Task 38600435

Name BACE_A19_A30_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND3739_0
Workunit 31555162
Created 9 Apr 2026, 3:37:01 UTC
Sent 9 Apr 2026, 3:37:09 UTC
Report deadline 14 Apr 2026, 3:37:09 UTC
Received 9 Apr 2026, 10:11:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 5 hours 39 min 23 sec
CPU time 5 hours 39 min 23 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 704.18 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>
06:51:10 (33448): wrapper (7.9.26016): starting
06:51:10 (33448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A30_0.pdb
QB_A19_A30_0.xml
QB_A19_A30.inpcrd
QB_A19_A30_input.yaml
QB_A19_A30.pdb
QB_A19_A30.prmtop
QB_A19_A30_sys.xml
run.bat
run.sh
06:51:11 (33448): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:51:11 (33448): 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\3\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\3\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
12:11:12 (33448): C:/Windows/system32/cmd.exe exited; CPU time 20363.875000
12:11:12 (33448): 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: 274377992 bytes.
Dumping objects ->
{3835550} normal block at 0x00000203047DEE40, 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 0x00000203047DE7B0, 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 0x0000020302966360, 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 0x0000020302966280, 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 0x0000020302966600, 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 0x000002030482C790, 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 0x000002030483F070, 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 0x000002030295E1C0, 8 bytes long.
 Data: <  V     > 00 00 56 04 03 02 00 00 
{3834682} normal block at 0x000002030483DB30, 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 0x000002030295E300, 8 bytes long.
 Data: < I&#139;     > 90 49 8B 04 03 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000020302951E60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020302953200, 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 0x0000020302966940, 16 bytes long.
 Data: <&#248;y&#150;             > F8 79 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020302966AD0, 16 bytes long.
 Data: <&#208;y&#150;             > D0 79 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000203029626D0, 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 0x00000203029671B0, 16 bytes long.
 Data: <&#168;y&#150;             > A8 79 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020302966E40, 16 bytes long.
 Data: < y&#150;             > 80 79 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000203029667B0, 16 bytes long.
 Data: <Xy&#150;             > 58 79 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020302967520, 16 bytes long.
 Data: <0y&#150;             > 30 79 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020302965FE0, 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 0x0000020302966710, 16 bytes long.
 Data: <h &#149;             > 68 19 95 02 03 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020302961B30, 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 0x0000020302966D50, 16 bytes long.
 Data: <@ &#149;             > 40 19 95 02 03 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020302967110, 16 bytes long.
 Data: <  &#149;             > 18 19 95 02 03 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020302966A80, 16 bytes long.
 Data: <&#240; &#149;             > F0 18 95 02 03 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020302967340, 16 bytes long.
 Data: <&#200; &#149;             > C8 18 95 02 03 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020302966D00, 16 bytes long.
 Data: <&#160; &#149;             > A0 18 95 02 03 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020302966F80, 16 bytes long.
 Data: <x &#149;             > 78 18 95 02 03 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020302961EF0, 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 0x0000020302966A30, 16 bytes long.
 Data: <P &#149;             > 50 18 95 02 03 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020302951850, 320 bytes long.
 Data: <0j&#150;     &#240; &#150;     > 30 6A 96 02 03 02 00 00 F0 1E 96 02 03 02 00 00 
{273} normal block at 0x0000020302967160, 16 bytes long.
 Data: < y&#150;             > 10 79 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020302967250, 16 bytes long.
 Data: <&#232;x&#150;             > E8 78 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000203029624F0, 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 0x00000203029668F0, 16 bytes long.
 Data: <&#192;x&#150;             > C0 78 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000203029628B0, 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 0x00000203029670C0, 16 bytes long.
 Data: < x&#150;             > 08 78 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020302966CB0, 16 bytes long.
 Data: <&#224;w&#150;             > E0 77 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020302966760, 16 bytes long.
 Data: <&#184;w&#150;             > B8 77 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020302966C10, 16 bytes long.
 Data: < w&#150;             > 90 77 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020302966BC0, 16 bytes long.
 Data: <hw&#150;             > 68 77 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020302967570, 16 bytes long.
 Data: <@w&#150;             > 40 77 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000203029673E0, 16 bytes long.
 Data: < _&#150;             > 00 5F 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020302965F00, 40 bytes long.
 Data: <&#224;s&#150;      &#199;&#130;     > E0 73 96 02 03 02 00 00 90 C7 82 04 03 02 00 00 
{259} normal block at 0x0000020302966B70, 16 bytes long.
 Data: < w&#150;             > 20 77 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020302966DA0, 16 bytes long.
 Data: <&#248;v&#150;             > F8 76 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020302961BF0, 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 0x0000020302967070, 16 bytes long.
 Data: <&#208;v&#150;             > D0 76 96 02 03 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000203029676D0, 992 bytes long.
 Data: <pp&#150;     &#240; &#150;     > 70 70 96 02 03 02 00 00 F0 1B 96 02 03 02 00 00 
{91} normal block at 0x0000020302962730, 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 0x000002030295EE40, 16 bytes long.
 Data: <@&#205;&#148;             > 40 CD 94 02 03 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002030294CD40, 40 bytes long.
 Data: <@&#238;&#149;     0'&#150;     > 40 EE 95 02 03 02 00 00 30 27 96 02 03 02 00 00 
{68} normal block at 0x000002030295ED50, 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 0x000002030295ED00, 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 0x000002030295E350, 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 0x000002030295E120, 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 0x000002030295EA80, 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 0x000002030295E6C0, 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 0x000002030295E170, 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 0x000002030295ECB0, 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 0x000002030295EDF0, 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 0x000002030295EDA0, 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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