Task 38603890

Name BACE_A02_A26_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND4226_0
Workunit 31558091
Created 11 Apr 2026, 6:04:45 UTC
Sent 11 Apr 2026, 6:04:59 UTC
Report deadline 16 Apr 2026, 6:04:59 UTC
Received 11 Apr 2026, 15:24:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506008
Run time 8 hours 52 min 56 sec
CPU time 6 hours 42 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,572.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 540.59 MB
Peak swap size 2.88 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:14:38 (24764): wrapper (7.9.26016): starting
07:14:38 (24764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
07:14:41 (24764): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:14:42 (24764): 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\0\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\0\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
16:04:14 (24764): C:/Windows/system32/cmd.exe exited; CPU time 24132.390625
16:04:14 (24764): 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: 529757136 bytes.
Dumping objects ->
{3835257} normal block at 0x00000195EE728600, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x00000195ECC33D30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000195ECC33A90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x00000195ECC340B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x00000195ECC33C50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x00000195EE768690, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x00000195EE6CE0E0, 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) : {3835168} normal block at 0x00000195ECC1EDE0, 8 bytes long.
 Data: <  &#192;&#236;&#149;   > 00 00 C0 EC 95 01 00 00 
{3834547} normal block at 0x00000195EE6CE900, 85 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 0x00000195ECC34710, 8 bytes long.
 Data: <&#208; v&#238;&#149;   > D0 8D 76 EE 95 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000195ECC20400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000195ECC1CD60, 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 0x00000195ECC354D0, 16 bytes long.
 Data: <&#168;L&#195;&#236;&#149;           > A8 4C C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000195ECC35480, 16 bytes long.
 Data: < L&#195;&#236;&#149;           > 80 4C C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000195ECC2DF00, 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 0x00000195ECC350C0, 16 bytes long.
 Data: <XL&#195;&#236;&#149;           > 58 4C C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000195ECC2EF50, 16 bytes long.
 Data: <0L&#195;&#236;&#149;           > 30 4C C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000195ECC2F220, 16 bytes long.
 Data: < L&#195;&#236;&#149;           > 08 4C C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000195ECC2EF00, 16 bytes long.
 Data: <&#224;K&#195;&#236;&#149;           > E0 4B C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000195ECC33DA0, 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 0x00000195ECC2EEB0, 16 bytes long.
 Data: <&#184;&#181;&#193;&#236;&#149;           > B8 B5 C1 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000195ECC2DE40, 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 0x00000195ECC2EE10, 16 bytes long.
 Data: < &#181;&#193;&#236;&#149;           > 90 B5 C1 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000195ECC2ECD0, 16 bytes long.
 Data: <h&#181;&#193;&#236;&#149;           > 68 B5 C1 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000195ECC2ED20, 16 bytes long.
 Data: <@&#181;&#193;&#236;&#149;           > 40 B5 C1 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000195ECC346C0, 16 bytes long.
 Data: < &#181;&#193;&#236;&#149;           > 18 B5 C1 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000195ECC34260, 16 bytes long.
 Data: <&#240;&#180;&#193;&#236;&#149;           > F0 B4 C1 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000195ECC34760, 16 bytes long.
 Data: <&#200;&#180;&#193;&#236;&#149;           > C8 B4 C1 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000195ECC2D960, 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 0x00000195ECC343A0, 16 bytes long.
 Data: <&#160;&#180;&#193;&#236;&#149;           > A0 B4 C1 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000195ECC1B4A0, 320 bytes long.
 Data: <&#160;C&#195;&#236;&#149;   `&#217;&#194;&#236;&#149;   > A0 43 C3 EC 95 01 00 00 60 D9 C2 EC 95 01 00 00 
{267} normal block at 0x00000195ECC345D0, 16 bytes long.
 Data: <&#192;K&#195;&#236;&#149;           > C0 4B C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000195ECC34580, 16 bytes long.
 Data: < K&#195;&#236;&#149;           > 98 4B C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000195ECC2DDE0, 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 0x00000195ECC34440, 16 bytes long.
 Data: <pK&#195;&#236;&#149;           > 70 4B C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000195ECC2DEA0, 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 0x00000195ECC348F0, 16 bytes long.
 Data: <&#184;J&#195;&#236;&#149;           > B8 4A C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000195ECC34350, 16 bytes long.
 Data: < J&#195;&#236;&#149;           > 90 4A C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000195ECC34300, 16 bytes long.
 Data: <hJ&#195;&#236;&#149;           > 68 4A C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000195ECC2EE60, 16 bytes long.
 Data: <@J&#195;&#236;&#149;           > 40 4A C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000195ECC2EDC0, 16 bytes long.
 Data: < J&#195;&#236;&#149;           > 18 4A C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000195ECC2F400, 16 bytes long.
 Data: <&#240;I&#195;&#236;&#149;           > F0 49 C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000195ECC2F3B0, 16 bytes long.
 Data: < >&#195;&#236;&#149;           > 10 3E C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000195ECC33E10, 40 bytes long.
 Data: <&#176;&#243;&#194;&#236;&#149;    &#134;v&#238;&#149;   > B0 F3 C2 EC 95 01 00 00 90 86 76 EE 95 01 00 00 
{253} normal block at 0x00000195ECC2ED70, 16 bytes long.
 Data: <&#208;I&#195;&#236;&#149;           > D0 49 C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000195ECC2F270, 16 bytes long.
 Data: <&#168;I&#195;&#236;&#149;           > A8 49 C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000195ECC2DD80, 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 0x00000195ECC2F1D0, 16 bytes long.
 Data: < I&#195;&#236;&#149;           > 80 49 C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000195ECC34980, 992 bytes long.
 Data: <&#208;&#241;&#194;&#236;&#149;    &#221;&#194;&#236;&#149;   > D0 F1 C2 EC 95 01 00 00 80 DD C2 EC 95 01 00 00 
{85} normal block at 0x00000195ECC2E1A0, 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 0x00000195ECC2F130, 16 bytes long.
 Data: <&#176;9&#195;&#236;&#149;           > B0 39 C3 EC 95 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000195ECC339B0, 40 bytes long.
 Data: <0&#241;&#194;&#236;&#149;   &#160;&#225;&#194;&#236;&#149;   > 30 F1 C2 EC 95 01 00 00 A0 E1 C2 EC 95 01 00 00 
{62} normal block at 0x00000195ECC2F090, 16 bytes long.
 Data: < &#234;<&#189;&#247;           > 80 EA 3C BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000195ECC2BFD0, 16 bytes long.
 Data: <@&#233;<&#189;&#247;           > 40 E9 3C BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000195ECC2BF80, 16 bytes long.
 Data: <&#248;W9&#189;&#247;           > F8 57 39 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000195ECC2BDA0, 16 bytes long.
 Data: <&#216;W9&#189;&#247;           > D8 57 39 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000195ECC2BD50, 16 bytes long.
 Data: <P 9&#189;&#247;           > 50 04 39 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000195ECC2C2A0, 16 bytes long.
 Data: <0 9&#189;&#247;           > 30 04 39 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000195ECC2C480, 16 bytes long.
 Data: <&#224; 9&#189;&#247;           > E0 02 39 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000195ECC2C250, 16 bytes long.
 Data: <  9&#189;&#247;           > 10 04 39 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000195ECC2C020, 16 bytes long.
 Data: <p 9&#189;&#247;           > 70 04 39 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000195ECC2C430, 16 bytes long.
 Data: < &#192;7&#189;&#247;           > 18 C0 37 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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