Task 38640767

Name shp2_A16_A13_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND1591_0
Workunit 31588071
Created 1 May 2026, 21:25:12 UTC
Sent 1 May 2026, 21:25:13 UTC
Report deadline 6 May 2026, 21:25:13 UTC
Received 2 May 2026, 7:14:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 4 hours 16 min 8 sec
CPU time 3 hours 48 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 920.89 MB
Peak swap size 8.81 GB
Peak disk usage 3.94 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:58:12 (21576): wrapper (7.9.26016): starting
04:58:12 (21576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
04:58:13 (21576): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:58:13 (21576): 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\3\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\3\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
09:13:42 (21576): C:/Windows/system32/cmd.exe exited; CPU time 13694.265625
09:13:42 (21576): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 225528311 bytes.
Dumping objects ->
{3835298} normal block at 0x0000023E5E5A8A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000023E5C7C5D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000023E5C7C5CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x0000023E5C7C5C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000023E5C7C5920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x0000023E5E557BC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000023E5C7B1C40, 235 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) : {3835209} normal block at 0x0000023E5C7BE540, 8 bytes long.
 Data: <  v\>   > 00 00 76 5C 3E 02 00 00 
{3834587} normal block at 0x0000023E5C7AEF60, 235 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 0x0000023E5C7BE4A0, 8 bytes long.
 Data: <&#224;&#234;z\>   > E0 EA 7A 5C 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023E5C7B2650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023E5C7AC770, 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 0x0000023E5C7C6F40, 16 bytes long.
 Data: < t|\>           > 18 74 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023E5C7C6F90, 16 bytes long.
 Data: <&#240;s|\>           > F0 73 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023E5C7C0610, 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 0x0000023E5C7C6EF0, 16 bytes long.
 Data: <&#200;s|\>           > C8 73 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023E5C7C6720, 16 bytes long.
 Data: <&#160;s|\>           > A0 73 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023E5C7C7080, 16 bytes long.
 Data: <xs|\>           > 78 73 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023E5C7C68B0, 16 bytes long.
 Data: <Ps|\>           > 50 73 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023E5C7C5FB0, 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 0x0000023E5C7C6540, 16 bytes long.
 Data: <&#184;W|\>           > B8 57 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023E5C7C0970, 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 0x0000023E5C7C6EA0, 16 bytes long.
 Data: < W|\>           > 90 57 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023E5C7C6630, 16 bytes long.
 Data: <hW|\>           > 68 57 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023E5C7C6E50, 16 bytes long.
 Data: <@W|\>           > 40 57 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023E5C7C6E00, 16 bytes long.
 Data: < W|\>           > 18 57 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023E5C7C6770, 16 bytes long.
 Data: <&#240;V|\>           > F0 56 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023E5C7C6BD0, 16 bytes long.
 Data: <&#200;V|\>           > C8 56 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023E5C7C0190, 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 0x0000023E5C7C61D0, 16 bytes long.
 Data: <&#160;V|\>           > A0 56 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023E5C7C56A0, 320 bytes long.
 Data: <&#208;a|\>     |\>   > D0 61 7C 5C 3E 02 00 00 90 01 7C 5C 3E 02 00 00 
{275} normal block at 0x0000023E5C7C69F0, 16 bytes long.
 Data: <0s|\>           > 30 73 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023E5C7C67C0, 16 bytes long.
 Data: < s|\>           > 08 73 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023E5C7C0370, 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 0x0000023E5C7C64F0, 16 bytes long.
 Data: <&#224;r|\>           > E0 72 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023E5C7C0670, 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 0x0000023E5C7C64A0, 16 bytes long.
 Data: <(r|\>           > 28 72 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023E5C7C6DB0, 16 bytes long.
 Data: < r|\>           > 00 72 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023E5C7C6D60, 16 bytes long.
 Data: <&#216;q|\>           > D8 71 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023E5C7C6D10, 16 bytes long.
 Data: <&#176;q|\>           > B0 71 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023E5C7C6360, 16 bytes long.
 Data: < q|\>           > 88 71 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023E5C7C6AE0, 16 bytes long.
 Data: <`q|\>           > 60 71 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023E5C7C6180, 16 bytes long.
 Data: < Y|\>           > 90 59 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023E5C7C5990, 40 bytes long.
 Data: < a|\>   &#192;{U^>   > 80 61 7C 5C 3E 02 00 00 C0 7B 55 5E 3E 02 00 00 
{261} normal block at 0x0000023E5C7C6CC0, 16 bytes long.
 Data: <@q|\>           > 40 71 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023E5C7C6130, 16 bytes long.
 Data: < q|\>           > 18 71 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023E5C7C00D0, 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 0x0000023E5C7C6C70, 16 bytes long.
 Data: <&#240;p|\>           > F0 70 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023E5C7C70F0, 992 bytes long.
 Data: <pl|\>   &#208; |\>   > 70 6C 7C 5C 3E 02 00 00 D0 00 7C 5C 3E 02 00 00 
{93} normal block at 0x0000023E5C7C0250, 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 0x0000023E5C7BE1D0, 16 bytes long.
 Data: <&#224; |\>           > E0 13 7C 5C 3E 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000023E5C7C13E0, 40 bytes long.
 Data: <&#208;&#225;{\>   P |\>   > D0 E1 7B 5C 3E 02 00 00 50 02 7C 5C 3E 02 00 00 
{70} normal block at 0x0000023E5C7BD820, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023E5C7BE090, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023E5C7BDE10, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023E5C7BDE60, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023E5C7BDAA0, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023E5C7BE180, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023E5C7BDAF0, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023E5C7BE450, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023E5C7BE400, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023E5C7BE3B0, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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