Task 38618582

Name p38_2_A05_A34_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND1974_1
Workunit 31570008
Created 18 Apr 2026, 13:52:11 UTC
Sent 18 Apr 2026, 13:52:18 UTC
Report deadline 23 Apr 2026, 13:52:18 UTC
Received 18 Apr 2026, 17:56:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 582876
Run time 4 hours 2 min 28 sec
CPU time 4 hours 2 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,169.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.19 MB
Peak swap size 8.44 GB
Peak disk usage 3.60 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:56:27 (21804): wrapper (7.9.26016): starting
15:56:27 (21804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A34_0.pdb
QB_A05_A34_0.xml
QB_A05_A34.inpcrd
QB_A05_A34_input.yaml
QB_A05_A34.pdb
QB_A05_A34.prmtop
QB_A05_A34_sys.xml
run.bat
run.sh
15:56:29 (21804): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:56:29 (21804): 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 'D:\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 'D:\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
19:53:51 (21804): C:/Windows/system32/cmd.exe exited; CPU time 14548.031250
19:53:51 (21804): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 225203433 bytes.
Dumping objects ->
{3835230} normal block at 0x0000027C0778A490, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x0000027C0778A2D0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000027C0778A9D0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x0000027C05B85D60, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000027C05B85CF0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x0000027C07875D10, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x0000027C078C9840, 102 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) : {3835141} normal block at 0x0000027C05B7E200, 8 bytes long.
 Data: <    |   > 00 00 0F 06 7C 02 00 00 
{3834541} normal block at 0x0000027C078CA340, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833960} normal block at 0x0000027C05B7EA20, 8 bytes long.
 Data: <@k  |   > 40 6B 90 07 7C 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000027C05B705C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027C05B71760, 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 0x0000027C05B863A0, 16 bytes long.
 Data: < s&#184; |           > 18 73 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027C05B861C0, 16 bytes long.
 Data: <&#240;r&#184; |           > F0 72 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027C05B80340, 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 0x0000027C05B86DA0, 16 bytes long.
 Data: <&#200;r&#184; |           > C8 72 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027C05B86940, 16 bytes long.
 Data: <&#160;r&#184; |           > A0 72 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027C05B862B0, 16 bytes long.
 Data: <xr&#184; |           > 78 72 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027C05B86530, 16 bytes long.
 Data: <Pr&#184; |           > 50 72 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027C05B85820, 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 0x0000027C05B86440, 16 bytes long.
 Data: <H &#183; |           > 48 03 B7 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027C05B80D60, 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 0x0000027C05B868F0, 16 bytes long.
 Data: <  &#183; |           > 20 03 B7 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027C05B86D00, 16 bytes long.
 Data: <&#248; &#183; |           > F8 02 B7 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027C05B86DF0, 16 bytes long.
 Data: <&#208; &#183; |           > D0 02 B7 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027C05B86F80, 16 bytes long.
 Data: <&#168; &#183; |           > A8 02 B7 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027C05B86620, 16 bytes long.
 Data: <  &#183; |           > 80 02 B7 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027C05B86710, 16 bytes long.
 Data: <X &#183; |           > 58 02 B7 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027C05B80760, 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 0x0000027C05B86170, 16 bytes long.
 Data: <0 &#183; |           > 30 02 B7 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027C05B70230, 320 bytes long.
 Data: <pa&#184; |   ` &#184; |   > 70 61 B8 05 7C 02 00 00 60 07 B8 05 7C 02 00 00 
{273} normal block at 0x0000027C05B86350, 16 bytes long.
 Data: <0r&#184; |           > 30 72 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027C05B868A0, 16 bytes long.
 Data: < r&#184; |           > 08 72 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027C05B80C40, 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 0x0000027C05B86CB0, 16 bytes long.
 Data: <&#224;q&#184; |           > E0 71 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027C05B7FE60, 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 0x0000027C05B86800, 16 bytes long.
 Data: <(q&#184; |           > 28 71 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027C05B86C10, 16 bytes long.
 Data: < q&#184; |           > 00 71 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027C05B86B70, 16 bytes long.
 Data: <&#216;p&#184; |           > D8 70 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027C05B86490, 16 bytes long.
 Data: <&#176;p&#184; |           > B0 70 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027C05B86D50, 16 bytes long.
 Data: < p&#184; |           > 88 70 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027C05B86F30, 16 bytes long.
 Data: <`p&#184; |           > 60 70 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027C05B86A80, 16 bytes long.
 Data: < \&#184; |           > 10 5C B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027C05B85C10, 40 bytes long.
 Data: < j&#184; |    ]&#135; |   > 80 6A B8 05 7C 02 00 00 10 5D 87 07 7C 02 00 00 
{259} normal block at 0x0000027C05B86C60, 16 bytes long.
 Data: <@p&#184; |           > 40 70 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027C05B86120, 16 bytes long.
 Data: < p&#184; |           > 18 70 B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027C05B80700, 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 0x0000027C05B86AD0, 16 bytes long.
 Data: <&#240;o&#184; |           > F0 6F B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027C05B86FF0, 992 bytes long.
 Data: <&#208;j&#184; |     &#184; |   > D0 6A B8 05 7C 02 00 00 00 07 B8 05 7C 02 00 00 
{91} normal block at 0x0000027C05B805E0, 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 0x0000027C05B7E160, 16 bytes long.
 Data: <&#192;Z&#184; |           > C0 5A B8 05 7C 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000027C05B85AC0, 40 bytes long.
 Data: <`&#225;&#183; |   &#224; &#184; |   > 60 E1 B7 05 7C 02 00 00 E0 05 B8 05 7C 02 00 00 
{68} normal block at 0x0000027C05B7E2A0, 16 bytes long.
 Data: < &#234;X&#167;&#246;           > 80 EA 58 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027C05B7E430, 16 bytes long.
 Data: <@&#233;X&#167;&#246;           > 40 E9 58 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027C05B7DCB0, 16 bytes long.
 Data: <&#248;WU&#167;&#246;           > F8 57 55 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027C05B7DE90, 16 bytes long.
 Data: <&#216;WU&#167;&#246;           > D8 57 55 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027C05B7E3E0, 16 bytes long.
 Data: <P U&#167;&#246;           > 50 04 55 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027C05B7E9D0, 16 bytes long.
 Data: <0 U&#167;&#246;           > 30 04 55 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027C05B7E840, 16 bytes long.
 Data: <&#224; U&#167;&#246;           > E0 02 55 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027C05B7DBC0, 16 bytes long.
 Data: <  U&#167;&#246;           > 10 04 55 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027C05B7E390, 16 bytes long.
 Data: <p U&#167;&#246;           > 70 04 55 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027C05B7E610, 16 bytes long.
 Data: < &#192;S&#167;&#246;           > 18 C0 53 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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