Task 38596796

Name BACE_A26_A08_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND6245_0
Workunit 31552731
Created 8 Apr 2026, 7:34:52 UTC
Sent 8 Apr 2026, 7:37:33 UTC
Report deadline 13 Apr 2026, 7:37:33 UTC
Received 8 Apr 2026, 20:20:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 3 hours 17 min 43 sec
CPU time 3 hours 17 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,428.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.61 MB
Peak swap size 9.87 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:11:50 (20148): wrapper (7.9.26016): starting
19:11:50 (20148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
19:11:51 (20148): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:11:51 (20148): 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
22:20:23 (20148): C:/Windows/system32/cmd.exe exited; CPU time 11863.578125
22:20:23 (20148): 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: 169443933 bytes.
Dumping objects ->
{3835240} normal block at 0x000002425CBACD60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000002425CBAD2A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000002425AF44DD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x000002425AF44CF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000002425AF453F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x000002425CBF8C70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x000002425AF907A0, 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) : {3835151} normal block at 0x000002425AF3D8F0, 8 bytes long.
 Data: <  &#241;ZB   > 00 00 F1 5A 42 02 00 00 
{3834550} normal block at 0x000002425AF90870, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000002425AF3DF30, 8 bytes long.
 Data: < &#218;&#242;ZB   > 20 DA F2 5A 42 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002425AF32230, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002425AF2FF70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002425AF459F0, 16 bytes long.
 Data: <&#232;k&#244;ZB           > E8 6B F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002425AF45B30, 16 bytes long.
 Data: <&#192;k&#244;ZB           > C0 6B F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002425AF3F740, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002425AF46850, 16 bytes long.
 Data: < k&#244;ZB           > 98 6B F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002425AF46800, 16 bytes long.
 Data: <pk&#244;ZB           > 70 6B F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002425AF466C0, 16 bytes long.
 Data: <Hk&#244;ZB           > 48 6B F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002425AF459A0, 16 bytes long.
 Data: < k&#244;ZB           > 20 6B F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002425AF44F20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002425AF45EA0, 16 bytes long.
 Data: <  &#243;ZB           > 08 05 F3 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002425AF40040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002425AF46670, 16 bytes long.
 Data: <&#224; &#243;ZB           > E0 04 F3 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002425AF45950, 16 bytes long.
 Data: <&#184; &#243;ZB           > B8 04 F3 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002425AF45E50, 16 bytes long.
 Data: <  &#243;ZB           > 90 04 F3 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002425AF467B0, 16 bytes long.
 Data: <h &#243;ZB           > 68 04 F3 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002425AF45DB0, 16 bytes long.
 Data: <@ &#243;ZB           > 40 04 F3 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002425AF465D0, 16 bytes long.
 Data: <  &#243;ZB           > 18 04 F3 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002425AF3FDA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002425AF46210, 16 bytes long.
 Data: <&#240; &#243;ZB           > F0 03 F3 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002425AF303F0, 320 bytes long.
 Data: < b&#244;ZB   &#160;&#253;&#243;ZB   > 10 62 F4 5A 42 02 00 00 A0 FD F3 5A 42 02 00 00 
{278} normal block at 0x000002425AF461C0, 16 bytes long.
 Data: < k&#244;ZB           > 00 6B F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002425AF46490, 16 bytes long.
 Data: <&#216;j&#244;ZB           > D8 6A F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002425AF3F5C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002425AF45BD0, 16 bytes long.
 Data: <&#176;j&#244;ZB           > B0 6A F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002425AF3F9E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002425AF462B0, 16 bytes long.
 Data: <&#248;i&#244;ZB           > F8 69 F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002425AF45900, 16 bytes long.
 Data: <&#208;i&#244;ZB           > D0 69 F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002425AF46170, 16 bytes long.
 Data: <&#168;i&#244;ZB           > A8 69 F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002425AF45F90, 16 bytes long.
 Data: < i&#244;ZB           > 80 69 F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002425AF45D60, 16 bytes long.
 Data: <Xi&#244;ZB           > 58 69 F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002425AF45EF0, 16 bytes long.
 Data: <0i&#244;ZB           > 30 69 F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002425AF46620, 16 bytes long.
 Data: <&#224;P&#244;ZB           > E0 50 F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002425AF450E0, 40 bytes long.
 Data: < f&#244;ZB   p&#140;&#191;\B   > 20 66 F4 5A 42 02 00 00 70 8C BF 5C 42 02 00 00 
{264} normal block at 0x000002425AF463F0, 16 bytes long.
 Data: < i&#244;ZB           > 10 69 F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002425AF46080, 16 bytes long.
 Data: <&#232;h&#244;ZB           > E8 68 F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002425AF3F6E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002425AF45D10, 16 bytes long.
 Data: <&#192;h&#244;ZB           > C0 68 F4 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002425AF468C0, 992 bytes long.
 Data: < ]&#244;ZB   &#224;&#246;&#243;ZB   > 10 5D F4 5A 42 02 00 00 E0 F6 F3 5A 42 02 00 00 
{96} normal block at 0x000002425AF40400, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002425AF3D710, 16 bytes long.
 Data: < &#241;&#242;ZB           > 90 F1 F2 5A 42 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002425AF2F190, 40 bytes long.
 Data: < &#215;&#243;ZB     &#244;ZB   > 10 D7 F3 5A 42 02 00 00 00 04 F4 5A 42 02 00 00 
{73} normal block at 0x000002425AF3DFD0, 16 bytes long.
 Data: < &#234;&#209; &#247;           > 80 EA D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002425AF3DE90, 16 bytes long.
 Data: <@&#233;&#209; &#247;           > 40 E9 D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002425AF3D490, 16 bytes long.
 Data: <&#248;W&#206; &#247;           > F8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002425AF3DD00, 16 bytes long.
 Data: <&#216;W&#206; &#247;           > D8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002425AF3DB20, 16 bytes long.
 Data: <P &#206; &#247;           > 50 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002425AF3DA80, 16 bytes long.
 Data: <0 &#206; &#247;           > 30 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002425AF3D530, 16 bytes long.
 Data: <&#224; &#206; &#247;           > E0 02 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002425AF3DE40, 16 bytes long.
 Data: <  &#206; &#247;           > 10 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002425AF3DC10, 16 bytes long.
 Data: <p &#206; &#247;           > 70 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002425AF3DCB0, 16 bytes long.
 Data: < &#192;&#204; &#247;           > 18 C0 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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