Task 38609679

Name p38_A27_A09_r0_1-QUICO_ATM_OpenFF_p38-1-6-RND9824_1
Workunit 31562466
Created 15 Apr 2026, 1:53:52 UTC
Sent 15 Apr 2026, 1:53:59 UTC
Report deadline 20 Apr 2026, 1:53:59 UTC
Received 15 Apr 2026, 10:29:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593616
Run time 5 hours 11 min
CPU time 5 hours 3 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,505.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.28 MB
Peak swap size 6.91 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:14:05 (153352): wrapper (7.9.26016): starting
14:14:05 (153352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
14:14:06 (153352): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:14:06 (153352): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#130;&#205;&#129;A&#147;&#224;&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#130;&#220;&#130;&#189;&#130;&#205;&#138;O&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#129;A
&#145;&#128;&#141;&#236;&#137;&#194;&#148;\&#130;&#200;&#131;v&#131;&#141;&#131;O&#131;&#137;&#131;&#128;&#130;&#220;&#130;&#189;&#130;&#205;&#131;o&#131;b&#131;` &#131;t&#131;@&#131;C&#131;&#139;&#130;&#198;&#130;&#181;&#130;&#196;&#148;F&#142;&#175;&#130;&#179;&#130;&#234;&#130;&#196;&#130;&#162;&#130;&#220;&#130;&#185;&#130;&#241;&#129;B
  WARNING: The script pyaml.exe is installed in 'D:\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 'D:\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
19:28:28 (153352): C:/Windows/system32/cmd.exe exited; CPU time 18223.593750
19:28:28 (153352): 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: 320521779 bytes.
Dumping objects ->
{3835325} normal block at 0x000001EF112F1250, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835314} normal block at 0x000001EF112F0D80, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001EF112F16B0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835292} normal block at 0x000001EF112F1480, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x000001EF112F0990, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835250} normal block at 0x000001EF113EA020, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x000001EF0F34E470, 8 bytes long.
 Data: <        > 00 00 84 0F EF 01 00 00 
{3834073} normal block at 0x000001EF0F34E600, 8 bytes long.
 Data: < &#221;3     > 90 DD 33 0F EF 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001EF0F3411F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001EF0F342490, 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 0x000001EF0F3564C0, 16 bytes long.
 Data: <&#200;u5             > C8 75 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001EF0F356830, 16 bytes long.
 Data: < u5             > A0 75 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001EF0F350570, 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 0x000001EF0F356510, 16 bytes long.
 Data: <xu5             > 78 75 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EF0F357000, 16 bytes long.
 Data: <Pu5             > 50 75 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EF0F3570A0, 16 bytes long.
 Data: <(u5             > 28 75 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EF0F356F60, 16 bytes long.
 Data: < u5             > 00 75 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EF0F352070, 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 0x000001EF0F356D30, 16 bytes long.
 Data: <8 4             > 38 0E 34 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EF0F350DB0, 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 0x000001EF0F356790, 16 bytes long.
 Data: <  4             > 10 0E 34 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EF0F356470, 16 bytes long.
 Data: <  4             > E8 0D 34 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EF0F356BF0, 16 bytes long.
 Data: <&#192; 4             > C0 0D 34 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EF0F356DD0, 16 bytes long.
 Data: <  4             > 98 0D 34 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EF0F356A60, 16 bytes long.
 Data: <p 4             > 70 0D 34 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EF0F3567E0, 16 bytes long.
 Data: <H 4             > 48 0D 34 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EF0F350F30, 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 0x000001EF0F356740, 16 bytes long.
 Data: <  4             > 20 0D 34 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EF0F340D20, 320 bytes long.
 Data: <@g5     0 5     > 40 67 35 0F EF 01 00 00 30 0F 35 0F EF 01 00 00 
{280} normal block at 0x000001EF0F356420, 16 bytes long.
 Data: < t5             > E0 74 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EF0F356330, 16 bytes long.
 Data: <&#184;t5             > B8 74 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EF0F3510B0, 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 0x000001EF0F356880, 16 bytes long.
 Data: < t5             > 90 74 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EF0F350ED0, 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 0x000001EF0F356B50, 16 bytes long.
 Data: <&#216;s5             > D8 73 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EF0F3571E0, 16 bytes long.
 Data: <&#176;s5             > B0 73 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EF0F356AB0, 16 bytes long.
 Data: < s5             > 88 73 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EF0F356920, 16 bytes long.
 Data: <`s5             > 60 73 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EF0F3569C0, 16 bytes long.
 Data: <8s5             > 38 73 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EF0F356F10, 16 bytes long.
 Data: < s5             > 10 73 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EF0F3566F0, 16 bytes long.
 Data: < '5             > 00 27 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EF0F352700, 40 bytes long.
 Data: < f5       >     > F0 66 35 0F EF 01 00 00 20 A0 3E 11 EF 01 00 00 
{266} normal block at 0x000001EF0F3566A0, 16 bytes long.
 Data: < r5             > F0 72 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EF0F357190, 16 bytes long.
 Data: <&#200;r5             > C8 72 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EF0F350990, 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 0x000001EF0F3562E0, 16 bytes long.
 Data: < r5             > A0 72 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EF0F3572A0, 992 bytes long.
 Data: < b5      	5     > E0 62 35 0F EF 01 00 00 90 09 35 0F EF 01 00 00 
{98} normal block at 0x000001EF0F350510, 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 0x000001EF0F34E150, 16 bytes long.
 Data: < &5             > 20 26 35 0F EF 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001EF0F352620, 40 bytes long.
 Data: <P 4       5     > 50 E1 34 0F EF 01 00 00 10 05 35 0F EF 01 00 00 
{73} normal block at 0x000001EF0F34DD40, 16 bytes long.
 Data: <                > 80 EA 0D 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001EF0F34E060, 16 bytes long.
 Data: <@               > 40 E9 0D 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EF0F34DE80, 16 bytes long.
 Data: < W              > F8 57 0A 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EF0F34E5B0, 16 bytes long.
 Data: <&#216;W              > D8 57 0A 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EF0F34DC00, 16 bytes long.
 Data: <P               > 50 04 0A 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EF0F34E2E0, 16 bytes long.
 Data: <0               > 30 04 0A 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EF0F34DCA0, 16 bytes long.
 Data: <                > E0 02 0A 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EF0F34E650, 16 bytes long.
 Data: <                > 10 04 0A 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EF0F34DF70, 16 bytes long.
 Data: <p               > 70 04 0A 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EF0F34E8D0, 16 bytes long.
 Data: < &#192;              > 18 C0 08 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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