Task 38611291

Name p38_A25_A08_r0_3-QUICO_ATM_OpenFF_p38-3-6-RND6225_1
Workunit 31564045
Created 15 Apr 2026, 18:07:58 UTC
Sent 15 Apr 2026, 18:08:04 UTC
Report deadline 20 Apr 2026, 18:08:04 UTC
Received 16 Apr 2026, 9:30:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651773
Run time 15 hours 19 min 33 sec
CPU time 14 hours 0 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 58,068.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.89 MB
Peak swap size 7.04 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:10:37 (56812): wrapper (7.9.26016): starting
20:10:37 (56812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
20:10:42 (56812): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:10:42 (56812): 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\15\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\15\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
11:28:16 (56812): C:/Windows/system32/cmd.exe exited; CPU time 50449.593750
11:28:16 (56812): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1176644477 bytes.
Dumping objects ->
{3835571} normal block at 0x00000119A82BA110, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835560} normal block at 0x00000119A82B9C40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x00000119A82B93F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835538} normal block at 0x00000119A82B9850, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x00000119A82BA0A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835496} normal block at 0x00000119A82C0FF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835485} normal block at 0x00000119A83225C0, 102 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) : {3835482} normal block at 0x00000119A673FDE0, 8 bytes long.
 Data: <  n&#166;    > 00 00 6E A6 19 01 00 00 
{3834704} normal block at 0x00000119A8322A90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x00000119A673F980, 8 bytes long.
 Data: <p&#228; &#168;    > 70 E4 20 A8 19 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000119A6732F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000119A6734260, 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 0x00000119A6749550, 16 bytes long.
 Data: <8 t&#166;            > 38 99 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000119A67492D0, 16 bytes long.
 Data: <  t&#166;            > 10 99 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000119A6746150, 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 0x00000119A6749280, 16 bytes long.
 Data: <&#232; t&#166;            > E8 98 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000119A6748830, 16 bytes long.
 Data: <&#192; t&#166;            > C0 98 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000119A67486A0, 16 bytes long.
 Data: <  t&#166;            > 98 98 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000119A6748EC0, 16 bytes long.
 Data: <p t&#166;            > 70 98 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000119A6747180, 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 0x00000119A6748CE0, 16 bytes long.
 Data: <&#168;&#209;r&#166;            > A8 D1 72 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000119A67463F0, 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 0x00000119A67493C0, 16 bytes long.
 Data: < &#209;r&#166;            > 80 D1 72 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000119A6748650, 16 bytes long.
 Data: <X&#209;r&#166;            > 58 D1 72 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000119A6749230, 16 bytes long.
 Data: <0&#209;r&#166;            > 30 D1 72 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000119A67489C0, 16 bytes long.
 Data: < &#209;r&#166;            > 08 D1 72 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000119A6748B50, 16 bytes long.
 Data: <&#224;&#208;r&#166;            > E0 D0 72 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000119A67495A0, 16 bytes long.
 Data: <&#184;&#208;r&#166;            > B8 D0 72 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000119A6746450, 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 0x00000119A6748790, 16 bytes long.
 Data: < &#208;r&#166;            > 90 D0 72 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000119A672D090, 320 bytes long.
 Data: < &#135;t&#166;    Pdt&#166;    > 90 87 74 A6 19 01 00 00 50 64 74 A6 19 01 00 00 
{280} normal block at 0x00000119A6748970, 16 bytes long.
 Data: <P t&#166;            > 50 98 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000119A6749370, 16 bytes long.
 Data: <( t&#166;            > 28 98 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000119A6746BD0, 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 0x00000119A67487E0, 16 bytes long.
 Data: <  t&#166;            > 00 98 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000119A6746AB0, 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 0x00000119A67491E0, 16 bytes long.
 Data: <H&#151;t&#166;            > 48 97 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000119A6749500, 16 bytes long.
 Data: < &#151;t&#166;            > 20 97 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000119A6748920, 16 bytes long.
 Data: <&#248;&#150;t&#166;            > F8 96 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000119A6749320, 16 bytes long.
 Data: <&#208;&#150;t&#166;            > D0 96 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000119A6749190, 16 bytes long.
 Data: <&#168;&#150;t&#166;            > A8 96 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000119A6748740, 16 bytes long.
 Data: < &#150;t&#166;            > 80 96 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000119A6749140, 16 bytes long.
 Data: < nt&#166;            > 00 6E 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000119A6746E00, 40 bytes long.
 Data: <@&#145;t&#166;    &#240; ,&#168;    > 40 91 74 A6 19 01 00 00 F0 0F 2C A8 19 01 00 00 
{266} normal block at 0x00000119A67486F0, 16 bytes long.
 Data: <`&#150;t&#166;            > 60 96 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000119A6749050, 16 bytes long.
 Data: <8&#150;t&#166;            > 38 96 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000119A6746A50, 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 0x00000119A6749000, 16 bytes long.
 Data: < &#150;t&#166;            > 10 96 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000119A6749610, 992 bytes long.
 Data: <  t&#166;    Pjt&#166;    > 00 90 74 A6 19 01 00 00 50 6A 74 A6 19 01 00 00 
{98} normal block at 0x00000119A67466F0, 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 0x00000119A6740600, 16 bytes long.
 Data: <&#192;ot&#166;            > C0 6F 74 A6 19 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000119A6746FC0, 40 bytes long.
 Data: <  t&#166;    &#240;ft&#166;    > 00 06 74 A6 19 01 00 00 F0 66 74 A6 19 01 00 00 
{75} normal block at 0x00000119A6740740, 16 bytes long.
 Data: < &#234;&#232;r&#246;           > 80 EA E8 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000119A673FA20, 16 bytes long.
 Data: <@&#233;&#232;r&#246;           > 40 E9 E8 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000119A6740560, 16 bytes long.
 Data: <&#248;W&#229;r&#246;           > F8 57 E5 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000119A673F9D0, 16 bytes long.
 Data: <&#216;W&#229;r&#246;           > D8 57 E5 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000119A6740420, 16 bytes long.
 Data: <P &#229;r&#246;           > 50 04 E5 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000119A673FD90, 16 bytes long.
 Data: <0 &#229;r&#246;           > 30 04 E5 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000119A673FCF0, 16 bytes long.
 Data: <&#224; &#229;r&#246;           > E0 02 E5 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000119A673FBB0, 16 bytes long.
 Data: <  &#229;r&#246;           > 10 04 E5 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000119A673FCA0, 16 bytes long.
 Data: <p &#229;r&#246;           > 70 04 E5 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000119A673FC50, 16 bytes long.
 Data: < &#192;&#227;r&#246;           > 18 C0 E3 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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