Task 38620255

Name p38_2_A31_A11_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND8479_1
Workunit 31571491
Created 19 Apr 2026, 7:07:27 UTC
Sent 19 Apr 2026, 7:07:34 UTC
Report deadline 24 Apr 2026, 7:07:34 UTC
Received 19 Apr 2026, 11:02:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627914
Run time 3 hours 4 min 12 sec
CPU time 3 hours 4 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,059.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.46 MB
Peak swap size 13.10 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:04:35 (12096): wrapper (7.9.26016): starting
04:04:35 (12096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A11_0.pdb
QB_A31_A11_0.xml
QB_A31_A11.inpcrd
QB_A31_A11_input.yaml
QB_A31_A11.pdb
QB_A31_A11.prmtop
QB_A31_A11_sys.xml
run.bat
run.sh
04:04:37 (12096): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:04:37 (12096): 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
07:01:50 (12096): C:/Windows/system32/cmd.exe exited; CPU time 11052.125000
07:01:50 (12096): 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: 230163433 bytes.
Dumping objects ->
{3835632} normal block at 0x000001D9153EA9E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835621} normal block at 0x000001D9153EA900, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x000001D9153EA350, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835599} normal block at 0x000001D9153EA4A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835588} normal block at 0x000001D9153EA430, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835557} normal block at 0x000001D9153F7390, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000001D9153AF7C0, 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) : {3835543} normal block at 0x000001D9134FE230, 8 bytes long.
 Data: <    &#217;   > 00 00 9D 13 D9 01 00 00 
{3834738} normal block at 0x000001D9153AF870, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x000001D9134FE730, 8 bytes long.
 Data: <0&#239;: &#217;   > 30 EF 3A 15 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000001D9134F1E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001D9134EEAD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000001D9135068D0, 16 bytes long.
 Data: <HxP &#217;           > 48 78 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001D913506EC0, 16 bytes long.
 Data: < xP &#217;           > 20 78 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001D9135003D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000001D913506B50, 16 bytes long.
 Data: <&#248;wP &#217;           > F8 77 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D913506880, 16 bytes long.
 Data: <&#208;wP &#217;           > D0 77 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D9135067E0, 16 bytes long.
 Data: <&#168;wP &#217;           > A8 77 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D913506C90, 16 bytes long.
 Data: < wP &#217;           > 80 77 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D913505090, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000001D9135066A0, 16 bytes long.
 Data: <h O &#217;           > 68 03 4F 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D913501090, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000001D913506E70, 16 bytes long.
 Data: <@ O &#217;           > 40 03 4F 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D913506650, 16 bytes long.
 Data: <  O &#217;           > 18 03 4F 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D913506600, 16 bytes long.
 Data: <&#240; O &#217;           > F0 02 4F 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D913507320, 16 bytes long.
 Data: <&#200; O &#217;           > C8 02 4F 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D913506F10, 16 bytes long.
 Data: <&#160; O &#217;           > A0 02 4F 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D913507230, 16 bytes long.
 Data: <x O &#217;           > 78 02 4F 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D9135006D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x000001D913506E20, 16 bytes long.
 Data: <P O &#217;           > 50 02 4F 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D9134F0250, 320 bytes long.
 Data: < nP &#217;   &#208; P &#217;   > 20 6E 50 13 D9 01 00 00 D0 06 50 13 D9 01 00 00 
{284} normal block at 0x000001D913506DD0, 16 bytes long.
 Data: <`wP &#217;           > 60 77 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D9135070F0, 16 bytes long.
 Data: <8wP &#217;           > 38 77 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D913500430, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000001D913506830, 16 bytes long.
 Data: < wP &#217;           > 10 77 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D913500FD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000001D913506790, 16 bytes long.
 Data: <XvP &#217;           > 58 76 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D913506BF0, 16 bytes long.
 Data: <0vP &#217;           > 30 76 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D9135074B0, 16 bytes long.
 Data: < vP &#217;           > 08 76 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D913507460, 16 bytes long.
 Data: <&#224;uP &#217;           > E0 75 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D913506D30, 16 bytes long.
 Data: <&#184;uP &#217;           > B8 75 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D913506D80, 16 bytes long.
 Data: < uP &#217;           > 90 75 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D913506BA0, 16 bytes long.
 Data: < MP &#217;           > 80 4D 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D913504D80, 40 bytes long.
 Data: <&#160;kP &#217;    s? &#217;   > A0 6B 50 13 D9 01 00 00 90 73 3F 15 D9 01 00 00 
{270} normal block at 0x000001D913506C40, 16 bytes long.
 Data: <puP &#217;           > 70 75 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D913506560, 16 bytes long.
 Data: <HuP &#217;           > 48 75 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D913500A30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000001D9135072D0, 16 bytes long.
 Data: < uP &#217;           > 20 75 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D913507520, 992 bytes long.
 Data: <&#208;rP &#217;   0 P &#217;   > D0 72 50 13 D9 01 00 00 30 0A 50 13 D9 01 00 00 
{102} normal block at 0x000001D913500310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000001D9134FED20, 16 bytes long.
 Data: <&#176;OP &#217;           > B0 4F 50 13 D9 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001D913504FB0, 40 bytes long.
 Data: < &#237;O &#217;     P &#217;   > 20 ED 4F 13 D9 01 00 00 10 03 50 13 D9 01 00 00 
{79} normal block at 0x000001D9134FEE10, 16 bytes long.
 Data: < &#234; m&#246;           > 80 EA 15 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001D9134FEB40, 16 bytes long.
 Data: <@&#233; m&#246;           > 40 E9 15 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001D9134FEA50, 16 bytes long.
 Data: <&#248;W m&#246;           > F8 57 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001D9134FE000, 16 bytes long.
 Data: <&#216;W m&#246;           > D8 57 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D9134FE6E0, 16 bytes long.
 Data: <P  m&#246;           > 50 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D9134FE7D0, 16 bytes long.
 Data: <0  m&#246;           > 30 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D9134FE1E0, 16 bytes long.
 Data: <&#224;  m&#246;           > E0 02 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D9134FE190, 16 bytes long.
 Data: <   m&#246;           > 10 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D9134FE5F0, 16 bytes long.
 Data: <p  m&#246;           > 70 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D9134FE4B0, 16 bytes long.
 Data: < &#192; m&#246;           > 18 C0 10 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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