Task 38602894

Name BACE_A32_A35_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND4391_0
Workunit 31557230
Created 10 Apr 2026, 8:52:30 UTC
Sent 10 Apr 2026, 8:52:33 UTC
Report deadline 15 Apr 2026, 8:52:33 UTC
Received 10 Apr 2026, 21:53:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 6 hours 28 min 9 sec
CPU time 6 hours 0 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 604.86 MB
Peak swap size 12.82 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:16:06 (13432): wrapper (7.9.26016): starting
10:16:06 (13432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A35_0.pdb
QB_A32_A35_0.xml
QB_A32_A35.inpcrd
QB_A32_A35_input.yaml
QB_A32_A35.pdb
QB_A32_A35.prmtop
QB_A32_A35_sys.xml
run.bat
run.sh
10:16:07 (13432): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:16:07 (13432): 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
16:43:32 (13432): C:/Windows/system32/cmd.exe exited; CPU time 21603.578125
16:43:32 (13432): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 275430725 bytes.
Dumping objects ->
{3835568} normal block at 0x000001E4D1672FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x000001E4D1673090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000001E4D1672D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x000001E4D1672BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000001E4D16732C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x000001E4D3492F20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000001E4D165D5F0, 235 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) : {3835479} normal block at 0x000001E4D166D200, 8 bytes long.
 Data: <  &#206;&#209;&#228;   > 00 00 CE D1 E4 01 00 00 
{3834703} normal block at 0x000001E4D165D720, 235 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 0x000001E4D166D070, 8 bytes long.
 Data: < 3g&#209;&#228;   > 80 33 67 D1 E4 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E4D16613D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E4D1662310, 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 0x000001E4D1673910, 16 bytes long.
 Data: <&#168;Og&#209;&#228;           > A8 4F 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E4D1674810, 16 bytes long.
 Data: < Og&#209;&#228;           > 80 4F 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E4D1670B90, 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 0x000001E4D1673A00, 16 bytes long.
 Data: <XOg&#209;&#228;           > 58 4F 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E4D16744F0, 16 bytes long.
 Data: <0Og&#209;&#228;           > 30 4F 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E4D1673DC0, 16 bytes long.
 Data: < Og&#209;&#228;           > 08 4F 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E4D1673FF0, 16 bytes long.
 Data: <&#224;Ng&#209;&#228;           > E0 4E 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E4D165D0D0, 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 0x000001E4D16740E0, 16 bytes long.
 Data: <&#184;&#251;e&#209;&#228;           > B8 FB 65 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E4D1670F50, 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 0x000001E4D16738C0, 16 bytes long.
 Data: < &#251;e&#209;&#228;           > 90 FB 65 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E4D1673F00, 16 bytes long.
 Data: <h&#251;e&#209;&#228;           > 68 FB 65 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E4D1673FA0, 16 bytes long.
 Data: <@&#251;e&#209;&#228;           > 40 FB 65 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E4D1674270, 16 bytes long.
 Data: < &#251;e&#209;&#228;           > 18 FB 65 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E4D16741D0, 16 bytes long.
 Data: <&#240;&#250;e&#209;&#228;           > F0 FA 65 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E4D1674130, 16 bytes long.
 Data: <&#200;&#250;e&#209;&#228;           > C8 FA 65 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E4D1670950, 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 0x000001E4D1674090, 16 bytes long.
 Data: <&#160;&#250;e&#209;&#228;           > A0 FA 65 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E4D165FAA0, 320 bytes long.
 Data: < @g&#209;&#228;   P	g&#209;&#228;   > 90 40 67 D1 E4 01 00 00 50 09 67 D1 E4 01 00 00 
{273} normal block at 0x000001E4D1673F50, 16 bytes long.
 Data: <&#192;Ng&#209;&#228;           > C0 4E 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E4D1674720, 16 bytes long.
 Data: < Ng&#209;&#228;           > 98 4E 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E4D1670E30, 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 0x000001E4D1674630, 16 bytes long.
 Data: <pNg&#209;&#228;           > 70 4E 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E4D1670410, 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 0x000001E4D1674040, 16 bytes long.
 Data: <&#184;Mg&#209;&#228;           > B8 4D 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E4D1673D70, 16 bytes long.
 Data: < Mg&#209;&#228;           > 90 4D 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E4D1674450, 16 bytes long.
 Data: <hMg&#209;&#228;           > 68 4D 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E4D1674680, 16 bytes long.
 Data: <@Mg&#209;&#228;           > 40 4D 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E4D16745E0, 16 bytes long.
 Data: < Mg&#209;&#228;           > 18 4D 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E4D1674360, 16 bytes long.
 Data: <&#240;Lg&#209;&#228;           > F0 4C 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E4D16746D0, 16 bytes long.
 Data: <&#160;&#190;e&#209;&#228;           > A0 BE 65 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E4D165BEA0, 40 bytes long.
 Data: <&#208;Fg&#209;&#228;    /I&#211;&#228;   > D0 46 67 D1 E4 01 00 00 20 2F 49 D3 E4 01 00 00 
{259} normal block at 0x000001E4D16747C0, 16 bytes long.
 Data: <&#208;Lg&#209;&#228;           > D0 4C 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E4D1674310, 16 bytes long.
 Data: <&#168;Lg&#209;&#228;           > A8 4C 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E4D16708F0, 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 0x000001E4D1674180, 16 bytes long.
 Data: < Lg&#209;&#228;           > 80 4C 67 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E4D1674C80, 992 bytes long.
 Data: < Ag&#209;&#228;   &#240; g&#209;&#228;   > 80 41 67 D1 E4 01 00 00 F0 08 67 D1 E4 01 00 00 
{91} normal block at 0x000001E4D1671010, 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 0x000001E4D166D840, 16 bytes long.
 Data: <p&#196;e&#209;&#228;           > 70 C4 65 D1 E4 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001E4D165C470, 40 bytes long.
 Data: <@&#216;f&#209;&#228;     g&#209;&#228;   > 40 D8 66 D1 E4 01 00 00 10 10 67 D1 E4 01 00 00 
{68} normal block at 0x000001E4D166DAC0, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E4D166DD40, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E4D166D4D0, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E4D166D750, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E4D166CE90, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E4D166D430, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E4D166D0C0, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E4D166D700, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E4D166CE40, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E4D166D520, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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