Task 38622022

Name p38_2_A30_A33_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND9514_0
Workunit 31572849
Created 20 Apr 2026, 13:00:30 UTC
Sent 20 Apr 2026, 13:00:43 UTC
Report deadline 25 Apr 2026, 13:00:43 UTC
Received 20 Apr 2026, 21:52:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619891
Run time 3 hours 51 min 13 sec
CPU time 3 hours 51 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,318.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.91 MB
Peak swap size 11.32 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:08:16 (420): wrapper (7.9.26016): starting
12:08:16 (420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
12:08:18 (420): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:08:18 (420): 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
15:51:57 (420): C:/Windows/system32/cmd.exe exited; CPU time 13873.562500
15:51:57 (420): 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: 300899425 bytes.
Dumping objects ->
{3835292} normal block at 0x000001BD61772610, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x000001BD61772370, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000001BD61772ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835259} normal block at 0x000001BD606755F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000001BD60675430, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835217} normal block at 0x000001BD617711D0, 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) : {3835204} normal block at 0x000001BD6066A6A0, 8 bytes long.
 Data: <   `&#189;   > 00 00 9D 60 BD 01 00 00 
{3833997} normal block at 0x000001BD6066A650, 8 bytes long.
 Data: <&#160;&#199; c&#189;   > A0 C7 0A 63 BD 01 00 00 
..\zip\boinc_zip.cpp(122) : {330} normal block at 0x000001BD606619C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x000001BD6066C250, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{314} normal block at 0x000001BD60678EC0, 16 bytes long.
 Data: <x&#149;g`&#189;           > 78 95 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x000001BD606781A0, 16 bytes long.
 Data: <P&#149;g`&#189;           > 50 95 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001BD60676090, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{311} normal block at 0x000001BD60678470, 16 bytes long.
 Data: <(&#149;g`&#189;           > 28 95 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001BD60678420, 16 bytes long.
 Data: < &#149;g`&#189;           > 00 95 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001BD606783D0, 16 bytes long.
 Data: <&#216;&#148;g`&#189;           > D8 94 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001BD60678560, 16 bytes long.
 Data: <&#176;&#148;g`&#189;           > B0 94 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001BD606754A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{306} normal block at 0x000001BD60678E20, 16 bytes long.
 Data: <8 f`&#189;           > 38 11 66 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001BD60676B70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{304} normal block at 0x000001BD60678DD0, 16 bytes long.
 Data: <  f`&#189;           > 10 11 66 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001BD60678D30, 16 bytes long.
 Data: <&#232; f`&#189;           > E8 10 66 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001BD606780B0, 16 bytes long.
 Data: <&#192; f`&#189;           > C0 10 66 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001BD60678A60, 16 bytes long.
 Data: <  f`&#189;           > 98 10 66 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001BD606788D0, 16 bytes long.
 Data: <p f`&#189;           > 70 10 66 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001BD60678650, 16 bytes long.
 Data: <H f`&#189;           > 48 10 66 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BD606760F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{296} normal block at 0x000001BD60678C90, 16 bytes long.
 Data: <  f`&#189;           > 20 10 66 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BD60661020, 320 bytes long.
 Data: < &#140;g`&#189;   &#240;`g`&#189;   > 90 8C 67 60 BD 01 00 00 F0 60 67 60 BD 01 00 00 
{294} normal block at 0x000001BD60678150, 16 bytes long.
 Data: < &#148;g`&#189;           > 90 94 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BD60678790, 16 bytes long.
 Data: <h&#148;g`&#189;           > 68 94 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BD606761B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{291} normal block at 0x000001BD60678BA0, 16 bytes long.
 Data: <@&#148;g`&#189;           > 40 94 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BD60676630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{289} normal block at 0x000001BD60678380, 16 bytes long.
 Data: < &#147;g`&#189;           > 88 93 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BD60678880, 16 bytes long.
 Data: <`&#147;g`&#189;           > 60 93 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BD60678830, 16 bytes long.
 Data: <8&#147;g`&#189;           > 38 93 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BD60678E70, 16 bytes long.
 Data: < &#147;g`&#189;           > 10 93 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BD60678330, 16 bytes long.
 Data: <&#232;&#146;g`&#189;           > E8 92 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BD60678B50, 16 bytes long.
 Data: <&#192;&#146;g`&#189;           > C0 92 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BD60678B00, 16 bytes long.
 Data: <pYg`&#189;           > 70 59 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BD60675970, 40 bytes long.
 Data: < &#139;g`&#189;   &#208; wa&#189;   > 00 8B 67 60 BD 01 00 00 D0 11 77 61 BD 01 00 00 
{280} normal block at 0x000001BD606782E0, 16 bytes long.
 Data: <&#160;&#146;g`&#189;           > A0 92 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BD606787E0, 16 bytes long.
 Data: <x&#146;g`&#189;           > 78 92 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BD606769F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{277} normal block at 0x000001BD60678CE0, 16 bytes long.
 Data: <P&#146;g`&#189;           > 50 92 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BD60679250, 992 bytes long.
 Data: <&#224;&#140;g`&#189;   &#240;ig`&#189;   > E0 8C 67 60 BD 01 00 00 F0 69 67 60 BD 01 00 00 
{112} normal block at 0x000001BD60676750, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{111} normal block at 0x000001BD6066A600, 16 bytes long.
 Data: <&#208;Vg`&#189;           > D0 56 67 60 BD 01 00 00 00 00 00 00 00 00 00 00 
{110} normal block at 0x000001BD606756D0, 40 bytes long.
 Data: < &#166;f`&#189;   Pgg`&#189;   > 00 A6 66 60 BD 01 00 00 50 67 67 60 BD 01 00 00 
{89} normal block at 0x000001BD6066A5B0, 16 bytes long.
 Data: < &#234;&#245;&#208;&#247;           > 80 EA F5 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001BD6066A420, 16 bytes long.
 Data: <@&#233;&#245;&#208;&#247;           > 40 E9 F5 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001BD6066A380, 16 bytes long.
 Data: <&#248;W&#242;&#208;&#247;           > F8 57 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001BD60669A20, 16 bytes long.
 Data: <&#216;W&#242;&#208;&#247;           > D8 57 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001BD6066A2E0, 16 bytes long.
 Data: <P &#242;&#208;&#247;           > 50 04 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001BD6066A560, 16 bytes long.
 Data: <0 &#242;&#208;&#247;           > 30 04 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001BD60669FC0, 16 bytes long.
 Data: <&#224; &#242;&#208;&#247;           > E0 02 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001BD6066A150, 16 bytes long.
 Data: <  &#242;&#208;&#247;           > 10 04 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001BD6066A060, 16 bytes long.
 Data: <p &#242;&#208;&#247;           > 70 04 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001BD60669F70, 16 bytes long.
 Data: < &#192;&#240;&#208;&#247;           > 18 C0 F0 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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