Task 38603059

Name BACE_A05_A31_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND8304_0
Workunit 31557376
Created 10 Apr 2026, 11:30:58 UTC
Sent 10 Apr 2026, 11:31:00 UTC
Report deadline 15 Apr 2026, 11:31:00 UTC
Received 10 Apr 2026, 16:08:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642774
Run time 4 hours 7 min 36 sec
CPU time 4 hours 7 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,245.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.02 MB
Peak swap size 11.35 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:32:00 (19164): wrapper (7.9.26016): starting
13:32:00 (19164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A31_0.pdb
QB_A05_A31_0.xml
QB_A05_A31.inpcrd
QB_A05_A31_input.yaml
QB_A05_A31.pdb
QB_A05_A31.prmtop
QB_A05_A31_sys.xml
run.bat
run.sh
13:32:01 (19164): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:32:01 (19164): 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\27\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\27\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835149} normal block at 0x000001C384A1DEC0, 8 bytes long.
 Data: <  ]     > 00 00 5D 86 C3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001C384A0D700, 1080 bytes long.
 Data: <8L              > 38 4C 00 00 CD CD CD CD D8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C384A11630, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:45:06 (16304): wrapper (7.9.26016): starting
16:45:06 (16304): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\27\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1497} normal block at 0x000001AC84D85F90, 8 bytes long.
 Data: <        > 00 00 D4 84 AC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001AC84D86880, 1080 bytes long.
 Data: < I              > C8 49 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
17:15:11 (14732): wrapper (7.9.26016): starting
17:15:11 (14732): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\27\tmp existe d&#130;j&#133;.
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
18:08:24 (14732): C:/Windows/system32/cmd.exe exited; CPU time 3072.781250
18:08:24 (14732): 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: 45292051 bytes.
Dumping objects ->
{1585} normal block at 0x000001AA4E254BA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1574} normal block at 0x000001AA4E254B30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1563} normal block at 0x000001AA4E254E40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1552} normal block at 0x000001AA4E254970, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1541} normal block at 0x000001AA4E254900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1510} normal block at 0x000001AA4E23F270, 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) : {1497} normal block at 0x000001AA4E255A40, 8 bytes long.
 Data: <  {N    > 00 00 7B 4E AA 01 00 00 
{303} normal block at 0x000001AA4E2559A0, 8 bytes long.
 Data: < h%N    > 80 68 25 4E AA 01 00 00 
{294} normal block at 0x000001AA4E242700, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001AA4E255860, 16 bytes long.
 Data: < g%N            > 88 67 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AA4E255DB0, 16 bytes long.
 Data: <`g%N            > 60 67 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AA4E2510F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001AA4E255F40, 16 bytes long.
 Data: <8g%N            > 38 67 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AA4E256350, 16 bytes long.
 Data: < g%N            > 10 67 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AA4E255B30, 16 bytes long.
 Data: < f%N            > E8 66 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AA4E255FE0, 16 bytes long.
 Data: < f%N            > C0 66 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AA4E254EB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001AA4E255EF0, 16 bytes long.
 Data: <  #N            > E8 ED 23 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AA4E250BB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001AA4E255720, 16 bytes long.
 Data: <  #N            > C0 ED 23 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AA4E2555E0, 16 bytes long.
 Data: <  #N            > 98 ED 23 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AA4E255590, 16 bytes long.
 Data: <p #N            > 70 ED 23 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AA4E255E00, 16 bytes long.
 Data: <H #N            > 48 ED 23 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AA4E2560D0, 16 bytes long.
 Data: <  #N            > 20 ED 23 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AA4E256170, 16 bytes long.
 Data: <  #N            > F8 EC 23 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AA4E2514B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001AA4E256030, 16 bytes long.
 Data: <  #N            > D0 EC 23 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AA4E23ECD0, 320 bytes long.
 Data: <0`%N      %N    > 30 60 25 4E AA 01 00 00 B0 14 25 4E AA 01 00 00 
{273} normal block at 0x000001AA4E256120, 16 bytes long.
 Data: < f%N            > A0 66 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AA4E256300, 16 bytes long.
 Data: <xf%N            > 78 66 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AA4E2517B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001AA4E255AE0, 16 bytes long.
 Data: <Pf%N            > 50 66 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AA4E250B50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001AA4E255680, 16 bytes long.
 Data: < e%N            > 98 65 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AA4E2562B0, 16 bytes long.
 Data: <pe%N            > 70 65 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AA4E2558B0, 16 bytes long.
 Data: <He%N            > 48 65 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AA4E255950, 16 bytes long.
 Data: < e%N            > 20 65 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AA4E255A90, 16 bytes long.
 Data: < d%N            > F8 64 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AA4E256210, 16 bytes long.
 Data: < d%N            > D0 64 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AA4E2556D0, 16 bytes long.
 Data: <PJ%N            > 50 4A 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AA4E254A50, 40 bytes long.
 Data: < V%N    p #N    > D0 56 25 4E AA 01 00 00 70 F2 23 4E AA 01 00 00 
{259} normal block at 0x000001AA4E255EA0, 16 bytes long.
 Data: < d%N            > B0 64 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AA4E255540, 16 bytes long.
 Data: < d%N            > 88 64 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AA4E250970, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001AA4E2554A0, 16 bytes long.
 Data: <`d%N            > 60 64 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AA4E256460, 992 bytes long.
 Data: < T%N    p %N    > A0 54 25 4E AA 01 00 00 70 09 25 4E AA 01 00 00 
{91} normal block at 0x000001AA4E250A90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001AA4E24D6F0, 16 bytes long.
 Data: <  %N            > 80 08 25 4E AA 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001AA4E250880, 40 bytes long.
 Data: <  $N      %N    > F0 D6 24 4E AA 01 00 00 90 0A 25 4E AA 01 00 00 
{68} normal block at 0x000001AA4E24DBA0, 16 bytes long.
 Data: <                > 80 EA 08 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AA4E24DD80, 16 bytes long.
 Data: <@               > 40 E9 08 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AA4E24D330, 16 bytes long.
 Data: < W              > F8 57 05 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AA4E24D8D0, 16 bytes long.
 Data: < W              > D8 57 05 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AA4E24D100, 16 bytes long.
 Data: <P               > 50 04 05 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AA4E24E000, 16 bytes long.
 Data: <0               > 30 04 05 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AA4E24D420, 16 bytes long.
 Data: <                > E0 02 05 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AA4E24D9C0, 16 bytes long.
 Data: <                > 10 04 05 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AA4E24D6A0, 16 bytes long.
 Data: <p               > 70 04 05 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AA4E24DAB0, 16 bytes long.
 Data: <                > 18 C0 03 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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