Task 38611798

Name BACE_A19_A30_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND8864_0
Workunit 31564479
Created 15 Apr 2026, 23:28:44 UTC
Sent 15 Apr 2026, 23:28:46 UTC
Report deadline 20 Apr 2026, 23:28:46 UTC
Received 19 Apr 2026, 5:54:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641248
Run time 13 hours 44 min 27 sec
CPU time 12 hours 54 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,743.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.48 MB
Peak swap size 11.28 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:10:34 (22448): wrapper (7.9.26016): starting
18:10:34 (22448): 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
18:10:35 (22448): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:10:35 (22448): 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
07:53:53 (22448): C:/Windows/system32/cmd.exe exited; CPU time 46457.890625
07:53:53 (22448): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 676088461 bytes.
Dumping objects ->
{3835468} normal block at 0x000001D3DE059DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x000001D3DE059D40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x000001D3DE030560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835435} normal block at 0x000001D3DE030480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001D3DE030410, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835393} normal block at 0x000001D3DFD8A980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000001D3DFDE4010, 180 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) : {3835379} normal block at 0x000001D3DE02D6C0, 8 bytes long.
 Data: <  @&#222;&#211;   > 00 00 40 DE D3 01 00 00 
{3834661} normal block at 0x000001D3DFDE34D0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001D3DE02DE40, 8 bytes long.
 Data: <&#192;A&#222;&#223;&#211;   > C0 41 DE DF D3 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D3DE020A90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D3DE021D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001D3DE0357F0, 16 bytes long.
 Data: < g &#222;&#211;           > 18 67 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D3DE0357A0, 16 bytes long.
 Data: <&#240;f &#222;&#211;           > F0 66 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D3DE030B40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001D3DE036010, 16 bytes long.
 Data: <&#200;f &#222;&#211;           > C8 66 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D3DE036060, 16 bytes long.
 Data: <&#160;f &#222;&#211;           > A0 66 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D3DE036380, 16 bytes long.
 Data: <xf &#222;&#211;           > 78 66 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D3DE0362E0, 16 bytes long.
 Data: <Pf &#222;&#211;           > 50 66 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D3DE030640, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001D3DE035A20, 16 bytes long.
 Data: <x&#181; &#222;&#211;           > 78 B5 01 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D3DE030EA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001D3DE035D90, 16 bytes long.
 Data: <P&#181; &#222;&#211;           > 50 B5 01 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D3DE035D40, 16 bytes long.
 Data: <(&#181; &#222;&#211;           > 28 B5 01 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D3DE035980, 16 bytes long.
 Data: < &#181; &#222;&#211;           > 00 B5 01 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D3DE035CA0, 16 bytes long.
 Data: <&#216;&#180; &#222;&#211;           > D8 B4 01 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D3DE0359D0, 16 bytes long.
 Data: <&#176;&#180; &#222;&#211;           > B0 B4 01 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D3DE0354D0, 16 bytes long.
 Data: < &#180; &#222;&#211;           > 88 B4 01 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D3DE030C00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001D3DE035930, 16 bytes long.
 Data: <`&#180; &#222;&#211;           > 60 B4 01 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D3DE01B460, 320 bytes long.
 Data: <0Y &#222;&#211;      &#222;&#211;   > 30 59 03 DE D3 01 00 00 00 0C 03 DE D3 01 00 00 
{275} normal block at 0x000001D3DE036290, 16 bytes long.
 Data: <0f &#222;&#211;           > 30 66 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D3DE036240, 16 bytes long.
 Data: < f &#222;&#211;           > 08 66 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D3DE031980, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001D3DE035480, 16 bytes long.
 Data: <&#224;e &#222;&#211;           > E0 65 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D3DE031920, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001D3DE035700, 16 bytes long.
 Data: <(e &#222;&#211;           > 28 65 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D3DE0356B0, 16 bytes long.
 Data: < e &#222;&#211;           > 00 65 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D3DE035DE0, 16 bytes long.
 Data: <&#216;d &#222;&#211;           > D8 64 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D3DE035C50, 16 bytes long.
 Data: <&#176;d &#222;&#211;           > B0 64 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D3DE035750, 16 bytes long.
 Data: < d &#222;&#211;           > 88 64 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D3DE035E80, 16 bytes long.
 Data: <`d &#222;&#211;           > 60 64 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D3DE035F20, 16 bytes long.
 Data: <   &#222;&#211;           > 20 07 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D3DE030720, 40 bytes long.
 Data: < _ &#222;&#211;    &#169;&#216;&#223;&#211;   > 20 5F 03 DE D3 01 00 00 80 A9 D8 DF D3 01 00 00 
{261} normal block at 0x000001D3DE0361A0, 16 bytes long.
 Data: <@d &#222;&#211;           > 40 64 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D3DE0355C0, 16 bytes long.
 Data: < d &#222;&#211;           > 18 64 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D3DE030F60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001D3DE036330, 16 bytes long.
 Data: <&#240;c &#222;&#211;           > F0 63 03 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D3DE0363F0, 992 bytes long.
 Data: <0c &#222;&#211;   `  &#222;&#211;   > 30 63 03 DE D3 01 00 00 60 0F 03 DE D3 01 00 00 
{93} normal block at 0x000001D3DE030D20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001D3DE02DA80, 16 bytes long.
 Data: < &#234; &#222;&#211;           > 80 EA 01 DE D3 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D3DE01EA80, 40 bytes long.
 Data: < &#218; &#222;&#211;      &#222;&#211;   > 80 DA 02 DE D3 01 00 00 20 0D 03 DE D3 01 00 00 
{70} normal block at 0x000001D3DE02D490, 16 bytes long.
 Data: < &#234;&#175;&#172;&#247;           > 80 EA AF AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D3DE02D260, 16 bytes long.
 Data: <@&#233;&#175;&#172;&#247;           > 40 E9 AF AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D3DE02D2B0, 16 bytes long.
 Data: <&#248;W&#172;&#172;&#247;           > F8 57 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D3DE02DFD0, 16 bytes long.
 Data: <&#216;W&#172;&#172;&#247;           > D8 57 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D3DE02DBC0, 16 bytes long.
 Data: <P &#172;&#172;&#247;           > 50 04 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D3DE02DC10, 16 bytes long.
 Data: <0 &#172;&#172;&#247;           > 30 04 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D3DE02DEE0, 16 bytes long.
 Data: <&#224; &#172;&#172;&#247;           > E0 02 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D3DE02DE90, 16 bytes long.
 Data: <  &#172;&#172;&#247;           > 10 04 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D3DE02D990, 16 bytes long.
 Data: <p &#172;&#172;&#247;           > 70 04 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D3DE02D580, 16 bytes long.
 Data: < &#192;&#170;&#172;&#247;           > 18 C0 AA AC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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