Task 38600138

Name BACE_A05_A36_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND6739_0
Workunit 31554916
Created 9 Apr 2026, 0:26:15 UTC
Sent 9 Apr 2026, 0:26:44 UTC
Report deadline 14 Apr 2026, 0:26:44 UTC
Received 9 Apr 2026, 6:51:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598225
Run time 6 hours 9 min 57 sec
CPU time 6 hours 8 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,948.05 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 623.46 MB
Peak swap size 6.78 GB
Peak disk usage 4.04 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:42:11 (176564): wrapper (7.9.26016): starting
20:42:11 (176564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A36_0.pdb
QB_A05_A36_0.xml
QB_A05_A36.inpcrd
QB_A05_A36_input.yaml
QB_A05_A36.pdb
QB_A05_A36.prmtop
QB_A05_A36_sys.xml
run.bat
run.sh
20:42:12 (176564): Library/usr/bin/tar.exe exited; CPU time 0.031250
20:42:12 (176564): 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
02:51:28 (176564): C:/Windows/system32/cmd.exe exited; CPU time 22117.953125
02:51:28 (176564): called boinc_finish(0)
0 bytes in 0 Free Blocks.
658 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: 350511495 bytes.
Dumping objects ->
{3835316} normal block at 0x000002A09A2142C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x000002A09A214800, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x000002A09A2144F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x000002A09A214C60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x000002A098635620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x000002A09A288750, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000002A09862F980, 201 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) : {3835227} normal block at 0x000002A09862E200, 8 bytes long.
 Data: <  &#159; &#160;   > 00 00 9F 98 A0 02 00 00 
{3834584} normal block at 0x000002A098630CA0, 201 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002A09862DDF0, 8 bytes long.
 Data: <  .&#154;&#160;   > 10 81 2E 9A A0 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002A098625B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A0986268A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002A09863A400, 16 bytes long.
 Data: <&#216;&#168;c &#160;           > D8 A8 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A09863A3B0, 16 bytes long.
 Data: <&#176;&#168;c &#160;           > B0 A8 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A098633210, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002A098639F00, 16 bytes long.
 Data: < &#168;c &#160;           > 88 A8 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A098639EB0, 16 bytes long.
 Data: <`&#168;c &#160;           > 60 A8 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A09863A220, 16 bytes long.
 Data: <8&#168;c &#160;           > 38 A8 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A098639E10, 16 bytes long.
 Data: < &#168;c &#160;           > 10 A8 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A098635690, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002A09863A270, 16 bytes long.
 Data: <&#184;&#236;a &#160;           > B8 EC 61 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A098633F90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002A098639C80, 16 bytes long.
 Data: < &#236;a &#160;           > 90 EC 61 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A098639DC0, 16 bytes long.
 Data: <h&#236;a &#160;           > 68 EC 61 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A098639C30, 16 bytes long.
 Data: <@&#236;a &#160;           > 40 EC 61 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A098639F50, 16 bytes long.
 Data: < &#236;a &#160;           > 18 EC 61 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A098639BE0, 16 bytes long.
 Data: <&#240;&#235;a &#160;           > F0 EB 61 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A09863A1D0, 16 bytes long.
 Data: <&#200;&#235;a &#160;           > C8 EB 61 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A098633ED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002A09863A130, 16 bytes long.
 Data: <&#160;&#235;a &#160;           > A0 EB 61 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A09861EBA0, 320 bytes long.
 Data: <0&#161;c &#160;   &#208;>c &#160;   > 30 A1 63 98 A0 02 00 00 D0 3E 63 98 A0 02 00 00 
{275} normal block at 0x000002A098639640, 16 bytes long.
 Data: <&#240;&#167;c &#160;           > F0 A7 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A09863A090, 16 bytes long.
 Data: <&#200;&#167;c &#160;           > C8 A7 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A098634110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002A098639B90, 16 bytes long.
 Data: <&#160;&#167;c &#160;           > A0 A7 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A098633B70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002A098639B40, 16 bytes long.
 Data: <&#232;&#166;c &#160;           > E8 A6 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A098639AF0, 16 bytes long.
 Data: <&#192;&#166;c &#160;           > C0 A6 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A09863A360, 16 bytes long.
 Data: < &#166;c &#160;           > 98 A6 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A098639D70, 16 bytes long.
 Data: <p&#166;c &#160;           > 70 A6 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A098639910, 16 bytes long.
 Data: <H&#166;c &#160;           > 48 A6 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A0986398C0, 16 bytes long.
 Data: < &#166;c &#160;           > 20 A6 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A09863A040, 16 bytes long.
 Data: <pPc &#160;           > 70 50 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A098635070, 40 bytes long.
 Data: <@&#160;c &#160;   P&#135;(&#154;&#160;   > 40 A0 63 98 A0 02 00 00 50 87 28 9A A0 02 00 00 
{261} normal block at 0x000002A098639D20, 16 bytes long.
 Data: < &#166;c &#160;           > 00 A6 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A098639AA0, 16 bytes long.
 Data: <&#216;&#165;c &#160;           > D8 A5 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A098633E10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002A09863A310, 16 bytes long.
 Data: <&#176;&#165;c &#160;           > B0 A5 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A09863A5B0, 992 bytes long.
 Data: < &#163;c &#160;    >c &#160;   > 10 A3 63 98 A0 02 00 00 10 3E 63 98 A0 02 00 00 
{93} normal block at 0x000002A098633C90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002A09862E020, 16 bytes long.
 Data: <&#224;Pc &#160;           > E0 50 63 98 A0 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002A0986350E0, 40 bytes long.
 Data: < &#224;b &#160;    <c &#160;   > 20 E0 62 98 A0 02 00 00 90 3C 63 98 A0 02 00 00 
{70} normal block at 0x000002A09862DF80, 16 bytes long.
 Data: < &#234;&#236;U&#247;           > 80 EA EC 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A09862DCB0, 16 bytes long.
 Data: <@&#233;&#236;U&#247;           > 40 E9 EC 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A09862DDA0, 16 bytes long.
 Data: <&#248;W&#233;U&#247;           > F8 57 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A09862DAD0, 16 bytes long.
 Data: <&#216;W&#233;U&#247;           > D8 57 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A09862E700, 16 bytes long.
 Data: <P &#233;U&#247;           > 50 04 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A09862DB70, 16 bytes long.
 Data: <0 &#233;U&#247;           > 30 04 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A09862E660, 16 bytes long.
 Data: <&#224; &#233;U&#247;           > E0 02 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A09862DC60, 16 bytes long.
 Data: <  &#233;U&#247;           > 10 04 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A09862E430, 16 bytes long.
 Data: <p &#233;U&#247;           > 70 04 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A09862E520, 16 bytes long.
 Data: < &#192;&#231;U&#247;           > 18 C0 E7 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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