Task 38644248

Name p38_3_A08_A20_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND8125_0
Workunit 31589977
Created 8 May 2026, 9:19:03 UTC
Sent 8 May 2026, 9:19:04 UTC
Report deadline 13 May 2026, 9:19:04 UTC
Received 8 May 2026, 14:23:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641444
Run time 4 hours 31 min 8 sec
CPU time 4 hours 8 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,506.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.49 MB
Peak swap size 5.43 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:52:45 (18508): wrapper (7.9.26016): starting
11:52:45 (18508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
11:52:47 (18508): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:52:47 (18508): 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 'D:\Boinc\slots\13\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:\Boinc\slots\13\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
16:22:39 (18508): C:/Windows/system32/cmd.exe exited; CPU time 14918.000000
16:22:39 (18508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 313174665 bytes.
Dumping objects ->
{3835500} normal block at 0x000001CD98759980, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835489} normal block at 0x000001CD9A3E6650, 32 bytes long.
 Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835478} normal block at 0x000001CD9A3E5C30, 32 bytes long.
 Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835467} normal block at 0x000001CD9A3E5BD0, 32 bytes long.
 Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835456} normal block at 0x000001CD9A3E6C50, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835425} normal block at 0x000001CD98758C60, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835412} normal block at 0x000001CD9872AB00, 8 bytes long.
 Data: <  j &#205;   > 00 00 6A 98 CD 01 00 00 
{3833967} normal block at 0x000001CD9872AFB0, 8 bytes long.
 Data: < Os &#205;   > 20 4F 73 98 CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001CD98732280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CD987263C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001CD98736100, 16 bytes long.
 Data: <His &#205;           > 48 69 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CD987362E0, 16 bytes long.
 Data: < is &#205;           > 20 69 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CD9872E530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001CD987360B0, 16 bytes long.
 Data: <&#248;hs &#205;           > F8 68 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CD987365B0, 16 bytes long.
 Data: <&#208;hs &#205;           > D0 68 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CD98735750, 16 bytes long.
 Data: <&#168;hs &#205;           > A8 68 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CD98735700, 16 bytes long.
 Data: < hs &#205;           > 80 68 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CD9872FEF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001CD98736060, 16 bytes long.
 Data: < &#236;q &#205;           > 08 EC 71 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CD9872EA70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001CD987359D0, 16 bytes long.
 Data: <&#224;&#235;q &#205;           > E0 EB 71 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CD98736510, 16 bytes long.
 Data: <&#184;&#235;q &#205;           > B8 EB 71 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CD987357A0, 16 bytes long.
 Data: < &#235;q &#205;           > 90 EB 71 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CD98736470, 16 bytes long.
 Data: <h&#235;q &#205;           > 68 EB 71 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CD987356B0, 16 bytes long.
 Data: <@&#235;q &#205;           > 40 EB 71 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CD98736240, 16 bytes long.
 Data: < &#235;q &#205;           > 18 EB 71 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CD9872E9B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001CD98735980, 16 bytes long.
 Data: <&#240;&#234;q &#205;           > F0 EA 71 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CD9871EAF0, 320 bytes long.
 Data: < Ys &#205;   &#176;&#233;r &#205;   > 80 59 73 98 CD 01 00 00 B0 E9 72 98 CD 01 00 00 
{279} normal block at 0x000001CD98736010, 16 bytes long.
 Data: <`hs &#205;           > 60 68 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CD98736380, 16 bytes long.
 Data: <8hs &#205;           > 38 68 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CD9872F010, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001CD98735FC0, 16 bytes long.
 Data: < hs &#205;           > 10 68 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CD9872E7D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001CD98735930, 16 bytes long.
 Data: <Xgs &#205;           > 58 67 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CD98735E30, 16 bytes long.
 Data: <0gs &#205;           > 30 67 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CD98735F70, 16 bytes long.
 Data: < gs &#205;           > 08 67 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CD98735660, 16 bytes long.
 Data: <&#224;fs &#205;           > E0 66 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CD98736560, 16 bytes long.
 Data: <&#184;fs &#205;           > B8 66 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CD987364C0, 16 bytes long.
 Data: < fs &#205;           > 90 66 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CD98735F20, 16 bytes long.
 Data: <  s &#205;           > 10 05 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CD98730510, 40 bytes long.
 Data: < _s &#205;   `&#140;u &#205;   > 20 5F 73 98 CD 01 00 00 60 8C 75 98 CD 01 00 00 
{265} normal block at 0x000001CD987361A0, 16 bytes long.
 Data: <pfs &#205;           > 70 66 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CD98735890, 16 bytes long.
 Data: <Hfs &#205;           > 48 66 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CD9872F370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001CD98735A20, 16 bytes long.
 Data: < fs &#205;           > 20 66 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CD98736620, 992 bytes long.
 Data: < Zs &#205;   p&#243;r &#205;   > 20 5A 73 98 CD 01 00 00 70 F3 72 98 CD 01 00 00 
{97} normal block at 0x000001CD9872E890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001CD9872A9C0, 16 bytes long.
 Data: <&#160; s &#205;           > A0 04 73 98 CD 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001CD987304A0, 40 bytes long.
 Data: <&#192;&#169;r &#205;    &#232;r &#205;   > C0 A9 72 98 CD 01 00 00 90 E8 72 98 CD 01 00 00 
{74} normal block at 0x000001CD9872A6A0, 16 bytes long.
 Data: < &#234;ap&#247;           > 80 EA 61 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CD9872AEC0, 16 bytes long.
 Data: <@&#233;ap&#247;           > 40 E9 61 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CD9872B1E0, 16 bytes long.
 Data: <&#248;W^p&#247;           > F8 57 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CD9872B000, 16 bytes long.
 Data: <&#216;W^p&#247;           > D8 57 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CD9872AD80, 16 bytes long.
 Data: <P ^p&#247;           > 50 04 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CD9872A7E0, 16 bytes long.
 Data: <0 ^p&#247;           > 30 04 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CD9872A790, 16 bytes long.
 Data: <&#224; ^p&#247;           > E0 02 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CD9872AC90, 16 bytes long.
 Data: <  ^p&#247;           > 10 04 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CD9872A650, 16 bytes long.
 Data: <p ^p&#247;           > 70 04 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CD9872A8D0, 16 bytes long.
 Data: < &#192;\p&#247;           > 18 C0 5C 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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