Task 38619932

Name p38_2_A14_A01_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND4846_0
Workunit 31571223
Created 19 Apr 2026, 3:19:40 UTC
Sent 19 Apr 2026, 3:19:47 UTC
Report deadline 24 Apr 2026, 3:19:47 UTC
Received 20 Apr 2026, 11:10:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602704
Run time 12 hours 12 min 10 sec
CPU time 12 hours 12 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,992.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 625.16 MB
Peak swap size 5.18 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:20:50 (21016): wrapper (7.9.26016): starting
05:20:50 (21016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A01_0.pdb
QB_A14_A01_0.xml
QB_A14_A01.inpcrd
QB_A14_A01_input.yaml
QB_A14_A01.pdb
QB_A14_A01.prmtop
QB_A14_A01_sys.xml
run.bat
run.sh
05:20:51 (21016): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:20:51 (21016): 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\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 'D:\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
17:29:33 (21016): C:/Windows/system32/cmd.exe exited; CPU time 43930.734375
17:29:33 (21016): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 595807219 bytes.
Dumping objects ->
{3835233} normal block at 0x00000220506B6560, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835222} normal block at 0x00000220524B0D70, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835211} normal block at 0x00000220524B0950, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835200} normal block at 0x00000220524B1430, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835189} normal block at 0x00000220524B1BB0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835158} normal block at 0x00000220506B6410, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835147} normal block at 0x000002205247F9E0, 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) : {3835144} normal block at 0x00000220506AF470, 8 bytes long.
 Data: <  &#182;P    > 00 00 B6 50 20 02 00 00 
{3834540} normal block at 0x0000022052480640, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000220506AF330, 8 bytes long.
 Data: <&#208;JOR    > D0 4A 4F 52 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000220506A2170, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000220506A3D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000220506B7080, 16 bytes long.
 Data: <  kP            > 08 7F 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000220506B72B0, 16 bytes long.
 Data: <&#224;~kP            > E0 7E 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000220506B2890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000220506B73F0, 16 bytes long.
 Data: <&#184;~kP            > B8 7E 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000220506B7030, 16 bytes long.
 Data: < ~kP            > 90 7E 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000220506B7AD0, 16 bytes long.
 Data: <h~kP            > 68 7E 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000220506B75D0, 16 bytes long.
 Data: <@~kP            > 40 7E 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000220506B6790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000220506B6FE0, 16 bytes long.
 Data: <X jP            > 58 0B 6A 50 20 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000220506B2470, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000220506B6F90, 16 bytes long.
 Data: <0 jP            > 30 0B 6A 50 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000220506B7490, 16 bytes long.
 Data: <  jP            > 08 0B 6A 50 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000220506B78A0, 16 bytes long.
 Data: <&#224; jP            > E0 0A 6A 50 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000220506B6F40, 16 bytes long.
 Data: <&#184; jP            > B8 0A 6A 50 20 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000220506B6EF0, 16 bytes long.
 Data: <  jP            > 90 0A 6A 50 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000220506B6C20, 16 bytes long.
 Data: <h jP            > 68 0A 6A 50 20 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000220506B27D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000220506B6EA0, 16 bytes long.
 Data: <@ jP            > 40 0A 6A 50 20 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000220506A0A40, 320 bytes long.
 Data: <&#160;nkP    &#208;'kP    > A0 6E 6B 50 20 02 00 00 D0 27 6B 50 20 02 00 00 
{274} normal block at 0x00000220506B6E50, 16 bytes long.
 Data: < ~kP            > 20 7E 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000220506B70D0, 16 bytes long.
 Data: <&#248;}kP            > F8 7D 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000220506B2A70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000220506B7B70, 16 bytes long.
 Data: <&#208;}kP            > D0 7D 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000220506B2650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000220506B6E00, 16 bytes long.
 Data: < }kP            > 18 7D 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000220506B6DB0, 16 bytes long.
 Data: <&#240;|kP            > F0 7C 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000220506B7990, 16 bytes long.
 Data: <&#200;|kP            > C8 7C 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000220506B6D10, 16 bytes long.
 Data: <&#160;|kP            > A0 7C 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000220506B6C70, 16 bytes long.
 Data: <x|kP            > 78 7C 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000220506B6D60, 16 bytes long.
 Data: <P|kP            > 50 7C 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000220506B78F0, 16 bytes long.
 Data: < hkP            > 00 68 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000220506B6800, 40 bytes long.
 Data: <&#240;xkP     dkP    > F0 78 6B 50 20 02 00 00 10 64 6B 50 20 02 00 00 
{260} normal block at 0x00000220506B77B0, 16 bytes long.
 Data: <0|kP            > 30 7C 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000220506B7620, 16 bytes long.
 Data: < |kP            > 08 7C 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000220506B29B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000220506B6CC0, 16 bytes long.
 Data: <&#224;{kP            > E0 7B 6B 50 20 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000220506B7BE0, 992 bytes long.
 Data: <&#192;lkP    &#176;)kP    > C0 6C 6B 50 20 02 00 00 B0 29 6B 50 20 02 00 00 
{92} normal block at 0x00000220506B3190, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000220506AEAC0, 16 bytes long.
 Data: <@&#193;iP            > 40 C1 69 50 20 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002205069C140, 40 bytes long.
 Data: <&#192;&#234;jP     1kP    > C0 EA 6A 50 20 02 00 00 90 31 6B 50 20 02 00 00 
{69} normal block at 0x00000220506AEB10, 16 bytes long.
 Data: < &#234;[&#154;&#247;           > 80 EA 5B 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000220506AEFC0, 16 bytes long.
 Data: <@&#233;[&#154;&#247;           > 40 E9 5B 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000220506AF6A0, 16 bytes long.
 Data: <&#248;WX&#154;&#247;           > F8 57 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000220506AF4C0, 16 bytes long.
 Data: <&#216;WX&#154;&#247;           > D8 57 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000220506AF740, 16 bytes long.
 Data: <P X&#154;&#247;           > 50 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000220506AF0B0, 16 bytes long.
 Data: <0 X&#154;&#247;           > 30 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000220506AEB60, 16 bytes long.
 Data: <&#224; X&#154;&#247;           > E0 02 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000220506AED90, 16 bytes long.
 Data: <  X&#154;&#247;           > 10 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000220506AF060, 16 bytes long.
 Data: <p X&#154;&#247;           > 70 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000220506AEE80, 16 bytes long.
 Data: < &#192;V&#154;&#247;           > 18 C0 56 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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