Task 38644021

Name p38_3_A02_A06_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND4250_0
Workunit 31589915
Created 8 May 2026, 1:23:45 UTC
Sent 8 May 2026, 1:23:50 UTC
Report deadline 13 May 2026, 1:23:50 UTC
Received 9 May 2026, 11:07:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 6 hours 43 min 42 sec
CPU time 6 hours 38 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,721.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 653.07 MB
Peak swap size 3.70 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:24:07 (20380): wrapper (7.9.26016): starting
06:24:07 (20380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A06_0.pdb
QB_A02_A06_0.xml
QB_A02_A06.inpcrd
QB_A02_A06_input.yaml
QB_A02_A06.pdb
QB_A02_A06.prmtop
QB_A02_A06_sys.xml
run.bat
run.sh
06:24:08 (20380): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:24:08 (20380): 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
13:06:50 (20380): C:/Windows/system32/cmd.exe exited; CPU time 23886.468750
13:06:50 (20380): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 340244039 bytes.
Dumping objects ->
{3835298} normal block at 0x000001DCEAC357E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001DCEAC350E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001DCEAC35770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000001DCEAC35700, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001DCEAC353F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x000001DCEC876E90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001DCEAC215A0, 235 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) : {3835209} normal block at 0x000001DCEAC2DA30, 8 bytes long.
 Data: <   &#235;&#220;   > 00 00 1D EB DC 01 00 00 
{3834587} normal block at 0x000001DCEC70EEB0, 235 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 0x000001DCEAC2D710, 8 bytes long.
 Data: < &#219;&#193;&#234;&#220;   > 20 DB C1 EA DC 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DCEAC21CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DCEAC1FAC0, 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 0x000001DCEAC36600, 16 bytes long.
 Data: <&#216;o&#195;&#234;&#220;           > D8 6F C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DCEAC363D0, 16 bytes long.
 Data: <&#176;o&#195;&#234;&#220;           > B0 6F C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DCEAC30450, 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 0x000001DCEAC36380, 16 bytes long.
 Data: < o&#195;&#234;&#220;           > 88 6F C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DCEAC360B0, 16 bytes long.
 Data: <`o&#195;&#234;&#220;           > 60 6F C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DCEAC36330, 16 bytes long.
 Data: <8o&#195;&#234;&#220;           > 38 6F C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DCEAC36420, 16 bytes long.
 Data: < o&#195;&#234;&#220;           > 10 6F C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DCEAC35150, 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 0x000001DCEAC36060, 16 bytes long.
 Data: <&#248; &#194;&#234;&#220;           > F8 05 C2 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DCEAC2FC70, 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 0x000001DCEAC35E80, 16 bytes long.
 Data: <&#208; &#194;&#234;&#220;           > D0 05 C2 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DCEAC366F0, 16 bytes long.
 Data: <&#168; &#194;&#234;&#220;           > A8 05 C2 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DCEAC35FC0, 16 bytes long.
 Data: <  &#194;&#234;&#220;           > 80 05 C2 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DCEAC362E0, 16 bytes long.
 Data: <X &#194;&#234;&#220;           > 58 05 C2 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DCEAC369C0, 16 bytes long.
 Data: <0 &#194;&#234;&#220;           > 30 05 C2 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DCEAC36BF0, 16 bytes long.
 Data: <  &#194;&#234;&#220;           > 08 05 C2 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DCEAC2FDF0, 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 0x000001DCEAC36650, 16 bytes long.
 Data: <&#224; &#194;&#234;&#220;           > E0 04 C2 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DCEAC204E0, 320 bytes long.
 Data: <Pf&#195;&#234;&#220;   &#240;&#253;&#194;&#234;&#220;   > 50 66 C3 EA DC 01 00 00 F0 FD C2 EA DC 01 00 00 
{275} normal block at 0x000001DCEAC35D40, 16 bytes long.
 Data: <&#240;n&#195;&#234;&#220;           > F0 6E C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DCEAC36920, 16 bytes long.
 Data: <&#200;n&#195;&#234;&#220;           > C8 6E C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DCEAC30090, 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 0x000001DCEAC36240, 16 bytes long.
 Data: <&#160;n&#195;&#234;&#220;           > A0 6E C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DCEAC30330, 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 0x000001DCEAC361F0, 16 bytes long.
 Data: <&#232;m&#195;&#234;&#220;           > E8 6D C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DCEAC36970, 16 bytes long.
 Data: <&#192;m&#195;&#234;&#220;           > C0 6D C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DCEAC36510, 16 bytes long.
 Data: < m&#195;&#234;&#220;           > 98 6D C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DCEAC36150, 16 bytes long.
 Data: <pm&#195;&#234;&#220;           > 70 6D C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DCEAC365B0, 16 bytes long.
 Data: <Hm&#195;&#234;&#220;           > 48 6D C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DCEAC36290, 16 bytes long.
 Data: < m&#195;&#234;&#220;           > 20 6D C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DCEAC361A0, 16 bytes long.
 Data: <&#192;Q&#195;&#234;&#220;           > C0 51 C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DCEAC351C0, 40 bytes long.
 Data: <&#160;a&#195;&#234;&#220;    n&#135;&#236;&#220;   > A0 61 C3 EA DC 01 00 00 90 6E 87 EC DC 01 00 00 
{261} normal block at 0x000001DCEAC35F70, 16 bytes long.
 Data: < m&#195;&#234;&#220;           > 00 6D C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DCEAC35E30, 16 bytes long.
 Data: <&#216;l&#195;&#234;&#220;           > D8 6C C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DCEAC2F730, 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 0x000001DCEAC36470, 16 bytes long.
 Data: <&#176;l&#195;&#234;&#220;           > B0 6C C3 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DCEAC36CB0, 992 bytes long.
 Data: <pd&#195;&#234;&#220;   0&#247;&#194;&#234;&#220;   > 70 64 C3 EA DC 01 00 00 30 F7 C2 EA DC 01 00 00 
{93} normal block at 0x000001DCEAC303F0, 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 0x000001DCEAC2D670, 16 bytes long.
 Data: <&#240;&#241;&#193;&#234;&#220;           > F0 F1 C1 EA DC 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001DCEAC1F1F0, 40 bytes long.
 Data: <p&#214;&#194;&#234;&#220;   &#240; &#195;&#234;&#220;   > 70 D6 C2 EA DC 01 00 00 F0 03 C3 EA DC 01 00 00 
{70} normal block at 0x000001DCEAC2E2A0, 16 bytes long.
 Data: < &#234;2l&#247;           > 80 EA 32 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DCEAC2DDF0, 16 bytes long.
 Data: <@&#233;2l&#247;           > 40 E9 32 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DCEAC2E250, 16 bytes long.
 Data: <&#248;W/l&#247;           > F8 57 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DCEAC2DF30, 16 bytes long.
 Data: <&#216;W/l&#247;           > D8 57 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DCEAC2DD00, 16 bytes long.
 Data: <P /l&#247;           > 50 04 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DCEAC2D440, 16 bytes long.
 Data: <0 /l&#247;           > 30 04 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DCEAC2D9E0, 16 bytes long.
 Data: <&#224; /l&#247;           > E0 02 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DCEAC2E020, 16 bytes long.
 Data: <  /l&#247;           > 10 04 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DCEAC2D940, 16 bytes long.
 Data: <p /l&#247;           > 70 04 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DCEAC2D8F0, 16 bytes long.
 Data: < &#192;-l&#247;           > 18 C0 2D 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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