Task 38612591

Name BACE_A32_A17_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND0479_0
Workunit 31565182
Created 16 Apr 2026, 9:12:55 UTC
Sent 16 Apr 2026, 9:13:02 UTC
Report deadline 21 Apr 2026, 9:13:02 UTC
Received 16 Apr 2026, 14:23:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651855
Run time 5 hours 9 min 58 sec
CPU time 4 hours 24 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 687.96 MB
Peak swap size 18.95 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:13:57 (12088): wrapper (7.9.26016): starting
11:13:57 (12088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
11:13:58 (12088): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:13:58 (12088): 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\1\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\1\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
16:23:05 (12088): C:/Windows/system32/cmd.exe exited; CPU time 15884.437500
16:23:05 (12088): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 201317839 bytes.
Dumping objects ->
{3835226} normal block at 0x0000000000612D40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000000000612CD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000000000612C60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x00000000006132F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000000000612E90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x00000000025DAE00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x000000000253DA90, 140 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) : {3835137} normal block at 0x000000000060C730, 8 bytes long.
 Data: <        > 00 00 8D 00 00 00 00 00 
{3834535} normal block at 0x000000000253DD00, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000000000060C7D0, 8 bytes long.
 Data: <0&#211;_     > 30 D3 5F 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000000006055D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000006065B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000000000612190, 16 bytes long.
 Data: < +a             > 18 2B 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000612000, 16 bytes long.
 Data: <&#240;*a             > F0 2A 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000610C10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x00000000006125F0, 16 bytes long.
 Data: <&#200;*a             > C8 2A 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000611970, 16 bytes long.
 Data: <&#160;*a             > A0 2A 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000000000611FB0, 16 bytes long.
 Data: <x*a             > 78 2A 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000000000611920, 16 bytes long.
 Data: <P*a             > 50 2A 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000612F00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000000000612640, 16 bytes long.
 Data: < &#193;`             > 98 C1 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000006110F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000000000612550, 16 bytes long.
 Data: <p&#193;`             > 70 C1 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000006122D0, 16 bytes long.
 Data: <H&#193;`             > 48 C1 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000000000612460, 16 bytes long.
 Data: < &#193;`             > 20 C1 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000611D30, 16 bytes long.
 Data: <&#248;&#192;`             > F8 C0 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000000000612780, 16 bytes long.
 Data: <&#208;&#192;`             > D0 C0 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000000000611EC0, 16 bytes long.
 Data: <&#168;&#192;`             > A8 C0 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000611090, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000000000612500, 16 bytes long.
 Data: < &#192;`             > 80 C0 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000000000060C080, 320 bytes long.
 Data: < %a       a     > 00 25 61 00 00 00 00 00 90 10 61 00 00 00 00 00 
{267} normal block at 0x0000000000612410, 16 bytes long.
 Data: <0*a             > 30 2A 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000612230, 16 bytes long.
 Data: < *a             > 08 2A 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000610F70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000000000611C40, 16 bytes long.
 Data: <&#224;)a             > E0 29 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000610970, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x00000000006125A0, 16 bytes long.
 Data: <()a             > 28 29 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000006119C0, 16 bytes long.
 Data: < )a             > 00 29 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000611BA0, 16 bytes long.
 Data: <&#216;(a             > D8 28 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000611E70, 16 bytes long.
 Data: <&#176;(a             > B0 28 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000000006118D0, 16 bytes long.
 Data: < (a             > 88 28 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000611D80, 16 bytes long.
 Data: <`(a             > 60 28 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000000000611CE0, 16 bytes long.
 Data: < &#206;_             > 90 CE 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000005FCE90, 40 bytes long.
 Data: <&#224; a      &#174;]     > E0 1C 61 00 00 00 00 00 00 AE 5D 02 00 00 00 00 
{253} normal block at 0x00000000006120A0, 16 bytes long.
 Data: <@(a             > 40 28 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000000000611A60, 16 bytes long.
 Data: < (a             > 18 28 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000000000611450, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000000000612320, 16 bytes long.
 Data: <&#240;'a             > F0 27 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000000006127F0, 992 bytes long.
 Data: < #a     P a     > 20 23 61 00 00 00 00 00 50 14 61 00 00 00 00 00 
{85} normal block at 0x0000000000610FD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000000000060C5F0, 16 bytes long.
 Data: <&#160;&#194;_             > A0 C2 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000000005FC2A0, 40 bytes long.
 Data: <&#240;&#197;`     &#208; a     > F0 C5 60 00 00 00 00 00 D0 0F 61 00 00 00 00 00 
{62} normal block at 0x000000000060CF00, 16 bytes long.
 Data: < &#234;&#229;W&#247;           > 80 EA E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000060C690, 16 bytes long.
 Data: <@&#233;&#229;W&#247;           > 40 E9 E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000060CBE0, 16 bytes long.
 Data: <&#248;W&#226;W&#247;           > F8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000000000060C5A0, 16 bytes long.
 Data: <&#216;W&#226;W&#247;           > D8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000000000060D180, 16 bytes long.
 Data: <P &#226;W&#247;           > 50 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000000000060D130, 16 bytes long.
 Data: <0 &#226;W&#247;           > 30 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000000000060C780, 16 bytes long.
 Data: <&#224; &#226;W&#247;           > E0 02 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000000000060D1D0, 16 bytes long.
 Data: <  &#226;W&#247;           > 10 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000000000060D090, 16 bytes long.
 Data: <p &#226;W&#247;           > 70 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000000000060CEB0, 16 bytes long.
 Data: < &#192;&#224;W&#247;           > 18 C0 E0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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