Task 38609283

Name p38_A17_A08_r0_1-QUICO_ATM_OpenFF_p38-0-6-RND7740_1
Workunit 31561492
Created 14 Apr 2026, 22:31:56 UTC
Sent 14 Apr 2026, 22:32:02 UTC
Report deadline 19 Apr 2026, 22:32:02 UTC
Received 18 Apr 2026, 21:22:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643562
Run time 10 hours 44 min 27 sec
CPU time 10 hours 38 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,951.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 651.21 MB
Peak swap size 6.81 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:37:58 (14140): wrapper (7.9.26016): starting
12:37:58 (14140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
12:38:00 (14140): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:38:00 (14140): 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
23:21:30 (14140): C:/Windows/system32/cmd.exe exited; CPU time 38284.015625
23:21:30 (14140): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 523122131 bytes.
Dumping objects ->
{3835262} normal block at 0x00000141C59AA540, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x00000141C59AAE00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000141C59AAB60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x00000141C59AAF50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000141C5984E30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x00000141C7697300, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x00000141C59E9C40, 140 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) : {3835173} normal block at 0x00000141C597DD60, 8 bytes long.
 Data: <  &#247;&#197;A   > 00 00 F7 C5 41 01 00 00 
{3834566} normal block at 0x00000141C59EA050, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x00000141C597D400, 8 bytes long.
 Data: <&#224;&#216;&#150;&#197;A   > E0 D8 96 C5 41 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000141C5970CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000141C5971B80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000141C5985790, 16 bytes long.
 Data: <8i &#197;A           > 38 69 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000141C5986320, 16 bytes long.
 Data: < i &#197;A           > 10 69 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000141C5980330, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000141C5985C40, 16 bytes long.
 Data: <&#232;h &#197;A           > E8 68 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000141C5986280, 16 bytes long.
 Data: <&#192;h &#197;A           > C0 68 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000141C59856A0, 16 bytes long.
 Data: < h &#197;A           > 98 68 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000141C5985650, 16 bytes long.
 Data: <ph &#197;A           > 70 68 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000141C5984F80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000141C5985830, 16 bytes long.
 Data: < 	&#151;&#197;A           > 18 09 97 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000141C597F850, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000141C5985A60, 16 bytes long.
 Data: <&#240; &#151;&#197;A           > F0 08 97 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000141C59864B0, 16 bytes long.
 Data: <&#200; &#151;&#197;A           > C8 08 97 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000141C5985A10, 16 bytes long.
 Data: <&#160; &#151;&#197;A           > A0 08 97 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000141C5985BA0, 16 bytes long.
 Data: <x &#151;&#197;A           > 78 08 97 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000141C5986460, 16 bytes long.
 Data: <P &#151;&#197;A           > 50 08 97 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000141C59856F0, 16 bytes long.
 Data: <( &#151;&#197;A           > 28 08 97 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000141C597F730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000141C5985740, 16 bytes long.
 Data: <  &#151;&#197;A           > 00 08 97 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000141C5970800, 320 bytes long.
 Data: <@W &#197;A   0&#247;&#151;&#197;A   > 40 57 98 C5 41 01 00 00 30 F7 97 C5 41 01 00 00 
{280} normal block at 0x00000141C5986410, 16 bytes long.
 Data: <Ph &#197;A           > 50 68 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000141C59863C0, 16 bytes long.
 Data: <(h &#197;A           > 28 68 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000141C597FD90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000141C59861E0, 16 bytes long.
 Data: < h &#197;A           > 00 68 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000141C597FA30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000141C5985B50, 16 bytes long.
 Data: <Hg &#197;A           > 48 67 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000141C5985880, 16 bytes long.
 Data: < g &#197;A           > 20 67 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000141C5986500, 16 bytes long.
 Data: <&#248;f &#197;A           > F8 66 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000141C59857E0, 16 bytes long.
 Data: <&#208;f &#197;A           > D0 66 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000141C5985D30, 16 bytes long.
 Data: <&#168;f &#197;A           > A8 66 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000141C59865A0, 16 bytes long.
 Data: < f &#197;A           > 80 66 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000141C5985CE0, 16 bytes long.
 Data: <&#208;P &#197;A           > D0 50 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000141C59850D0, 40 bytes long.
 Data: <&#224;\ &#197;A    si&#199;A   > E0 5C 98 C5 41 01 00 00 00 73 69 C7 41 01 00 00 
{266} normal block at 0x00000141C5986140, 16 bytes long.
 Data: <`f &#197;A           > 60 66 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000141C5986050, 16 bytes long.
 Data: <8f &#197;A           > 38 66 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000141C5980390, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000141C5986550, 16 bytes long.
 Data: < f &#197;A           > 10 66 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000141C5986610, 992 bytes long.
 Data: <Pe &#197;A      &#197;A   > 50 65 98 C5 41 01 00 00 90 03 98 C5 41 01 00 00 
{98} normal block at 0x00000141C597F610, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000141C597E030, 16 bytes long.
 Data: < O &#197;A           > 10 4F 98 C5 41 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000141C5984F10, 40 bytes long.
 Data: <0&#224;&#151;&#197;A    &#246;&#151;&#197;A   > 30 E0 97 C5 41 01 00 00 10 F6 97 C5 41 01 00 00 
{75} normal block at 0x00000141C597D310, 16 bytes long.
 Data: < &#234;&#177;`&#247;           > 80 EA B1 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000141C597E170, 16 bytes long.
 Data: <@&#233;&#177;`&#247;           > 40 E9 B1 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000141C597E210, 16 bytes long.
 Data: <&#248;W&#174;`&#247;           > F8 57 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000141C597D3B0, 16 bytes long.
 Data: <&#216;W&#174;`&#247;           > D8 57 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000141C597D680, 16 bytes long.
 Data: <P &#174;`&#247;           > 50 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000141C597D630, 16 bytes long.
 Data: <0 &#174;`&#247;           > 30 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000141C597D9A0, 16 bytes long.
 Data: <&#224; &#174;`&#247;           > E0 02 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000141C597D4A0, 16 bytes long.
 Data: <  &#174;`&#247;           > 10 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000141C597DA40, 16 bytes long.
 Data: <p &#174;`&#247;           > 70 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000141C597E080, 16 bytes long.
 Data: < &#192;&#172;`&#247;           > 18 C0 AC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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