Task 38603156

Name BACE_A29_A30_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND6006_0
Workunit 31557460
Created 10 Apr 2026, 13:08:54 UTC
Sent 10 Apr 2026, 13:09:06 UTC
Report deadline 15 Apr 2026, 13:09:06 UTC
Received 10 Apr 2026, 19:22:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 6 hours 8 min 45 sec
CPU time 4 hours 12 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.32 MB
Peak swap size 9.81 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:10:56 (7148): wrapper (7.9.26016): starting
15:10:56 (7148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A30_0.pdb
QB_A29_A30_0.xml
QB_A29_A30.inpcrd
QB_A29_A30_input.yaml
QB_A29_A30.pdb
QB_A29_A30.prmtop
QB_A29_A30_sys.xml
run.bat
run.sh
15:11:04 (7148): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:11:04 (7148): 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\5\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\5\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
21:22:12 (7148): C:/Windows/system32/cmd.exe exited; CPU time 15177.796875
21:22:12 (7148): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 283444967 bytes.
Dumping objects ->
{3835246} normal block at 0x0000019B1B7D5E50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000019B1B7D5D70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000019B1B7D5D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x0000019B1B7D5DE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x0000019B1B7D5C90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x0000019B1D4E9870, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835158} normal block at 0x0000019B1B7CC9A0, 8 bytes long.
 Data: <  &#188; &#155;   > 00 00 BC 1B 9B 01 00 00 
{3833963} normal block at 0x0000019B1B7CD120, 8 bytes long.
 Data: < JW &#155;   > 10 4A 57 1D 9B 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019B1B7C01A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019B1B7C79C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000019B1B7D4420, 16 bytes long.
 Data: < c} &#155;           > 18 63 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019B1B7D5190, 16 bytes long.
 Data: <&#240;b} &#155;           > F0 62 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019B1B7CFDF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000019B1B7D4A60, 16 bytes long.
 Data: <&#200;b} &#155;           > C8 62 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019B1B7D5140, 16 bytes long.
 Data: <&#160;b} &#155;           > A0 62 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019B1B7D4A10, 16 bytes long.
 Data: <xb} &#155;           > 78 62 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019B1B7D5050, 16 bytes long.
 Data: <Pb} &#155;           > 50 62 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019B1B7D59F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000019B1B7D4FB0, 16 bytes long.
 Data: <&#232;&#248;{ &#155;           > E8 F8 7B 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019B1B7D05D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000019B1B7D5280, 16 bytes long.
 Data: <&#192;&#248;{ &#155;           > C0 F8 7B 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019B1B7D4F60, 16 bytes long.
 Data: < &#248;{ &#155;           > 98 F8 7B 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019B1B7D4DD0, 16 bytes long.
 Data: <p&#248;{ &#155;           > 70 F8 7B 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019B1B7D50F0, 16 bytes long.
 Data: <H&#248;{ &#155;           > 48 F8 7B 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019B1B7D4BA0, 16 bytes long.
 Data: < &#248;{ &#155;           > 20 F8 7B 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019B1B7D4B00, 16 bytes long.
 Data: <&#248;&#247;{ &#155;           > F8 F7 7B 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019B1B7CFCD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000019B1B7D4830, 16 bytes long.
 Data: <&#208;&#247;{ &#155;           > D0 F7 7B 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019B1B7BF7D0, 320 bytes long.
 Data: <0H} &#155;   &#208;&#252;| &#155;   > 30 48 7D 1B 9B 01 00 00 D0 FC 7C 1B 9B 01 00 00 
{277} normal block at 0x0000019B1B7D4F10, 16 bytes long.
 Data: <0b} &#155;           > 30 62 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019B1B7D4E70, 16 bytes long.
 Data: < b} &#155;           > 08 62 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019B1B7D0930, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000019B1B7D51E0, 16 bytes long.
 Data: <&#224;a} &#155;           > E0 61 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019B1B7D06F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000019B1B7D4880, 16 bytes long.
 Data: <(a} &#155;           > 28 61 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019B1B7D5320, 16 bytes long.
 Data: < a} &#155;           > 00 61 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019B1B7D48D0, 16 bytes long.
 Data: <&#216;`} &#155;           > D8 60 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019B1B7D50A0, 16 bytes long.
 Data: <&#176;`} &#155;           > B0 60 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019B1B7D4920, 16 bytes long.
 Data: < `} &#155;           > 88 60 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019B1B7D4560, 16 bytes long.
 Data: <``} &#155;           > 60 60 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019B1B7D5000, 16 bytes long.
 Data: <&#192;^} &#155;           > C0 5E 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019B1B7D5EC0, 40 bytes long.
 Data: < P} &#155;   p N &#155;   > 00 50 7D 1B 9B 01 00 00 70 98 4E 1D 9B 01 00 00 
{263} normal block at 0x0000019B1B7D46A0, 16 bytes long.
 Data: <@`} &#155;           > 40 60 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019B1B7D4E20, 16 bytes long.
 Data: < `} &#155;           > 18 60 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019B1B7D0090, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000019B1B7D4C90, 16 bytes long.
 Data: <&#240;_} &#155;           > F0 5F 7D 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019B1B7D5FF0, 992 bytes long.
 Data: < L} &#155;     } &#155;   > 90 4C 7D 1B 9B 01 00 00 90 00 7D 1B 9B 01 00 00 
{95} normal block at 0x0000019B1B7CFE50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000019B1B7CD2B0, 16 bytes long.
 Data: <`&#193;{ &#155;           > 60 C1 7B 1B 9B 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000019B1B7BC160, 40 bytes long.
 Data: <&#176;&#210;| &#155;   P&#254;| &#155;   > B0 D2 7C 1B 9B 01 00 00 50 FE 7C 1B 9B 01 00 00 
{72} normal block at 0x0000019B1B7CC4F0, 16 bytes long.
 Data: < &#234;&#204; &#246;           > 80 EA CC 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019B1B7CC7C0, 16 bytes long.
 Data: <@&#233;&#204; &#246;           > 40 E9 CC 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019B1B7CD080, 16 bytes long.
 Data: <&#248;W&#201; &#246;           > F8 57 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019B1B7CC770, 16 bytes long.
 Data: <&#216;W&#201; &#246;           > D8 57 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019B1B7CD030, 16 bytes long.
 Data: <P &#201; &#246;           > 50 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019B1B7CD260, 16 bytes long.
 Data: <0 &#201; &#246;           > 30 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019B1B7CC450, 16 bytes long.
 Data: <&#224; &#201; &#246;           > E0 02 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019B1B7CC720, 16 bytes long.
 Data: <  &#201; &#246;           > 10 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019B1B7CCA40, 16 bytes long.
 Data: <p &#201; &#246;           > 70 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019B1B7CC630, 16 bytes long.
 Data: < &#192;&#199; &#246;           > 18 C0 C7 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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