Task 38620829

Name p38_A05_A11_r0_3-QUICO_ATM_OpenFF_p38-5-6-RND3117_1
Workunit 31571136
Created 19 Apr 2026, 12:41:09 UTC
Sent 19 Apr 2026, 12:41:23 UTC
Report deadline 24 Apr 2026, 12:41:23 UTC
Received 20 Apr 2026, 9:21:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621335
Run time 5 hours 53 min 36 sec
CPU time 5 hours 53 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,980.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.25 MB
Peak swap size 6.91 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:43:50 (37516): wrapper (7.9.26016): starting
22:43:50 (37516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A11_0.pdb
QB_A05_A11_0.xml
QB_A05_A11.inpcrd
QB_A05_A11_input.yaml
QB_A05_A11.pdb
QB_A05_A11.prmtop
QB_A05_A11_sys.xml
run.bat
run.sh
22:43:51 (37516): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:43:51 (37516): 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
04:33:22 (37516): C:/Windows/system32/cmd.exe exited; CPU time 21216.453125
04:33:22 (37516): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 498022123 bytes.
Dumping objects ->
{3835742} normal block at 0x00000280F7F4BCD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835731} normal block at 0x00000280F7F4B6B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835720} normal block at 0x00000280F7F4BF70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835709} normal block at 0x00000280F7F4C130, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835698} normal block at 0x00000280F7F4B800, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835667} normal block at 0x00000280F9AA8380, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835656} normal block at 0x00000280F7F13430, 255 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) : {3835653} normal block at 0x00000280F7F1EF20, 8 bytes long.
 Data: <  &#147;&#249;    > 00 00 93 F9 80 02 00 00 
{3834834} normal block at 0x00000280F7F13070, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833987} normal block at 0x00000280F7F1F9C0, 8 bytes long.
 Data: <&#208;&#220;&#255;&#247;    > D0 DC FF F7 80 02 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x00000280F7F12F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x00000280F7F112B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x00000280F7F28BC0, 16 bytes long.
 Data: <&#216;&#145;&#242;&#247;            > D8 91 F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x00000280F7F28A80, 16 bytes long.
 Data: <&#176;&#145;&#242;&#247;            > B0 91 F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x00000280F7F216F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x00000280F7F28A30, 16 bytes long.
 Data: < &#145;&#242;&#247;            > 88 91 F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000280F7F28CB0, 16 bytes long.
 Data: <`&#145;&#242;&#247;            > 60 91 F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000280F7F28300, 16 bytes long.
 Data: <8&#145;&#242;&#247;            > 38 91 F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000280F7F280D0, 16 bytes long.
 Data: < &#145;&#242;&#247;            > 10 91 F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000280F7F23050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x00000280F7F289E0, 16 bytes long.
 Data: <&#184;$&#241;&#247;            > B8 24 F1 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000280F7F21AB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x00000280F7F286C0, 16 bytes long.
 Data: < $&#241;&#247;            > 90 24 F1 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000280F7F28670, 16 bytes long.
 Data: <h$&#241;&#247;            > 68 24 F1 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000280F7F282B0, 16 bytes long.
 Data: <@$&#241;&#247;            > 40 24 F1 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000280F7F28B70, 16 bytes long.
 Data: < $&#241;&#247;            > 18 24 F1 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000280F7F28620, 16 bytes long.
 Data: <&#240;#&#241;&#247;            > F0 23 F1 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000280F7F28990, 16 bytes long.
 Data: <&#200;#&#241;&#247;            > C8 23 F1 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000280F7F21690, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x00000280F7F285D0, 16 bytes long.
 Data: <&#160;#&#241;&#247;            > A0 23 F1 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000280F7F123A0, 320 bytes long.
 Data: <&#208;&#133;&#242;&#247;      &#242;&#247;    > D0 85 F2 F7 80 02 00 00 90 16 F2 F7 80 02 00 00 
{289} normal block at 0x00000280F7F28530, 16 bytes long.
 Data: <&#240; &#242;&#247;            > F0 90 F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000280F7F28940, 16 bytes long.
 Data: <&#200; &#242;&#247;            > C8 90 F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000280F7F21630, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x00000280F7F288A0, 16 bytes long.
 Data: <&#160; &#242;&#247;            > A0 90 F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000280F7F21450, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x00000280F7F28DA0, 16 bytes long.
 Data: <&#232; &#242;&#247;            > E8 8F F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000280F7F28AD0, 16 bytes long.
 Data: <&#192; &#242;&#247;            > C0 8F F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000280F7F27F90, 16 bytes long.
 Data: <  &#242;&#247;            > 98 8F F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000280F7F27F40, 16 bytes long.
 Data: <p &#242;&#247;            > 70 8F F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000280F7F288F0, 16 bytes long.
 Data: <H &#242;&#247;            > 48 8F F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000280F7F28850, 16 bytes long.
 Data: <  &#242;&#247;            > 20 8F F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000280F7F28080, 16 bytes long.
 Data: < 2&#242;&#247;            > 10 32 F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000280F7F23210, 40 bytes long.
 Data: <  &#242;&#247;     &#131;&#170;&#249;    > 80 80 F2 F7 80 02 00 00 80 83 AA F9 80 02 00 00 
{275} normal block at 0x00000280F7F28210, 16 bytes long.
 Data: <  &#242;&#247;            > 00 8F F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000280F7F283F0, 16 bytes long.
 Data: <&#216;&#142;&#242;&#247;            > D8 8E F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000280F7F21FF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x00000280F7F28580, 16 bytes long.
 Data: <&#176;&#142;&#242;&#247;            > B0 8E F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000280F7F28EB0, 992 bytes long.
 Data: < &#133;&#242;&#247;    &#240; &#242;&#247;    > 80 85 F2 F7 80 02 00 00 F0 1F F2 F7 80 02 00 00 
{107} normal block at 0x00000280F7F21F90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x00000280F7F1F510, 16 bytes long.
 Data: <p/&#242;&#247;            > 70 2F F2 F7 80 02 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x00000280F7F22F70, 40 bytes long.
 Data: < &#245;&#241;&#247;      &#242;&#247;    > 10 F5 F1 F7 80 02 00 00 90 1F F2 F7 80 02 00 00 
{84} normal block at 0x00000280F7F1F150, 16 bytes long.
 Data: < &#234;&#210;&#181;&#247;           > 80 EA D2 B5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000280F7F1FC90, 16 bytes long.
 Data: <@&#233;&#210;&#181;&#247;           > 40 E9 D2 B5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000280F7F1F920, 16 bytes long.
 Data: <&#248;W&#207;&#181;&#247;           > F8 57 CF B5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000280F7F1F2E0, 16 bytes long.
 Data: <&#216;W&#207;&#181;&#247;           > D8 57 CF B5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000280F7F1F560, 16 bytes long.
 Data: <P &#207;&#181;&#247;           > 50 04 CF B5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000280F7F1FBA0, 16 bytes long.
 Data: <0 &#207;&#181;&#247;           > 30 04 CF B5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000280F7F1FB50, 16 bytes long.
 Data: <&#224; &#207;&#181;&#247;           > E0 02 CF B5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000280F7F1F470, 16 bytes long.
 Data: <  &#207;&#181;&#247;           > 10 04 CF B5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000280F7F1F740, 16 bytes long.
 Data: <p &#207;&#181;&#247;           > 70 04 CF B5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000280F7F1F290, 16 bytes long.
 Data: < &#192;&#205;&#181;&#247;           > 18 C0 CD B5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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