Task 38622868

Name p38_2_A31_A33_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND6125_0
Workunit 31573565
Created 21 Apr 2026, 0:46:29 UTC
Sent 21 Apr 2026, 0:46:34 UTC
Report deadline 26 Apr 2026, 0:46:34 UTC
Received 21 Apr 2026, 8:42:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 4 hours 32 min
CPU time 4 hours 32 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.96 MB
Peak swap size 13.14 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:11:43 (16680): wrapper (7.9.26016): starting
21:11:43 (16680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
21:11:44 (16680): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:11:44 (16680): 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
01:41:53 (16680): C:/Windows/system32/cmd.exe exited; CPU time 16320.359375
01:41:53 (16680): 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: 211567441 bytes.
Dumping objects ->
{3835320} normal block at 0x00000238A6104EE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x00000238A6104E70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x00000238A6104F50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x00000238A4445170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x00000238A44451E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x00000238A60A8530, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x00000238A446A5B0, 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) : {3835231} normal block at 0x00000238A443D230, 8 bytes long.
 Data: <   &#164;8   > 00 00 8D A4 38 02 00 00 
{3834583} normal block at 0x00000238A446A310, 155 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 0x00000238A443DB90, 8 bytes long.
 Data: < &#235;&#251;&#165;8   > 80 EB FB A5 38 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000238A4431310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000238A44324F0, 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 0x00000238A44458E0, 16 bytes long.
 Data: <(kD&#164;8           > 28 6B 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000238A4445CF0, 16 bytes long.
 Data: < kD&#164;8           > 00 6B 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000238A4441970, 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 0x00000238A44461F0, 16 bytes long.
 Data: <&#216;jD&#164;8           > D8 6A 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000238A44464C0, 16 bytes long.
 Data: <&#176;jD&#164;8           > B0 6A 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000238A4445F70, 16 bytes long.
 Data: < jD&#164;8           > 88 6A 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000238A4445890, 16 bytes long.
 Data: <`jD&#164;8           > 60 6A 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000238A4444C30, 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 0x00000238A4445F20, 16 bytes long.
 Data: <&#248;&#242;B&#164;8           > F8 F2 42 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000238A4441790, 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 0x00000238A4446470, 16 bytes long.
 Data: <&#208;&#242;B&#164;8           > D0 F2 42 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000238A44463D0, 16 bytes long.
 Data: <&#168;&#242;B&#164;8           > A8 F2 42 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000238A4445DE0, 16 bytes long.
 Data: < &#242;B&#164;8           > 80 F2 42 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000238A4445ED0, 16 bytes long.
 Data: <X&#242;B&#164;8           > 58 F2 42 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000238A4445BB0, 16 bytes long.
 Data: <0&#242;B&#164;8           > 30 F2 42 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000238A44466F0, 16 bytes long.
 Data: < &#242;B&#164;8           > 08 F2 42 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000238A4441310, 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 0x00000238A4446060, 16 bytes long.
 Data: <&#224;&#241;B&#164;8           > E0 F1 42 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000238A442F1E0, 320 bytes long.
 Data: <``D&#164;8     D&#164;8   > 60 60 44 A4 38 02 00 00 10 13 44 A4 38 02 00 00 
{275} normal block at 0x00000238A4445840, 16 bytes long.
 Data: <@jD&#164;8           > 40 6A 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000238A4446650, 16 bytes long.
 Data: < jD&#164;8           > 18 6A 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000238A44418B0, 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 0x00000238A44461A0, 16 bytes long.
 Data: <&#240;iD&#164;8           > F0 69 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000238A44410D0, 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 0x00000238A4446600, 16 bytes long.
 Data: <8iD&#164;8           > 38 69 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000238A4445E80, 16 bytes long.
 Data: < iD&#164;8           > 10 69 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000238A4445FC0, 16 bytes long.
 Data: <&#232;hD&#164;8           > E8 68 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000238A4446790, 16 bytes long.
 Data: <&#192;hD&#164;8           > C0 68 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000238A44465B0, 16 bytes long.
 Data: < hD&#164;8           > 98 68 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000238A4446420, 16 bytes long.
 Data: <phD&#164;8           > 70 68 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000238A44459D0, 16 bytes long.
 Data: <&#240;MD&#164;8           > F0 4D 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000238A4444DF0, 40 bytes long.
 Data: <&#208;YD&#164;8   0&#133; &#166;8   > D0 59 44 A4 38 02 00 00 30 85 0A A6 38 02 00 00 
{261} normal block at 0x00000238A4445D90, 16 bytes long.
 Data: <PhD&#164;8           > 50 68 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000238A4446740, 16 bytes long.
 Data: <(hD&#164;8           > 28 68 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000238A44419D0, 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 0x00000238A44466A0, 16 bytes long.
 Data: < hD&#164;8           > 00 68 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000238A4446800, 992 bytes long.
 Data: <&#160;fD&#164;8   &#208; D&#164;8   > A0 66 44 A4 38 02 00 00 D0 19 44 A4 38 02 00 00 
{93} normal block at 0x00000238A4441BB0, 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 0x00000238A443D410, 16 bytes long.
 Data: <&#192;RD&#164;8           > C0 52 44 A4 38 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000238A44452C0, 40 bytes long.
 Data: < &#212;C&#164;8   &#176; D&#164;8   > 10 D4 43 A4 38 02 00 00 B0 1B 44 A4 38 02 00 00 
{70} normal block at 0x00000238A443D190, 16 bytes long.
 Data: < &#234;&#227;&#135;&#247;           > 80 EA E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000238A443DD20, 16 bytes long.
 Data: <@&#233;&#227;&#135;&#247;           > 40 E9 E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000238A443D640, 16 bytes long.
 Data: <&#248;W&#224;&#135;&#247;           > F8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000238A443D820, 16 bytes long.
 Data: <&#216;W&#224;&#135;&#247;           > D8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000238A443D140, 16 bytes long.
 Data: <P &#224;&#135;&#247;           > 50 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000238A443DAA0, 16 bytes long.
 Data: <0 &#224;&#135;&#247;           > 30 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000238A443E090, 16 bytes long.
 Data: <&#224; &#224;&#135;&#247;           > E0 02 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000238A443DBE0, 16 bytes long.
 Data: <  &#224;&#135;&#247;           > 10 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000238A443DE60, 16 bytes long.
 Data: <p &#224;&#135;&#247;           > 70 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000238A443DDC0, 16 bytes long.
 Data: < &#192;&#222;&#135;&#247;           > 18 C0 DE 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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