Task 38600188

Name BACE_A02_A22_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND3802_2
Workunit 31554908
Created 9 Apr 2026, 1:02:27 UTC
Sent 9 Apr 2026, 1:02:37 UTC
Report deadline 14 Apr 2026, 1:02:37 UTC
Received 9 Apr 2026, 15:57:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 14 hours 17 min 6 sec
CPU time 13 hours 52 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,172.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 607.79 MB
Peak swap size 3.64 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:42:21 (9696): wrapper (7.9.26016): starting
03:42:21 (9696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A22_0.pdb
QB_A02_A22_0.xml
QB_A02_A22.inpcrd
QB_A02_A22_input.yaml
QB_A02_A22.pdb
QB_A02_A22.prmtop
QB_A02_A22_sys.xml
run.bat
run.sh
03:42:24 (9696): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:42:24 (9696): 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
17:56:33 (9696): C:/Windows/system32/cmd.exe exited; CPU time 49966.296875
17:56:33 (9696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 595322325 bytes.
Dumping objects ->
{3835132} normal block at 0x000001CF713B1670, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x000001CF713B12F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x000001CF713B1910, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x000001CF713B1750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x000001CF713B17C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x000001CF71536C10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x000001CF6F97CF30, 145 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) : {3835043} normal block at 0x000001CF6F9269F0, 8 bytes long.
 Data: <  &#142;o&#207;   > 00 00 8E 6F CF 01 00 00 
{3834495} normal block at 0x000001CF6F97E5F0, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001CF6F926E00, 8 bytes long.
 Data: <&#176;#Yq&#207;   > B0 23 59 71 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001CF6F9318C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CF6F9160D0, 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 0x000001CF6F932F40, 16 bytes long.
 Data: <&#248;>&#147;o&#207;           > F8 3E 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CF6F932EA0, 16 bytes long.
 Data: <&#208;>&#147;o&#207;           > D0 3E 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CF6F92C4E0, 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 0x000001CF6F933170, 16 bytes long.
 Data: <&#168;>&#147;o&#207;           > A8 3E 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CF6F932E50, 16 bytes long.
 Data: < >&#147;o&#207;           > 80 3E 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CF6F932900, 16 bytes long.
 Data: <X>&#147;o&#207;           > 58 3E 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CF6F9336C0, 16 bytes long.
 Data: <0>&#147;o&#207;           > 30 3E 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CF6F92D9E0, 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 0x000001CF6F932A90, 16 bytes long.
 Data: <h`&#145;o&#207;           > 68 60 91 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CF6F92B8E0, 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 0x000001CF6F932A40, 16 bytes long.
 Data: <@`&#145;o&#207;           > 40 60 91 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CF6F9330D0, 16 bytes long.
 Data: < `&#145;o&#207;           > 18 60 91 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CF6F932E00, 16 bytes long.
 Data: <&#240;_&#145;o&#207;           > F0 5F 91 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CF6F932860, 16 bytes long.
 Data: <&#200;_&#145;o&#207;           > C8 5F 91 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CF6F9328B0, 16 bytes long.
 Data: <&#160;_&#145;o&#207;           > A0 5F 91 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CF6F933490, 16 bytes long.
 Data: <x_&#145;o&#207;           > 78 5F 91 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CF6F92B820, 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 0x000001CF6F933120, 16 bytes long.
 Data: <P_&#145;o&#207;           > 50 5F 91 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CF6F915F50, 320 bytes long.
 Data: < 1&#147;o&#207;    &#184;&#146;o&#207;   > 20 31 93 6F CF 01 00 00 20 B8 92 6F CF 01 00 00 
{273} normal block at 0x000001CF6F933670, 16 bytes long.
 Data: < >&#147;o&#207;           > 10 3E 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CF6F932DB0, 16 bytes long.
 Data: <&#232;=&#147;o&#207;           > E8 3D 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CF6F92C480, 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 0x000001CF6F932F90, 16 bytes long.
 Data: <&#192;=&#147;o&#207;           > C0 3D 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CF6F92B940, 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 0x000001CF6F933080, 16 bytes long.
 Data: < =&#147;o&#207;           > 08 3D 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CF6F932D10, 16 bytes long.
 Data: <&#224;<&#147;o&#207;           > E0 3C 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CF6F933030, 16 bytes long.
 Data: <&#184;<&#147;o&#207;           > B8 3C 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CF6F9333A0, 16 bytes long.
 Data: < <&#147;o&#207;           > 90 3C 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CF6F933300, 16 bytes long.
 Data: <h<&#147;o&#207;           > 68 3C 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CF6F932CC0, 16 bytes long.
 Data: <@<&#147;o&#207;           > 40 3C 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CF6F932950, 16 bytes long.
 Data: < &#216;&#146;o&#207;           > 90 D8 92 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CF6F92D890, 40 bytes long.
 Data: <P)&#147;o&#207;    lSq&#207;   > 50 29 93 6F CF 01 00 00 10 6C 53 71 CF 01 00 00 
{259} normal block at 0x000001CF6F932AE0, 16 bytes long.
 Data: < <&#147;o&#207;           > 20 3C 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CF6F932C70, 16 bytes long.
 Data: <&#248;;&#147;o&#207;           > F8 3B 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CF6F92BE20, 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 0x000001CF6F9334E0, 16 bytes long.
 Data: <&#208;;&#147;o&#207;           > D0 3B 93 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CF6F933BD0, 992 bytes long.
 Data: <&#224;4&#147;o&#207;    &#190;&#146;o&#207;   > E0 34 93 6F CF 01 00 00 20 BE 92 6F CF 01 00 00 
{91} normal block at 0x000001CF6F92C360, 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 0x000001CF6F927300, 16 bytes long.
 Data: <`&#214;&#146;o&#207;           > 60 D6 92 6F CF 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001CF6F92D660, 40 bytes long.
 Data: < s&#146;o&#207;   `&#195;&#146;o&#207;   > 00 73 92 6F CF 01 00 00 60 C3 92 6F CF 01 00 00 
{68} normal block at 0x000001CF6F926D60, 16 bytes long.
 Data: < &#234;!&#198;&#247;           > 80 EA 21 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CF6F927710, 16 bytes long.
 Data: <@&#233;!&#198;&#247;           > 40 E9 21 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CF6F927210, 16 bytes long.
 Data: <&#248;W &#198;&#247;           > F8 57 1E C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CF6F9269A0, 16 bytes long.
 Data: <&#216;W &#198;&#247;           > D8 57 1E C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CF6F927170, 16 bytes long.
 Data: <P  &#198;&#247;           > 50 04 1E C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CF6F9274E0, 16 bytes long.
 Data: <0  &#198;&#247;           > 30 04 1E C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CF6F9272B0, 16 bytes long.
 Data: <&#224;  &#198;&#247;           > E0 02 1E C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CF6F927260, 16 bytes long.
 Data: <   &#198;&#247;           > 10 04 1E C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CF6F927490, 16 bytes long.
 Data: <p  &#198;&#247;           > 70 04 1E C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CF6F927440, 16 bytes long.
 Data: < &#192; &#198;&#247;           > 18 C0 1C C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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