Task 38615402

Name p38_2_A16_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND3972_0
Workunit 31567703
Created 17 Apr 2026, 16:49:38 UTC
Sent 17 Apr 2026, 17:21:41 UTC
Report deadline 22 Apr 2026, 17:21:41 UTC
Received 20 Apr 2026, 9:18:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608298
Run time 6 hours 12 min 14 sec
CPU time 6 hours 12 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 713.34 MB
Peak swap size 9.91 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.10</core_client_version>
<![CDATA[
<stderr_txt>
23:27:14 (5208): wrapper (7.9.26016): starting
23:27:14 (5208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
23:27:19 (5208): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:27:19 (5208): 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\1\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\1\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
05:31:09 (5208): C:/Windows/system32/cmd.exe exited; CPU time 22333.984375
05:31:09 (5208): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 362230045 bytes.
Dumping objects ->
{3835577} normal block at 0x00000185C8A209E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x00000185C8A20430, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x00000185C6BB7B00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835544} normal block at 0x00000185C6BB7860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x00000185C6BB77F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835502} normal block at 0x00000185C8A69F30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x00000185C6BA4EE0, 255 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) : {3835488} normal block at 0x00000185C6BADE00, 8 bytes long.
 Data: <   &#199;&#133;   > 00 00 07 C7 85 01 00 00 
{3834704} normal block at 0x00000185C6BA4760, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000185C6BAE1C0, 8 bytes long.
 Data: <&#128;&#229;&#151;&#200;&#133;   > 80 E5 97 C8 85 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000185C6BA5020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000185C6BA54F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000185C6BB9F70, 16 bytes long.
 Data: <&#168;&#163;&#187;&#198;&#133;           > A8 A3 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000185C6BB9ED0, 16 bytes long.
 Data: <&#128;&#163;&#187;&#198;&#133;           > 80 A3 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000185C6BB2D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000185C6BB9110, 16 bytes long.
 Data: <X&#163;&#187;&#198;&#133;           > 58 A3 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000185C6BB9700, 16 bytes long.
 Data: <0&#163;&#187;&#198;&#133;           > 30 A3 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000185C6BB9E80, 16 bytes long.
 Data: < &#163;&#187;&#198;&#133;           > 08 A3 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000185C6BB9610, 16 bytes long.
 Data: <&#224;&#162;&#187;&#198;&#133;           > E0 A2 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000185C6BB7940, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000185C6BB9930, 16 bytes long.
 Data: <&#232;6&#186;&#198;&#133;           > E8 36 BA C6 85 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000185C6BB3160, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000185C6BB98E0, 16 bytes long.
 Data: <&#192;6&#186;&#198;&#133;           > C0 36 BA C6 85 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000185C6BB9890, 16 bytes long.
 Data: < 6&#186;&#198;&#133;           > 98 36 BA C6 85 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000185C6BB9570, 16 bytes long.
 Data: <p6&#186;&#198;&#133;           > 70 36 BA C6 85 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000185C6BB9D90, 16 bytes long.
 Data: <H6&#186;&#198;&#133;           > 48 36 BA C6 85 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000185C6BB9DE0, 16 bytes long.
 Data: < 6&#186;&#198;&#133;           > 20 36 BA C6 85 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000185C6BBA010, 16 bytes long.
 Data: <&#248;5&#186;&#198;&#133;           > F8 35 BA C6 85 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000185C6BB3640, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000185C6BB9840, 16 bytes long.
 Data: <&#208;5&#186;&#198;&#133;           > D0 35 BA C6 85 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000185C6BA35D0, 320 bytes long.
 Data: <@ &#187;&#198;&#133;   @6&#187;&#198;&#133;   > 40 98 BB C6 85 01 00 00 40 36 BB C6 85 01 00 00 
{269} normal block at 0x00000185C6BB9200, 16 bytes long.
 Data: <&#192;&#162;&#187;&#198;&#133;           > C0 A2 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000185C6BB9CF0, 16 bytes long.
 Data: < &#162;&#187;&#198;&#133;           > 98 A2 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000185C6BB2FE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000185C6BB96B0, 16 bytes long.
 Data: <p&#162;&#187;&#198;&#133;           > 70 A2 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000185C6BB2F80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000185C6BB9390, 16 bytes long.
 Data: <&#184;&#161;&#187;&#198;&#133;           > B8 A1 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000185C6BB9F20, 16 bytes long.
 Data: <&#144;&#161;&#187;&#198;&#133;           > 90 A1 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000185C6BB99D0, 16 bytes long.
 Data: <h&#161;&#187;&#198;&#133;           > 68 A1 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000185C6BB92F0, 16 bytes long.
 Data: <@&#161;&#187;&#198;&#133;           > 40 A1 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000185C6BB9D40, 16 bytes long.
 Data: < &#161;&#187;&#198;&#133;           > 18 A1 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000185C6BB9C00, 16 bytes long.
 Data: <&#240;&#160;&#187;&#198;&#133;           > F0 A0 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000185C6BB93E0, 16 bytes long.
 Data: <&#160;v&#187;&#198;&#133;           > A0 76 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000185C6BB76A0, 40 bytes long.
 Data: <&#224;&#147;&#187;&#198;&#133;   0&#159;&#166;&#200;&#133;   > E0 93 BB C6 85 01 00 00 30 9F A6 C8 85 01 00 00 
{255} normal block at 0x00000185C6BB9C50, 16 bytes long.
 Data: <&#208;&#160;&#187;&#198;&#133;           > D0 A0 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000185C6BB91B0, 16 bytes long.
 Data: <&#168;&#160;&#187;&#198;&#133;           > A8 A0 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000185C6BB2BC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000185C6BB92A0, 16 bytes long.
 Data: <&#128;&#160;&#187;&#198;&#133;           > 80 A0 BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000185C6BBA080, 992 bytes long.
 Data: <&#160;&#146;&#187;&#198;&#133;   &#192;+&#187;&#198;&#133;   > A0 92 BB C6 85 01 00 00 C0 2B BB C6 85 01 00 00 
{87} normal block at 0x00000185C6BB2DA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000185C6BAE6C0, 16 bytes long.
 Data: <p{&#187;&#198;&#133;           > 70 7B BB C6 85 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000185C6BB7B70, 40 bytes long.
 Data: <&#192;&#230;&#186;&#198;&#133;   &#160;-&#187;&#198;&#133;   > C0 E6 BA C6 85 01 00 00 A0 2D BB C6 85 01 00 00 
{64} normal block at 0x00000185C6BAE0D0, 16 bytes long.
 Data: <&#128;&#234;+&#162;&#246;           > 80 EA 2B A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000185C6BADB80, 16 bytes long.
 Data: <@&#233;+&#162;&#246;           > 40 E9 2B A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000185C6BADA90, 16 bytes long.
 Data: <&#248;W(&#162;&#246;           > F8 57 28 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000185C6BAE760, 16 bytes long.
 Data: <&#216;W(&#162;&#246;           > D8 57 28 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000185C6BAD9F0, 16 bytes long.
 Data: <P (&#162;&#246;           > 50 04 28 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000185C6BADD10, 16 bytes long.
 Data: <0 (&#162;&#246;           > 30 04 28 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000185C6BADCC0, 16 bytes long.
 Data: <&#224; (&#162;&#246;           > E0 02 28 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000185C6BAE080, 16 bytes long.
 Data: <  (&#162;&#246;           > 10 04 28 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000185C6BAE670, 16 bytes long.
 Data: <p (&#162;&#246;           > 70 04 28 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000185C6BADF90, 16 bytes long.
 Data: < &#192;&&#162;&#246;           > 18 C0 26 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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