Task 38615633

Name p38_2_A27_A31_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND7368_0
Workunit 31567930
Created 17 Apr 2026, 16:53:20 UTC
Sent 17 Apr 2026, 17:27:27 UTC
Report deadline 22 Apr 2026, 17:27:27 UTC
Received 18 Apr 2026, 11:03:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619891
Run time 4 hours 34 min 45 sec
CPU time 4 hours 34 min 45 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 696.95 MB
Peak swap size 11.31 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:08:09 (620): wrapper (7.9.26016): starting
00:08:09 (620): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A31_0.pdb
QB_A27_A31_0.xml
QB_A27_A31.inpcrd
QB_A27_A31_input.yaml
QB_A27_A31.pdb
QB_A27_A31.prmtop
QB_A27_A31_sys.xml
run.bat
run.sh
00:08:10 (620): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:08:10 (620): 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\25\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\25\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
05:03:11 (620): C:/Windows/system32/cmd.exe exited; CPU time 16485.531250
05:03:11 (620): 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: 417096811 bytes.
Dumping objects ->
{3835292} normal block at 0x000001F6D590FEC0, 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 0x000001F6D5910B00, 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 0x000001F6D5910710, 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 0x000001F6D3255510, 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 0x000001F6D3255890, 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 0x000001F6D5750850, 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 0x000001F6D3249F70, 8 bytes long.
 Data: <  P&#211;&#246;   > 00 00 50 D3 F6 01 00 00 
{3833997} normal block at 0x000001F6D3249980, 8 bytes long.
 Data: < &#241; &#213;&#246;   > 00 F1 90 D5 F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {330} normal block at 0x000001F6D3241D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x000001F6D324BB90, 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 0x000001F6D3258CE0, 16 bytes long.
 Data: <x&#149;%&#211;&#246;           > 78 95 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x000001F6D32588D0, 16 bytes long.
 Data: <P&#149;%&#211;&#246;           > 50 95 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001F6D32566F0, 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 0x000001F6D3258A10, 16 bytes long.
 Data: <(&#149;%&#211;&#246;           > 28 95 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001F6D3258C40, 16 bytes long.
 Data: < &#149;%&#211;&#246;           > 00 95 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001F6D3258880, 16 bytes long.
 Data: <&#216;&#148;%&#211;&#246;           > D8 94 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001F6D32580B0, 16 bytes long.
 Data: <&#176;&#148;%&#211;&#246;           > B0 94 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001F6D3255580, 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 0x000001F6D3258FB0, 16 bytes long.
 Data: <8 $&#211;&#246;           > 38 11 24 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001F6D3256450, 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 0x000001F6D32584C0, 16 bytes long.
 Data: <  $&#211;&#246;           > 10 11 24 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001F6D3258920, 16 bytes long.
 Data: <&#232; $&#211;&#246;           > E8 10 24 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F6D3258470, 16 bytes long.
 Data: <&#192; $&#211;&#246;           > C0 10 24 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F6D3258C90, 16 bytes long.
 Data: <  $&#211;&#246;           > 98 10 24 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F6D3258330, 16 bytes long.
 Data: <p $&#211;&#246;           > 70 10 24 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F6D3258650, 16 bytes long.
 Data: <H $&#211;&#246;           > 48 10 24 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F6D32561B0, 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 0x000001F6D3258F10, 16 bytes long.
 Data: <  $&#211;&#246;           > 20 10 24 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F6D3241020, 320 bytes long.
 Data: <  %&#211;&#246;   &#176;a%&#211;&#246;   > 10 8F 25 D3 F6 01 00 00 B0 61 25 D3 F6 01 00 00 
{294} normal block at 0x000001F6D3258AB0, 16 bytes long.
 Data: < &#148;%&#211;&#246;           > 90 94 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F6D32587E0, 16 bytes long.
 Data: <h&#148;%&#211;&#246;           > 68 94 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F6D3255FD0, 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 0x000001F6D3258E20, 16 bytes long.
 Data: <@&#148;%&#211;&#246;           > 40 94 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F6D3256870, 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 0x000001F6D3258790, 16 bytes long.
 Data: < &#147;%&#211;&#246;           > 88 93 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F6D32585B0, 16 bytes long.
 Data: <`&#147;%&#211;&#246;           > 60 93 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F6D3258100, 16 bytes long.
 Data: <8&#147;%&#211;&#246;           > 38 93 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F6D32583D0, 16 bytes long.
 Data: < &#147;%&#211;&#246;           > 10 93 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F6D3258EC0, 16 bytes long.
 Data: <&#232;&#146;%&#211;&#246;           > E8 92 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F6D32581A0, 16 bytes long.
 Data: <&#192;&#146;%&#211;&#246;           > C0 92 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F6D3258BF0, 16 bytes long.
 Data: <@W%&#211;&#246;           > 40 57 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F6D3255740, 40 bytes long.
 Data: <&#240;&#139;%&#211;&#246;   P u&#213;&#246;   > F0 8B 25 D3 F6 01 00 00 50 08 75 D5 F6 01 00 00 
{280} normal block at 0x000001F6D3258970, 16 bytes long.
 Data: <&#160;&#146;%&#211;&#246;           > A0 92 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F6D3258DD0, 16 bytes long.
 Data: <x&#146;%&#211;&#246;           > 78 92 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F6D32565D0, 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 0x000001F6D3258420, 16 bytes long.
 Data: <P&#146;%&#211;&#246;           > 50 92 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F6D3259250, 992 bytes long.
 Data: < &#132;%&#211;&#246;   &#208;e%&#211;&#246;   > 20 84 25 D3 F6 01 00 00 D0 65 25 D3 F6 01 00 00 
{112} normal block at 0x000001F6D3255F10, 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 0x000001F6D324A060, 16 bytes long.
 Data: < Y%&#211;&#246;           > 00 59 25 D3 F6 01 00 00 00 00 00 00 00 00 00 00 
{110} normal block at 0x000001F6D3255900, 40 bytes long.
 Data: <`&#160;$&#211;&#246;    _%&#211;&#246;   > 60 A0 24 D3 F6 01 00 00 10 5F 25 D3 F6 01 00 00 
{89} normal block at 0x000001F6D3249ED0, 16 bytes long.
 Data: < &#234;&#202;A&#247;           > 80 EA CA 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001F6D324A470, 16 bytes long.
 Data: <@&#233;&#202;A&#247;           > 40 E9 CA 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001F6D324A1F0, 16 bytes long.
 Data: <&#248;W&#199;A&#247;           > F8 57 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001F6D3249930, 16 bytes long.
 Data: <&#216;W&#199;A&#247;           > D8 57 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001F6D3249C50, 16 bytes long.
 Data: <P &#199;A&#247;           > 50 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001F6D32498E0, 16 bytes long.
 Data: <0 &#199;A&#247;           > 30 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001F6D3249CF0, 16 bytes long.
 Data: <&#224; &#199;A&#247;           > E0 02 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001F6D3249C00, 16 bytes long.
 Data: <  &#199;A&#247;           > 10 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001F6D324A240, 16 bytes long.
 Data: <p &#199;A&#247;           > 70 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001F6D324A150, 16 bytes long.
 Data: < &#192;&#197;A&#247;           > 18 C0 C5 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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