Task 38621876

Name p38_A27_A26_r0_4-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND8606_1
Workunit 31565242
Created 20 Apr 2026, 11:57:46 UTC
Sent 20 Apr 2026, 11:57:53 UTC
Report deadline 25 Apr 2026, 11:57:53 UTC
Received 20 Apr 2026, 16:49:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 4 hours 51 min 50 sec
CPU time 4 hours 55 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,069.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.02 MB
Peak swap size 6.80 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:59:21 (2684): wrapper (7.9.26016): starting
07:59:21 (2684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
07:59:25 (2684): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:59:25 (2684): 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\4\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\4\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
12:49:14 (2684): C:/Windows/system32/cmd.exe exited; CPU time 17736.296875
12:49:14 (2684): 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: 296183707 bytes.
Dumping objects ->
{3835467} normal block at 0x000001649E1D52D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x000001649E1D5260, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001649E1D56C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x000001649E1D5110, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x000001649E1D5180, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x000001649FDAAE30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x000001649FDF9450, 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) : {3835378} normal block at 0x000001649E1CE0D0, 8 bytes long.
 Data: <  &#236;&#159;d   > 00 00 EC 9F 64 01 00 00 
{3834656} normal block at 0x000001649FDF93A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001649E1CD720, 8 bytes long.
 Data: < Z&#224;&#159;d   > 10 5A E0 9F 64 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001649E1C1130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001649E1C24D0, 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 0x000001649E1D6900, 16 bytes long.
 Data: < p &#158;d           > 08 70 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001649E1D68B0, 16 bytes long.
 Data: <&#224;o &#158;d           > E0 6F 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001649E1CFC50, 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 0x000001649E1D6810, 16 bytes long.
 Data: <&#184;o &#158;d           > B8 6F 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001649E1D6BD0, 16 bytes long.
 Data: < o &#158;d           > 90 6F 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001649E1D5EB0, 16 bytes long.
 Data: <ho &#158;d           > 68 6F 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001649E1D5F00, 16 bytes long.
 Data: <@o &#158;d           > 40 6F 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001649E1D5730, 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 0x000001649E1D6310, 16 bytes long.
 Data: <X. &#158;d           > 58 2E 1C 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001649E1CFD70, 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 0x000001649E1D69A0, 16 bytes long.
 Data: <0. &#158;d           > 30 2E 1C 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001649E1D6180, 16 bytes long.
 Data: < . &#158;d           > 08 2E 1C 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001649E1D6950, 16 bytes long.
 Data: <&#224;- &#158;d           > E0 2D 1C 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001649E1D6B80, 16 bytes long.
 Data: <&#184;- &#158;d           > B8 2D 1C 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001649E1D6770, 16 bytes long.
 Data: < - &#158;d           > 90 2D 1C 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001649E1D6AE0, 16 bytes long.
 Data: <h- &#158;d           > 68 2D 1C 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001649E1D0490, 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 0x000001649E1D6A40, 16 bytes long.
 Data: <@- &#158;d           > 40 2D 1C 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001649E1C2D40, 320 bytes long.
 Data: <@j &#158;d      &#158;d   > 40 6A 1D 9E 64 01 00 00 90 04 1D 9E 64 01 00 00 
{276} normal block at 0x000001649E1D6A90, 16 bytes long.
 Data: < o &#158;d           > 20 6F 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001649E1D6270, 16 bytes long.
 Data: <&#248;n &#158;d           > F8 6E 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001649E1D0790, 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 0x000001649E1D5F50, 16 bytes long.
 Data: <&#208;n &#158;d           > D0 6E 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001649E1CFE30, 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 0x000001649E1D6720, 16 bytes long.
 Data: < n &#158;d           > 18 6E 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001649E1D6090, 16 bytes long.
 Data: <&#240;m &#158;d           > F0 6D 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001649E1D6860, 16 bytes long.
 Data: <&#200;m &#158;d           > C8 6D 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001649E1D5FF0, 16 bytes long.
 Data: <&#160;m &#158;d           > A0 6D 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001649E1D6040, 16 bytes long.
 Data: <xm &#158;d           > 78 6D 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001649E1D5E60, 16 bytes long.
 Data: <Pm &#158;d           > 50 6D 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001649E1D6C20, 16 bytes long.
 Data: <&#240;Q &#158;d           > F0 51 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001649E1D51F0, 40 bytes long.
 Data: < l &#158;d   0&#174;&#218;&#159;d   > 20 6C 1D 9E 64 01 00 00 30 AE DA 9F 64 01 00 00 
{262} normal block at 0x000001649E1D67C0, 16 bytes long.
 Data: <0m &#158;d           > 30 6D 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001649E1D6B30, 16 bytes long.
 Data: < m &#158;d           > 08 6D 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001649E1D0130, 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 0x000001649E1D6540, 16 bytes long.
 Data: <&#224;l &#158;d           > E0 6C 1D 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001649E1D6CE0, 992 bytes long.
 Data: <@e &#158;d   0  &#158;d   > 40 65 1D 9E 64 01 00 00 30 01 1D 9E 64 01 00 00 
{94} normal block at 0x000001649E1CFB30, 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 0x000001649E1CDD10, 16 bytes long.
 Data: <&#208;&#215; &#158;d           > D0 D7 1B 9E 64 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001649E1BD7D0, 40 bytes long.
 Data: < &#221; &#158;d   0&#251; &#158;d   > 10 DD 1C 9E 64 01 00 00 30 FB 1C 9E 64 01 00 00 
{71} normal block at 0x000001649E1CE300, 16 bytes long.
 Data: < &#234;[f&#247;           > 80 EA 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001649E1CDAE0, 16 bytes long.
 Data: <@&#233;[f&#247;           > 40 E9 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001649E1CE080, 16 bytes long.
 Data: <&#248;WXf&#247;           > F8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001649E1CE260, 16 bytes long.
 Data: <&#216;WXf&#247;           > D8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001649E1CE030, 16 bytes long.
 Data: <P Xf&#247;           > 50 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001649E1CE670, 16 bytes long.
 Data: <0 Xf&#247;           > 30 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001649E1CDF40, 16 bytes long.
 Data: <&#224; Xf&#247;           > E0 02 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001649E1CD8B0, 16 bytes long.
 Data: <  Xf&#247;           > 10 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001649E1CD860, 16 bytes long.
 Data: <p Xf&#247;           > 70 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001649E1CDA40, 16 bytes long.
 Data: < &#192;Vf&#247;           > 18 C0 56 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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