Task 38603617

Name BACE_A18_A10_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND1545_0
Workunit 31557858
Created 10 Apr 2026, 22:47:45 UTC
Sent 10 Apr 2026, 22:47:50 UTC
Report deadline 15 Apr 2026, 22:47:50 UTC
Received 11 Apr 2026, 1:41:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651735
Run time 2 hours 52 min 12 sec
CPU time 2 hours 37 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,780.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.77 MB
Peak swap size 6.94 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:49:12 (20540): wrapper (7.9.26016): starting
18:49:12 (20540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A10_0.pdb
QB_A18_A10_0.xml
QB_A18_A10.inpcrd
QB_A18_A10_input.yaml
QB_A18_A10.pdb
QB_A18_A10.prmtop
QB_A18_A10_sys.xml
run.bat
run.sh
18:49:13 (20540): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:49:13 (20540): 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\2\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\2\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
21:40:38 (20540): C:/Windows/system32/cmd.exe exited; CPU time 9472.250000
21:40:38 (20540): 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: 138724711 bytes.
Dumping objects ->
{3835587} normal block at 0x000002034443F8A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835576} normal block at 0x0000020344440630, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x0000020344440780, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835554} normal block at 0x000002034443FD00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000002034443FB40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835512} normal block at 0x0000020346113AD0, 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) : {3835499} normal block at 0x000002034442C740, 8 bytes long.
 Data: <  &#139;D    > 00 00 8B 44 03 02 00 00 
{3833963} normal block at 0x000002034442C6A0, 8 bytes long.
 Data: <&#224;&#171; F    > E0 AB 14 46 03 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020344410A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020344418230, 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 0x000002034442CF10, 16 bytes long.
 Data: <&#184;'CD            > B8 27 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002034442CEC0, 16 bytes long.
 Data: < 'CD            > 90 27 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020344441600, 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 0x000002034442CC90, 16 bytes long.
 Data: <h'CD            > 68 27 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002034442D230, 16 bytes long.
 Data: <@'CD            > 40 27 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002034442CBF0, 16 bytes long.
 Data: < 'CD            > 18 27 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002034442CAB0, 16 bytes long.
 Data: <&#240;&CD            > F0 26 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020344432C90, 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 0x000002034442CA60, 16 bytes long.
 Data: <&#168; CD            > A8 0E 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020344441780, 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 0x000002034442C650, 16 bytes long.
 Data: <  CD            > 80 0E 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002034442D0F0, 16 bytes long.
 Data: <X CD            > 58 0E 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002034442C600, 16 bytes long.
 Data: <0 CD            > 30 0E 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002034442CA10, 16 bytes long.
 Data: <  CD            > 08 0E 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002034442C970, 16 bytes long.
 Data: <&#224; CD            > E0 0D 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002034442C5B0, 16 bytes long.
 Data: <&#184; CD            > B8 0D 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020344441720, 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 0x000002034442C920, 16 bytes long.
 Data: <  CD            > 90 0D 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020344430D90, 320 bytes long.
 Data: < &#201;BD      DD    > 20 C9 42 44 03 02 00 00 20 17 44 44 03 02 00 00 
{277} normal block at 0x000002034442C8D0, 16 bytes long.
 Data: <&#208;&CD            > D0 26 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002034442C880, 16 bytes long.
 Data: <&#168;&CD            > A8 26 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020344441660, 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 0x000002034442C830, 16 bytes long.
 Data: < &CD            > 80 26 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020344440E80, 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 0x000002034442D140, 16 bytes long.
 Data: <&#200;%CD            > C8 25 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002034442CBA0, 16 bytes long.
 Data: <&#160;%CD            > A0 25 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002034442CD80, 16 bytes long.
 Data: <x%CD            > 78 25 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002034442C2E0, 16 bytes long.
 Data: <P%CD            > 50 25 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002034442CE20, 16 bytes long.
 Data: <(%CD            > 28 25 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002034442C6F0, 16 bytes long.
 Data: < %CD            > 00 25 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002034442C420, 16 bytes long.
 Data: <P.CD            > 50 2E 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020344432E50, 40 bytes long.
 Data: < &#196;BD    &#208;: F    > 20 C4 42 44 03 02 00 00 D0 3A 11 46 03 02 00 00 
{263} normal block at 0x000002034442C470, 16 bytes long.
 Data: <&#224;$CD            > E0 24 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002034442CB50, 16 bytes long.
 Data: <&#184;$CD            > B8 24 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020344440F40, 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 0x000002034442CB00, 16 bytes long.
 Data: < $CD            > 90 24 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020344432490, 992 bytes long.
 Data: < &#203;BD    @ DD    > 00 CB 42 44 03 02 00 00 40 0F 44 44 03 02 00 00 
{95} normal block at 0x0000020344423600, 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 0x000002034442D050, 16 bytes long.
 Data: < ,CD            > 20 2C 43 44 03 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020344432C20, 40 bytes long.
 Data: <P&#208;BD     6BD    > 50 D0 42 44 03 02 00 00 00 36 42 44 03 02 00 00 
{72} normal block at 0x000002034442C560, 16 bytes long.
 Data: < &#234;&#234;&#185;&#247;           > 80 EA EA B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020344428930, 16 bytes long.
 Data: <@&#233;&#234;&#185;&#247;           > 40 E9 EA B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000203444288E0, 16 bytes long.
 Data: <&#248;W&#231;&#185;&#247;           > F8 57 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020344428840, 16 bytes long.
 Data: <&#216;W&#231;&#185;&#247;           > D8 57 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020344428F20, 16 bytes long.
 Data: <P &#231;&#185;&#247;           > 50 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020344428520, 16 bytes long.
 Data: <0 &#231;&#185;&#247;           > 30 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020344428610, 16 bytes long.
 Data: <&#224; &#231;&#185;&#247;           > E0 02 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020344428ED0, 16 bytes long.
 Data: <  &#231;&#185;&#247;           > 10 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020344428E80, 16 bytes long.
 Data: <p &#231;&#185;&#247;           > 70 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020344428750, 16 bytes long.
 Data: < &#192;&#229;&#185;&#247;           > 18 C0 E5 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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