Task 38599660

Name BACE_A27_A05_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND4792_1
Workunit 31554524
Created 8 Apr 2026, 19:58:53 UTC
Sent 8 Apr 2026, 19:58:54 UTC
Report deadline 13 Apr 2026, 19:58:54 UTC
Received 9 Apr 2026, 1:24:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 5 hours 25 min 45 sec
CPU time 5 hours 37 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.16 MB
Peak swap size 24.85 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:59:47 (33456): wrapper (7.9.26016): starting
21:59:47 (33456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A05_0.pdb
QB_A27_A05_0.xml
QB_A27_A05.inpcrd
QB_A27_A05_input.yaml
QB_A27_A05.pdb
QB_A27_A05.prmtop
QB_A27_A05_sys.xml
run.bat
run.sh
21:59:48 (33456): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:59:48 (33456): 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\172\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\172\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
03:24:18 (33456): C:/Windows/system32/cmd.exe exited; CPU time 20234.500000
03:24:18 (33456): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 410263804 bytes.
Dumping objects ->
{3835550} normal block at 0x0000021896DAB520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835539} normal block at 0x0000021896DAB910, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835528} normal block at 0x0000021896D85230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835517} normal block at 0x0000021896D851C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x0000021896D85700, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835475} normal block at 0x0000021898DC9E20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x0000021898DDD940, 85 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) : {3835461} normal block at 0x0000021896D7DAA0, 8 bytes long.
 Data: <  &#137;     > 00 00 89 98 18 02 00 00 
{3834682} normal block at 0x0000021898DDC540, 85 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 0x0000021896D7E130, 8 bytes long.
 Data: < &#235;&#229;&#150;    > 10 EB E5 96 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000021896D710B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021896D72160, 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 0x0000021896D85AB0, 16 bytes long.
 Data: <hk&#216;&#150;            > 68 6B D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021896D85A60, 16 bytes long.
 Data: <@k&#216;&#150;            > 40 6B D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021896D81120, 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 0x0000021896D859C0, 16 bytes long.
 Data: < k&#216;&#150;            > 18 6B D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021896D85D30, 16 bytes long.
 Data: <&#240;j&#216;&#150;            > F0 6A D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021896D866E0, 16 bytes long.
 Data: <&#200;j&#216;&#150;            > C8 6A D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021896D85B00, 16 bytes long.
 Data: <&#160;j&#216;&#150;            > A0 6A D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021896D85380, 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 0x0000021896D85970, 16 bytes long.
 Data: <8&#183;&#214;&#150;            > 38 B7 D6 96 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021896D818A0, 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 0x0000021896D85C90, 16 bytes long.
 Data: < &#183;&#214;&#150;            > 10 B7 D6 96 18 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021896D862D0, 16 bytes long.
 Data: <&#232;&#182;&#214;&#150;            > E8 B6 D6 96 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021896D86410, 16 bytes long.
 Data: <&#192;&#182;&#214;&#150;            > C0 B6 D6 96 18 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021896D858D0, 16 bytes long.
 Data: < &#182;&#214;&#150;            > 98 B6 D6 96 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021896D85880, 16 bytes long.
 Data: <p&#182;&#214;&#150;            > 70 B6 D6 96 18 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021896D86690, 16 bytes long.
 Data: <H&#182;&#214;&#150;            > 48 B6 D6 96 18 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021896D80E80, 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 0x0000021896D85B50, 16 bytes long.
 Data: < &#182;&#214;&#150;            > 20 B6 D6 96 18 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021896D6B620, 320 bytes long.
 Data: <P[&#216;&#150;      &#216;&#150;    > 50 5B D8 96 18 02 00 00 80 0E D8 96 18 02 00 00 
{273} normal block at 0x0000021896D85920, 16 bytes long.
 Data: < j&#216;&#150;            > 80 6A D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021896D86500, 16 bytes long.
 Data: <Xj&#216;&#150;            > 58 6A D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021896D81720, 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 0x0000021896D86460, 16 bytes long.
 Data: <0j&#216;&#150;            > 30 6A D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021896D81660, 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 0x0000021896D867D0, 16 bytes long.
 Data: <xi&#216;&#150;            > 78 69 D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021896D85D80, 16 bytes long.
 Data: <Pi&#216;&#150;            > 50 69 D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021896D863C0, 16 bytes long.
 Data: <(i&#216;&#150;            > 28 69 D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021896D864B0, 16 bytes long.
 Data: < i&#216;&#150;            > 00 69 D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021896D85BF0, 16 bytes long.
 Data: <&#216;h&#216;&#150;            > D8 68 D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021896D86640, 16 bytes long.
 Data: <&#176;h&#216;&#150;            > B0 68 D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021896D86190, 16 bytes long.
 Data: <&#224;P&#216;&#150;            > E0 50 D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021896D850E0, 40 bytes long.
 Data: < a&#216;&#150;     &#158;&#220;     > 90 61 D8 96 18 02 00 00 20 9E DC 98 18 02 00 00 
{259} normal block at 0x0000021896D86730, 16 bytes long.
 Data: < h&#216;&#150;            > 90 68 D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021896D86550, 16 bytes long.
 Data: <hh&#216;&#150;            > 68 68 D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021896D811E0, 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 0x0000021896D86050, 16 bytes long.
 Data: <@h&#216;&#150;            > 40 68 D8 96 18 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021896D86840, 992 bytes long.
 Data: <P`&#216;&#150;    &#224; &#216;&#150;    > 50 60 D8 96 18 02 00 00 E0 11 D8 96 18 02 00 00 
{91} normal block at 0x0000021896D81A20, 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 0x0000021896D7E180, 16 bytes long.
 Data: <&#208; &#215;&#150;            > D0 0A D7 96 18 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000021896D70AD0, 40 bytes long.
 Data: < &#225;&#215;&#150;      &#216;&#150;    > 80 E1 D7 96 18 02 00 00 20 1A D8 96 18 02 00 00 
{68} normal block at 0x0000021896D7E040, 16 bytes long.
 Data: < &#234;&#162;&#168;&#247;           > 80 EA A2 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021896D7D280, 16 bytes long.
 Data: <@&#233;&#162;&#168;&#247;           > 40 E9 A2 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021896D7D320, 16 bytes long.
 Data: <&#248;W&#159;&#168;&#247;           > F8 57 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021896D7D690, 16 bytes long.
 Data: <&#216;W&#159;&#168;&#247;           > D8 57 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021896D7DE10, 16 bytes long.
 Data: <P &#159;&#168;&#247;           > 50 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021896D7D230, 16 bytes long.
 Data: <0 &#159;&#168;&#247;           > 30 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021896D7D640, 16 bytes long.
 Data: <&#224; &#159;&#168;&#247;           > E0 02 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021896D7D910, 16 bytes long.
 Data: <  &#159;&#168;&#247;           > 10 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021896D7DD20, 16 bytes long.
 Data: <p &#159;&#168;&#247;           > 70 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021896D7DE60, 16 bytes long.
 Data: < &#192; &#168;&#247;           > 18 C0 9D A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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