Task 38644405

Name shp2_A24_A06_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND1246_0
Workunit 31590012
Created 8 May 2026, 15:25:23 UTC
Sent 8 May 2026, 15:25:30 UTC
Report deadline 13 May 2026, 15:25:30 UTC
Received 8 May 2026, 20:42:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 4 hours 43 min 22 sec
CPU time 4 hours 11 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 928.02 MB
Peak swap size 7.59 GB
Peak disk usage 3.22 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:59:38 (7044): wrapper (7.9.26016): starting
08:59:38 (7044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
08:59:41 (7044): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:59:41 (7044): 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
13:42:10 (7044): C:/Windows/system32/cmd.exe exited; CPU time 15083.125000
13:42:10 (7044): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 217898321 bytes.
Dumping objects ->
{3835649} normal block at 0x0000020AFB3B2BD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x0000020AF95E30D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x0000020AF95E2FF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x0000020AF95E2F10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x0000020AF95E2E30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x0000020AFB30B980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x0000020AFB2808F0, 155 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) : {3835560} normal block at 0x0000020AF95DB230, 8 bytes long.
 Data: <  &#175;&#249;    > 00 00 AF F9 0A 02 00 00 
{3834734} normal block at 0x0000020AFB280C70, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000020AF95DB5F0, 8 bytes long.
 Data: < &#234;&&#251;    > 00 EA 26 FB 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020AF95DF400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020AF95D6270, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000020AF95E4370, 16 bytes long.
 Data: <HL^&#249;            > 48 4C 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020AF95E42D0, 16 bytes long.
 Data: < L^&#249;            > 20 4C 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020AF95DD250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000020AF95E3790, 16 bytes long.
 Data: <&#248;K^&#249;            > F8 4B 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020AF95E4230, 16 bytes long.
 Data: <&#208;K^&#249;            > D0 4B 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020AF95E3DD0, 16 bytes long.
 Data: <&#168;K^&#249;            > A8 4B 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020AF95E41E0, 16 bytes long.
 Data: < K^&#249;            > 80 4B 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020AF95E2C70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000020AF95E3A60, 16 bytes long.
 Data: < &#244;\&#249;            > 98 F4 5C F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020AF95DCCB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000020AF95E3EC0, 16 bytes long.
 Data: <p&#244;\&#249;            > 70 F4 5C F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020AF95E4190, 16 bytes long.
 Data: <H&#244;\&#249;            > 48 F4 5C F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020AF95E3920, 16 bytes long.
 Data: < &#244;\&#249;            > 20 F4 5C F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020AF95E4000, 16 bytes long.
 Data: <&#248;&#243;\&#249;            > F8 F3 5C F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020AF95E35B0, 16 bytes long.
 Data: <&#208;&#243;\&#249;            > D0 F3 5C F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020AF95E40F0, 16 bytes long.
 Data: <&#168;&#243;\&#249;            > A8 F3 5C F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020AF95DCE90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000020AF95E3C90, 16 bytes long.
 Data: < &#243;\&#249;            > 80 F3 5C F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020AF95CF380, 320 bytes long.
 Data: < <^&#249;     &#206;]&#249;    > 90 3C 5E F9 0A 02 00 00 90 CE 5D F9 0A 02 00 00 
{277} normal block at 0x0000020AF95E3D80, 16 bytes long.
 Data: <`K^&#249;            > 60 4B 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020AF95E3970, 16 bytes long.
 Data: <8K^&#249;            > 38 4B 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020AF95DCDD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000020AF95E3B00, 16 bytes long.
 Data: < K^&#249;            > 10 4B 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020AF95DC7D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000020AF95E3560, 16 bytes long.
 Data: <XJ^&#249;            > 58 4A 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020AF95E4280, 16 bytes long.
 Data: <0J^&#249;            > 30 4A 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020AF95E4320, 16 bytes long.
 Data: < J^&#249;            > 08 4A 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020AF95E37E0, 16 bytes long.
 Data: <&#224;I^&#249;            > E0 49 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020AF95E3AB0, 16 bytes long.
 Data: <&#184;I^&#249;            > B8 49 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020AF95E3830, 16 bytes long.
 Data: < I^&#249;            > 90 49 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020AF95E3600, 16 bytes long.
 Data: <&#160;.^&#249;            > A0 2E 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020AF95E2EA0, 40 bytes long.
 Data: < 6^&#249;     &#185;0&#251;    > 00 36 5E F9 0A 02 00 00 80 B9 30 FB 0A 02 00 00 
{263} normal block at 0x0000020AF95E38D0, 16 bytes long.
 Data: <pI^&#249;            > 70 49 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020AF95E3F60, 16 bytes long.
 Data: <HI^&#249;            > 48 49 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020AF95DD130, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000020AF95E4140, 16 bytes long.
 Data: < I^&#249;            > 20 49 5E F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020AF95E4920, 992 bytes long.
 Data: <@A^&#249;    0&#209;]&#249;    > 40 41 5E F9 0A 02 00 00 30 D1 5D F9 0A 02 00 00 
{95} normal block at 0x0000020AF95DC770, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000020AF95DB3C0, 16 bytes long.
 Data: <0&#231;\&#249;            > 30 E7 5C F9 0A 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020AF95CE730, 40 bytes long.
 Data: <&#192;&#179;]&#249;    p&#199;]&#249;    > C0 B3 5D F9 0A 02 00 00 70 C7 5D F9 0A 02 00 00 
{72} normal block at 0x0000020AF95DB320, 16 bytes long.
 Data: < &#234;);&#247;           > 80 EA 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020AF95DB4B0, 16 bytes long.
 Data: <@&#233;);&#247;           > 40 E9 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020AF95DB370, 16 bytes long.
 Data: <&#248;W&;&#247;           > F8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020AF95DB0A0, 16 bytes long.
 Data: <&#216;W&;&#247;           > D8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020AF95DAFB0, 16 bytes long.
 Data: <P &;&#247;           > 50 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020AF95DAD30, 16 bytes long.
 Data: <0 &;&#247;           > 30 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020AF95DB500, 16 bytes long.
 Data: <&#224; &;&#247;           > E0 02 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020AF95DB2D0, 16 bytes long.
 Data: <  &;&#247;           > 10 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020AF95DB190, 16 bytes long.
 Data: <p &;&#247;           > 70 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020AF95DAE70, 16 bytes long.
 Data: < &#192;$;&#247;           > 18 C0 24 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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