Task 38613737

Name p38_A08_A06_r0_4-QUICO_ATM_OpenFF_p38-3-6-RND6914_1
Workunit 31566133
Created 17 Apr 2026, 1:01:08 UTC
Sent 17 Apr 2026, 1:01:15 UTC
Report deadline 22 Apr 2026, 1:01:15 UTC
Received 17 Apr 2026, 5:18:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640660
Run time 4 hours 8 min 32 sec
CPU time 4 hours 8 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,588.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.93 MB
Peak swap size 10.03 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:02:34 (9724): wrapper (7.9.26016): starting
03:02:34 (9724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
03:02:35 (9724): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:02:35 (9724): 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
07:16:08 (9724): C:/Windows/system32/cmd.exe exited; CPU time 14912.046875
07:16:08 (9724): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 268718899 bytes.
Dumping objects ->
{3835196} normal block at 0x0000020BF2A0E420, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000020BF2A0DC40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000020BF0DB5720, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835163} normal block at 0x0000020BF0DB54F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x0000020BF0DB5480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835121} normal block at 0x0000020BF2A57FB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835108} normal block at 0x0000020BF0DAE1A0, 8 bytes long.
 Data: <  1&#241;    > 00 00 31 F1 0B 02 00 00 
{3833961} normal block at 0x0000020BF0DAD980, 8 bytes long.
 Data: <&#208;&#211;&#217;&#240;    > D0 D3 D9 F0 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020BF0DA2950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020BF0DA0D00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000020BF0DB6050, 16 bytes long.
 Data: <hp&#219;&#240;            > 68 70 DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020BF0DB6280, 16 bytes long.
 Data: <@p&#219;&#240;            > 40 70 DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020BF0DB0340, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000020BF0DB69B0, 16 bytes long.
 Data: < p&#219;&#240;            > 18 70 DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020BF0DB5EC0, 16 bytes long.
 Data: <&#240;o&#219;&#240;            > F0 6F DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020BF0DB6000, 16 bytes long.
 Data: <&#200;o&#219;&#240;            > C8 6F DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020BF0DB6BE0, 16 bytes long.
 Data: <&#160;o&#219;&#240;            > A0 6F DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020BF0DB5800, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000020BF0DB60A0, 16 bytes long.
 Data: <  &#219;&#240;            > 98 12 DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020BF0DAFCE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000020BF0DB63C0, 16 bytes long.
 Data: <p &#219;&#240;            > 70 12 DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020BF0DB6410, 16 bytes long.
 Data: <H &#219;&#240;            > 48 12 DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020BF0DB6B90, 16 bytes long.
 Data: <  &#219;&#240;            > 20 12 DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020BF0DB6230, 16 bytes long.
 Data: <&#248; &#219;&#240;            > F8 11 DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020BF0DB6C30, 16 bytes long.
 Data: <&#208; &#219;&#240;            > D0 11 DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020BF0DB6CD0, 16 bytes long.
 Data: <&#168; &#219;&#240;            > A8 11 DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020BF0DB02E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000020BF0DB5D80, 16 bytes long.
 Data: <  &#219;&#240;            > 80 11 DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020BF0DB1180, 320 bytes long.
 Data: < ]&#219;&#240;    &#224; &#219;&#240;    > 80 5D DB F0 0B 02 00 00 E0 02 DB F0 0B 02 00 00 
{276} normal block at 0x0000020BF0DB6B40, 16 bytes long.
 Data: < o&#219;&#240;            > 80 6F DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020BF0DB5DD0, 16 bytes long.
 Data: <Xo&#219;&#240;            > 58 6F DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020BF0DAF9E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000020BF0DB5F60, 16 bytes long.
 Data: <0o&#219;&#240;            > 30 6F DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020BF0DAF8C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000020BF0DB6500, 16 bytes long.
 Data: <xn&#219;&#240;            > 78 6E DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020BF0DB6960, 16 bytes long.
 Data: <Pn&#219;&#240;            > 50 6E DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020BF0DB5FB0, 16 bytes long.
 Data: <(n&#219;&#240;            > 28 6E DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020BF0DB64B0, 16 bytes long.
 Data: < n&#219;&#240;            > 00 6E DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020BF0DB6AF0, 16 bytes long.
 Data: <&#216;m&#219;&#240;            > D8 6D DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020BF0DB6910, 16 bytes long.
 Data: <&#176;m&#219;&#240;            > B0 6D DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020BF0DB6A50, 16 bytes long.
 Data: <&#224;Q&#219;&#240;            > E0 51 DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020BF0DB51E0, 40 bytes long.
 Data: <Pj&#219;&#240;    &#176; &#165;&#242;    > 50 6A DB F0 0B 02 00 00 B0 7F A5 F2 0B 02 00 00 
{262} normal block at 0x0000020BF0DB68C0, 16 bytes long.
 Data: < m&#219;&#240;            > 90 6D DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020BF0DB65A0, 16 bytes long.
 Data: <hm&#219;&#240;            > 68 6D DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020BF0DB0280, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000020BF0DB6460, 16 bytes long.
 Data: <@m&#219;&#240;            > 40 6D DB F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020BF0DB6D40, 992 bytes long.
 Data: <`d&#219;&#240;      &#219;&#240;    > 60 64 DB F0 0B 02 00 00 80 02 DB F0 0B 02 00 00 
{94} normal block at 0x0000020BF0DAFF20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000020BF0DAD5C0, 16 bytes long.
 Data: < &#232;&#217;&#240;            > 00 E8 D9 F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000020BF0D9E800, 40 bytes long.
 Data: <&#192;&#213;&#218;&#240;     &#255;&#218;&#240;    > C0 D5 DA F0 0B 02 00 00 20 FF DA F0 0B 02 00 00 
{71} normal block at 0x0000020BF0DADF20, 16 bytes long.
 Data: < &#234;&#195;{&#246;           > 80 EA C3 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020BF0DAE380, 16 bytes long.
 Data: <@&#233;&#195;{&#246;           > 40 E9 C3 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020BF0DADD40, 16 bytes long.
 Data: <&#248;W&#192;{&#246;           > F8 57 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020BF0DAD700, 16 bytes long.
 Data: <&#216;W&#192;{&#246;           > D8 57 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020BF0DADAC0, 16 bytes long.
 Data: <P &#192;{&#246;           > 50 04 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020BF0DAE330, 16 bytes long.
 Data: <0 &#192;{&#246;           > 30 04 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020BF0DAE3D0, 16 bytes long.
 Data: <&#224; &#192;{&#246;           > E0 02 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020BF0DADB60, 16 bytes long.
 Data: <  &#192;{&#246;           > 10 04 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020BF0DADA70, 16 bytes long.
 Data: <p &#192;{&#246;           > 70 04 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020BF0DAE4C0, 16 bytes long.
 Data: < &#192;&#190;{&#246;           > 18 C0 BE 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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