Task 38620133

Name p38_2_A11_A33_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND2500_3
Workunit 31567552
Created 19 Apr 2026, 5:47:16 UTC
Sent 19 Apr 2026, 5:47:18 UTC
Report deadline 24 Apr 2026, 5:47:18 UTC
Received 19 Apr 2026, 10:58:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 4 hours 21 min 20 sec
CPU time 4 hours 20 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 659.86 MB
Peak swap size 6.85 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:37:05 (16612): wrapper (7.9.26016): starting
01:37:05 (16612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A33_0.pdb
QB_A11_A33_0.xml
QB_A11_A33.inpcrd
QB_A11_A33_input.yaml
QB_A11_A33.pdb
QB_A11_A33.prmtop
QB_A11_A33_sys.xml
run.bat
run.sh
01:37:06 (16612): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:37:06 (16612): 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
05:57:45 (16612): C:/Windows/system32/cmd.exe exited; CPU time 15640.453125
05:57:45 (16612): 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: 301265229 bytes.
Dumping objects ->
{3835570} normal block at 0x0000016B0F680F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x0000016B0F681170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x0000016B0F680CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x0000016B0F681330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x0000016B0F6812C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x0000016B0DC22B00, 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) : {3835482} normal block at 0x0000016B0DC1D900, 8 bytes long.
 Data: <  &#243; k   > 00 00 F3 0D 6B 01 00 00 
{3833973} normal block at 0x0000016B0DC1CF00, 8 bytes long.
 Data: < a&#132; k   > 00 61 84 0F 6B 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000016B0DC138D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000016B0DC14580, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000016B0DC29720, 16 bytes long.
 Data: <&#200;&#163;&#194; k           > C8 A3 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000016B0DC294F0, 16 bytes long.
 Data: <&#160;&#163;&#194; k           > A0 A3 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000016B0DC25070, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000016B0DC29180, 16 bytes long.
 Data: <x&#163;&#194; k           > 78 A3 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000016B0DC294A0, 16 bytes long.
 Data: <P&#163;&#194; k           > 50 A3 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016B0DC29130, 16 bytes long.
 Data: <(&#163;&#194; k           > 28 A3 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016B0DC296D0, 16 bytes long.
 Data: < &#163;&#194; k           > 00 A3 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016B0DC22810, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000016B0DC29270, 16 bytes long.
 Data: <8#&#193; k           > 38 23 C1 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016B0DC254F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000016B0DC29BD0, 16 bytes long.
 Data: < #&#193; k           > 10 23 C1 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016B0DC29EA0, 16 bytes long.
 Data: <&#232;"&#193; k           > E8 22 C1 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016B0DC29360, 16 bytes long.
 Data: <&#192;"&#193; k           > C0 22 C1 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016B0DC29220, 16 bytes long.
 Data: < "&#193; k           > 98 22 C1 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016B0DC29E50, 16 bytes long.
 Data: <p"&#193; k           > 70 22 C1 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016B0DC29AE0, 16 bytes long.
 Data: <H"&#193; k           > 48 22 C1 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016B0DC256D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000016B0DC29A40, 16 bytes long.
 Data: < "&#193; k           > 20 22 C1 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016B0DC12220, 320 bytes long.
 Data: <@&#154;&#194; k   &#208;V&#194; k   > 40 9A C2 0D 6B 01 00 00 D0 56 C2 0D 6B 01 00 00 
{282} normal block at 0x0000016B0DC29DB0, 16 bytes long.
 Data: <&#224;&#162;&#194; k           > E0 A2 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016B0DC291D0, 16 bytes long.
 Data: <&#184;&#162;&#194; k           > B8 A2 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016B0DC25EB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000016B0DC29D60, 16 bytes long.
 Data: < &#162;&#194; k           > 90 A2 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016B0DC25670, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000016B0DC29F40, 16 bytes long.
 Data: <&#216;&#161;&#194; k           > D8 A1 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016B0DC290E0, 16 bytes long.
 Data: <&#176;&#161;&#194; k           > B0 A1 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016B0DC29770, 16 bytes long.
 Data: < &#161;&#194; k           > 88 A1 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016B0DC29E00, 16 bytes long.
 Data: <`&#161;&#194; k           > 60 A1 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016B0DC29630, 16 bytes long.
 Data: <8&#161;&#194; k           > 38 A1 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016B0DC295E0, 16 bytes long.
 Data: < &#161;&#194; k           > 10 A1 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016B0DC29C20, 16 bytes long.
 Data: <&#240;(&#194; k           > F0 28 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016B0DC228F0, 40 bytes long.
 Data: < &#156;&#194; k    +&#194; k   > 20 9C C2 0D 6B 01 00 00 00 2B C2 0D 6B 01 00 00 
{268} normal block at 0x0000016B0DC29310, 16 bytes long.
 Data: <&#240;&#160;&#194; k           > F0 A0 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016B0DC2A030, 16 bytes long.
 Data: <&#200;&#160;&#194; k           > C8 A0 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016B0DC25370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000016B0DC29450, 16 bytes long.
 Data: <&#160;&#160;&#194; k           > A0 A0 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016B0DC2A0A0, 992 bytes long.
 Data: <P&#148;&#194; k   pS&#194; k   > 50 94 C2 0D 6B 01 00 00 70 53 C2 0D 6B 01 00 00 
{100} normal block at 0x0000016B0DC252B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000016B0DC1DB30, 16 bytes long.
 Data: < %&#194; k           > 00 25 C2 0D 6B 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000016B0DC22500, 40 bytes long.
 Data: <0&#219;&#193; k   &#176;R&#194; k   > 30 DB C1 0D 6B 01 00 00 B0 52 C2 0D 6B 01 00 00 
{77} normal block at 0x0000016B0DC1D130, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000016B0DC1DAE0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000016B0DC1D450, 16 bytes long.
 Data: <&#248;W&#254; &#246;           > F8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000016B0DC1D2C0, 16 bytes long.
 Data: <&#216;W&#254; &#246;           > D8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000016B0DC1D720, 16 bytes long.
 Data: <P &#254; &#246;           > 50 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000016B0DC1D8B0, 16 bytes long.
 Data: <0 &#254; &#246;           > 30 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016B0DC1D360, 16 bytes long.
 Data: <&#224; &#254; &#246;           > E0 02 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016B0DC1DCC0, 16 bytes long.
 Data: <  &#254; &#246;           > 10 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016B0DC1D3B0, 16 bytes long.
 Data: <p &#254; &#246;           > 70 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016B0DC1D090, 16 bytes long.
 Data: < &#192;&#252; &#246;           > 18 C0 FC 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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