Task 38643791

Name BACE_A33_A22_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-1-6-RND4979_0
Workunit 31589860
Created 7 May 2026, 19:25:25 UTC
Sent 7 May 2026, 19:25:29 UTC
Report deadline 12 May 2026, 19:25:29 UTC
Received 7 May 2026, 22:36:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648117
Run time 3 hours 9 min 25 sec
CPU time 2 hours 54 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 32,128.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 639.73 MB
Peak swap size 6.84 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:27:36 (14304): wrapper (7.9.26016): starting
21:27:36 (14304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A22_0.pdb
QB_A33_A22_0.xml
QB_A33_A22.inpcrd
QB_A33_A22_input.yaml
QB_A33_A22.pdb
QB_A33_A22.prmtop
QB_A33_A22_sys.xml
run.bat
run.sh
21:27:37 (14304): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:27:37 (14304): 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 'E:\BOINC\data\slots\17\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 'E:\BOINC\data\slots\17\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
00:36:01 (14304): C:/Windows/system32/cmd.exe exited; CPU time 10472.328125
00:36:01 (14304): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 229725367 bytes.
Dumping objects ->
{3835308} normal block at 0x0000014D6AEAB410, 48 bytes long.
 Data: <PATH=E:\BOINC\da> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835297} normal block at 0x0000014D6CC15F10, 32 bytes long.
 Data: <HOME=E:\BOINC\da> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835286} normal block at 0x0000014D6CC16630, 32 bytes long.
 Data: <TMP=E:\BOINC\dat> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835275} normal block at 0x0000014D6CC16C90, 32 bytes long.
 Data: <TEMP=E:\BOINC\da> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835264} normal block at 0x0000014D6CC16030, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835233} normal block at 0x0000014D6AEAB480, 48 bytes long.
 Data: <PATH=E:\BOINC\da> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835222} normal block at 0x0000014D6CBDF640, 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) : {3835219} normal block at 0x0000014D6AE7BF20, 8 bytes long.
 Data: <  )kM   > 00 00 29 6B 4D 01 00 00 
{3834588} normal block at 0x0000014D6CBDFD20, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x0000014D6AE7BC50, 8 bytes long.
 Data: <&#240;&#222;&#230;jM   > F0 DE E6 6A 4D 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000014D6AE77160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000014D6AE77560, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000014D6AE869E0, 16 bytes long.
 Data: <&#168;t&#232;jM           > A8 74 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000014D6AE86F30, 16 bytes long.
 Data: < t&#232;jM           > 80 74 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000014D6AE7FCA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000014D6AE86990, 16 bytes long.
 Data: <Xt&#232;jM           > 58 74 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000014D6AE868F0, 16 bytes long.
 Data: <0t&#232;jM           > 30 74 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000014D6AE863A0, 16 bytes long.
 Data: < t&#232;jM           > 08 74 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000014D6AE86D00, 16 bytes long.
 Data: <&#224;s&#232;jM           > E0 73 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000014D6AE84730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000014D6AE86710, 16 bytes long.
 Data: <H&#205;&#230;jM           > 48 CD E6 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014D6AE80480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000014D6AE86C10, 16 bytes long.
 Data: < &#205;&#230;jM           > 20 CD E6 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014D6AE866C0, 16 bytes long.
 Data: <&#248;&#204;&#230;jM           > F8 CC E6 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014D6AE86260, 16 bytes long.
 Data: <&#208;&#204;&#230;jM           > D0 CC E6 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014D6AE86350, 16 bytes long.
 Data: <&#168;&#204;&#230;jM           > A8 CC E6 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014D6AE868A0, 16 bytes long.
 Data: < &#204;&#230;jM           > 80 CC E6 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014D6AE86210, 16 bytes long.
 Data: <X&#204;&#230;jM           > 58 CC E6 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014D6AE80720, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000014D6AE86B20, 16 bytes long.
 Data: <0&#204;&#230;jM           > 30 CC E6 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014D6AE6CC30, 320 bytes long.
 Data: < k&#232;jM     &#232;jM   > 20 6B E8 6A 4D 01 00 00 20 07 E8 6A 4D 01 00 00 
{283} normal block at 0x0000014D6AE86C60, 16 bytes long.
 Data: <&#192;s&#232;jM           > C0 73 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014D6AE86850, 16 bytes long.
 Data: < s&#232;jM           > 98 73 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014D6AE80420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000014D6AE86BC0, 16 bytes long.
 Data: <ps&#232;jM           > 70 73 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014D6AE7F9A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000014D6AE86AD0, 16 bytes long.
 Data: <&#184;r&#232;jM           > B8 72 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014D6AE86760, 16 bytes long.
 Data: < r&#232;jM           > 90 72 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014D6AE86B70, 16 bytes long.
 Data: <hr&#232;jM           > 68 72 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014D6AE86580, 16 bytes long.
 Data: <@r&#232;jM           > 40 72 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014D6AE86530, 16 bytes long.
 Data: < r&#232;jM           > 18 72 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014D6AE86800, 16 bytes long.
 Data: <&#240;q&#232;jM           > F0 71 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014D6AE86670, 16 bytes long.
 Data: <&#160;G&#232;jM           > A0 47 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014D6AE847A0, 40 bytes long.
 Data: <pf&#232;jM    &#180;&#234;jM   > 70 66 E8 6A 4D 01 00 00 80 B4 EA 6A 4D 01 00 00 
{269} normal block at 0x0000014D6AE86940, 16 bytes long.
 Data: <&#208;q&#232;jM           > D0 71 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014D6AE864E0, 16 bytes long.
 Data: <&#168;q&#232;jM           > A8 71 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014D6AE7FBE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000014D6AE86EE0, 16 bytes long.
 Data: < q&#232;jM           > 80 71 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014D6AE87180, 992 bytes long.
 Data: <&#224;n&#232;jM   &#224;&#251;&#231;jM   > E0 6E E8 6A 4D 01 00 00 E0 FB E7 6A 4D 01 00 00 
{101} normal block at 0x0000014D6AE80660, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000014D6AE7BDE0, 16 bytes long.
 Data: <&#224;E&#232;jM           > E0 45 E8 6A 4D 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000014D6AE845E0, 40 bytes long.
 Data: <&#224; &#231;jM   ` &#232;jM   > E0 BD E7 6A 4D 01 00 00 60 06 E8 6A 4D 01 00 00 
{78} normal block at 0x0000014D6AE7BB60, 16 bytes long.
 Data: < &#234;~V&#247;           > 80 EA 7E 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000014D6AE7C4C0, 16 bytes long.
 Data: <@&#233;~V&#247;           > 40 E9 7E 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000014D6AE7C290, 16 bytes long.
 Data: <&#248;W{V&#247;           > F8 57 7B 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000014D6AE7C790, 16 bytes long.
 Data: <&#216;W{V&#247;           > D8 57 7B 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000014D6AE7C420, 16 bytes long.
 Data: <P {V&#247;           > 50 04 7B 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000014D6AE7C5B0, 16 bytes long.
 Data: <0 {V&#247;           > 30 04 7B 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000014D6AE7C740, 16 bytes long.
 Data: <&#224; {V&#247;           > E0 02 7B 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000014D6AE7BC00, 16 bytes long.
 Data: <  {V&#247;           > 10 04 7B 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000014D6AE7BCA0, 16 bytes long.
 Data: <p {V&#247;           > 70 04 7B 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014D6AE7B9D0, 16 bytes long.
 Data: < &#192;yV&#247;           > 18 C0 79 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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