Task 38615546

Name p38_2_A26_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND9143_0
Workunit 31567845
Created 17 Apr 2026, 16:51:39 UTC
Sent 17 Apr 2026, 17:22:10 UTC
Report deadline 22 Apr 2026, 17:22:10 UTC
Received 19 Apr 2026, 13:09:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623084
Run time 12 hours 38 min 26 sec
CPU time 12 hours 5 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,508.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.80 MB
Peak swap size 12.77 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:30:53 (74120): wrapper (7.9.26016): starting
09:30:53 (74120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
09:30:55 (74120): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:30:55 (74120): 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
22:08:35 (74120): C:/Windows/system32/cmd.exe exited; CPU time 43530.484375
22:08:35 (74120): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 674425463 bytes.
Dumping objects ->
{3835580} normal block at 0x000001E3C863D730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x000001E3C863DC70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x000001E3C863D880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835547} normal block at 0x000001E3C66355C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001E3C6635550, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835505} normal block at 0x000001E3C8686880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x000001E3C869F020, 104 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) : {3835491} normal block at 0x000001E3C662DEC0, 8 bytes long.
 Data: <  Z&#198;    > 00 00 5A C6 E3 01 00 00 
{3834777} normal block at 0x000001E3C869F0D0, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834085} normal block at 0x000001E3C662E870, 8 bytes long.
 Data: < &#221;a&#198;    > 90 DD 61 C6 E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001E3C6620F00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001E3C6622660, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001E3C6636440, 16 bytes long.
 Data: <hsc&#198;            > 68 73 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001E3C6636D00, 16 bytes long.
 Data: <@sc&#198;            > 40 73 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001E3C66304B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001E3C6636CB0, 16 bytes long.
 Data: < sc&#198;            > 18 73 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E3C6636BC0, 16 bytes long.
 Data: < rc&#198;            > F0 72 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E3C6636A80, 16 bytes long.
 Data: <&#200;rc&#198;            > C8 72 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E3C6636A30, 16 bytes long.
 Data: < rc&#198;            > A0 72 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E3C66358D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001E3C6636DF0, 16 bytes long.
 Data: <  a&#198;            > 88 F8 61 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E3C66306F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001E3C6636170, 16 bytes long.
 Data: <` a&#198;            > 60 F8 61 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E3C6636FD0, 16 bytes long.
 Data: <8 a&#198;            > 38 F8 61 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E3C6636670, 16 bytes long.
 Data: <  a&#198;            > 10 F8 61 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E3C6636990, 16 bytes long.
 Data: <  a&#198;            > E8 F7 61 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E3C6636C10, 16 bytes long.
 Data: <&#192; a&#198;            > C0 F7 61 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E3C6636620, 16 bytes long.
 Data: <  a&#198;            > 98 F7 61 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E3C6630030, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001E3C6636DA0, 16 bytes long.
 Data: <p a&#198;            > 70 F7 61 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E3C661F770, 320 bytes long.
 Data: < mc&#198;    0 c&#198;    > A0 6D 63 C6 E3 01 00 00 30 00 63 C6 E3 01 00 00 
{283} normal block at 0x000001E3C6636080, 16 bytes long.
 Data: < rc&#198;            > 80 72 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E3C6636940, 16 bytes long.
 Data: <Xrc&#198;            > 58 72 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E3C66309F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001E3C66366C0, 16 bytes long.
 Data: <0rc&#198;            > 30 72 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E3C662FCD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001E3C6636AD0, 16 bytes long.
 Data: <xqc&#198;            > 78 71 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E3C66365D0, 16 bytes long.
 Data: <Pqc&#198;            > 50 71 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E3C6636850, 16 bytes long.
 Data: <(qc&#198;            > 28 71 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E3C66368F0, 16 bytes long.
 Data: < qc&#198;            > 00 71 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E3C6636B20, 16 bytes long.
 Data: <&#216;pc&#198;            > D8 70 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E3C66368A0, 16 bytes long.
 Data: <&#176;pc&#198;            > B0 70 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E3C6636260, 16 bytes long.
 Data: < [c&#198;            > 00 5B 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E3C6635B00, 40 bytes long.
 Data: <`bc&#198;     hh&#200;    > 60 62 63 C6 E3 01 00 00 80 68 68 C8 E3 01 00 00 
{269} normal block at 0x000001E3C6636C60, 16 bytes long.
 Data: < pc&#198;            > 90 70 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E3C66367B0, 16 bytes long.
 Data: <hpc&#198;            > 68 70 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E3C6630210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001E3C6636580, 16 bytes long.
 Data: <@pc&#198;            > 40 70 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E3C6637040, 992 bytes long.
 Data: < ec&#198;      c&#198;    > 80 65 63 C6 E3 01 00 00 10 02 63 C6 E3 01 00 00 
{101} normal block at 0x000001E3C6630510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001E3C662E780, 16 bytes long.
 Data: <0Vc&#198;            > 30 56 63 C6 E3 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001E3C6635630, 40 bytes long.
 Data: <  b&#198;      c&#198;    > 80 E7 62 C6 E3 01 00 00 10 05 63 C6 E3 01 00 00 
{76} normal block at 0x000001E3C662E730, 16 bytes long.
 Data: <  v             > 80 EA 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001E3C662E230, 16 bytes long.
 Data: <@ v             > 40 E9 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001E3C662E370, 16 bytes long.
 Data: < Ws             > F8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E3C662DD80, 16 bytes long.
 Data: <&#216;Ws             > D8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E3C662E190, 16 bytes long.
 Data: <P s             > 50 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E3C662E0F0, 16 bytes long.
 Data: <0 s             > 30 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E3C662E140, 16 bytes long.
 Data: <  s             > E0 02 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E3C662D970, 16 bytes long.
 Data: <  s             > 10 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E3C662DA10, 16 bytes long.
 Data: <p s             > 70 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E3C662DBF0, 16 bytes long.
 Data: < &#192;q             > 18 C0 71 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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