v           > 50 65 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001763C9B4960, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001763C9B56D0, 16 bytes long.
 Data: <H &#154;<v           > 48 03 9A 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001763C9AFA10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001763C9B5680, 16 bytes long.
 Data: <  &#154;<v           > 20 03 9A 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001763C9B5EA0, 16 bytes long.
 Data: <&#248; &#154;<v           > F8 02 9A 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001763C9B5AE0, 16 bytes long.
 Data: <&#208; &#154;<v           > D0 02 9A 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001763C9B5E50, 16 bytes long.
 Data: <&#168; &#154;<v           > A8 02 9A 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001763C9B51D0, 16 bytes long.
 Data: <  &#154;<v           > 80 02 9A 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001763C9B5950, 16 bytes long.
 Data: <X &#154;<v           > 58 02 9A 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001763C9AF5F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001763C9B6080, 16 bytes long.
 Data: <0 &#154;<v           > 30 02 9A 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001763C9A0230, 320 bytes long.
 Data: < `&#155;<v   &#240;&#245;&#154;<v   > 80 60 9B 3C 76 01 00 00 F0 F5 9A 3C 76 01 00 00 
{273} normal block at 0x000001763C9B5D60, 16 bytes long.
 Data: <0e&#155;<v           > 30 65 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001763C9B54A0, 16 bytes long.
 Data: < e&#155;<v           > 08 65 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001763C9AF1D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001763C9B55E0, 16 bytes long.
 Data: <&#224;d&#155;<v           > E0 64 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001763C9AFDD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001763C9B6030, 16 bytes long.
 Data: <(d&#155;<v           > 28 64 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001763C9B5590, 16 bytes long.
 Data: < d&#155;<v           > 00 64 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001763C9B52C0, 16 bytes long.
 Data: <&#216;c&#155;<v           > D8 63 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001763C9B5D10, 16 bytes long.
 Data: <&#176;c&#155;<v           > B0 63 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001763C9B5900, 16 bytes long.
 Data: < c&#155;<v           > 88 63 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001763C9B5450, 16 bytes long.
 Data: <`c&#155;<v           > 60 63 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001763C9B5270, 16 bytes long.
 Data: < K&#155;<v           > 90 4B 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001763C9B4B90, 40 bytes long.
 Data: <pR&#155;<v    &#194;m>v   > 70 52 9B 3C 76 01 00 00 00 C2 6D 3E 76 01 00 00 
{259} normal block at 0x000001763C9B5540, 16 bytes long.
 Data: <@c&#155;<v           > 40 63 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001763C9B5400, 16 bytes long.
 Data: < c&#155;<v           > 18 63 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001763C9AF290, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001763C9B5630, 16 bytes long.
 Data: <&#240;b&#155;<v           > F0 62 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001763C9B62F0, 992 bytes long.
 Data: <0V&#155;<v    &#242;&#154;<v   > 30 56 9B 3C 76 01 00 00 90 F2 9A 3C 76 01 00 00 
{91} normal block at 0x000001763C9AF7D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001763C9AD870, 16 bytes long.
 Data: <&#240;H&#155;<v           > F0 48 9B 3C 76 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001763C9B48F0, 40 bytes long.
 Data: <p&#216;&#154;<v   &#208;&#247;&#154;<v   > 70 D8 9A 3C 76 01 00 00 D0 F7 9A 3C 76 01 00 00 
{68} normal block at 0x000001763C9AD000, 16 bytes long.
 Data: < &#234; &#189;&#246;           > 80 EA 07 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001763C9ADD20, 16 bytes long.
 Data: <@&#233; &#189;&#246;           > 40 E9 07 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001763C9AD500, 16 bytes long.
 Data: <&#248;W &#189;&#246;           > F8 57 04 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001763C9ACE20, 16 bytes long.
 Data: <&#216;W &#189;&#246;           > D8 57 04 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001763C9AD1E0, 16 bytes long.
 Data: <P  &#189;&#246;           > 50 04 04 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001763C9ADAA0, 16 bytes long.
 Data: <0  &#189;&#246;           > 30 04 04 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001763C9ACFB0, 16 bytes long.
 Data: <&#224;  &#189;&#246;           > E0 02 04 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001763C9ACF10, 16 bytes long.
 Data: <   &#189;&#246;           > 10 04 04 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001763C9AD190, 16 bytes long.
 Data: <p  &#189;&#246;           > 70 04 04 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001763C9ADA00, 16 bytes long.
 Data: < &#192; &#189;&#246;           > 18 C0 02 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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