Task 38621957

Name p38_2_A22_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND2954_0
Workunit 31572791
Created 20 Apr 2026, 12:30:55 UTC
Sent 20 Apr 2026, 12:31:02 UTC
Report deadline 25 Apr 2026, 12:31:02 UTC
Received 20 Apr 2026, 16:43:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 2 hours 34 min 28 sec
CPU time 2 hours 34 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 28,392.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 687.64 MB
Peak swap size 13.06 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:11:30 (128640): wrapper (7.9.26016): starting
09:11:30 (128640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A08_0.pdb
QB_A22_A08_0.xml
QB_A22_A08.inpcrd
QB_A22_A08_input.yaml
QB_A22_A08.pdb
QB_A22_A08.prmtop
QB_A22_A08_sys.xml
run.bat
run.sh
09:11:32 (128640): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:11:32 (128640): 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
11:43:01 (128640): C:/Windows/system32/cmd.exe exited; CPU time 9268.140625
11:43:01 (128640): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 203195859 bytes.
Dumping objects ->
{3835311} normal block at 0x000001E3505561D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000001E350556240, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001E350555EC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x000001E350556780, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001E350556160, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x000001E3522B1B00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001E352312AC0, 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) : {3835222} normal block at 0x000001E35054F5A0, 8 bytes long.
 Data: <  &#187;P&#227;   > 00 00 BB 50 E3 01 00 00 
{3834575} normal block at 0x000001E352312800, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001E35054F4B0, 8 bytes long.
 Data: <p&#233;bP&#227;   > 70 E9 62 50 E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E350541200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E350542560, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E350559E70, 16 bytes long.
 Data: <&#216;&#166;UP&#227;           > D8 A6 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E35055A140, 16 bytes long.
 Data: <&#176;&#166;UP&#227;           > B0 A6 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E350552090, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E350559D30, 16 bytes long.
 Data: < &#166;UP&#227;           > 88 A6 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E35055A0A0, 16 bytes long.
 Data: <`&#166;UP&#227;           > 60 A6 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E35055A050, 16 bytes long.
 Data: <8&#166;UP&#227;           > 38 A6 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E35055A000, 16 bytes long.
 Data: < &#166;UP&#227;           > 10 A6 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E350555B40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E350559CE0, 16 bytes long.
 Data: <  UP&#227;           > 98 7F 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E350551E50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E3505593D0, 16 bytes long.
 Data: <p UP&#227;           > 70 7F 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E350559C90, 16 bytes long.
 Data: <H UP&#227;           > 48 7F 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E35055A0F0, 16 bytes long.
 Data: <  UP&#227;           > 20 7F 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E350559C40, 16 bytes long.
 Data: <&#248;~UP&#227;           > F8 7E 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E350559BF0, 16 bytes long.
 Data: <&#208;~UP&#227;           > D0 7E 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E350559BA0, 16 bytes long.
 Data: <&#168;~UP&#227;           > A8 7E 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E3505515B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E350559B50, 16 bytes long.
 Data: < ~UP&#227;           > 80 7E 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E350557E80, 320 bytes long.
 Data: <P&#155;UP&#227;   &#176; UP&#227;   > 50 9B 55 50 E3 01 00 00 B0 15 55 50 E3 01 00 00 
{276} normal block at 0x000001E350559920, 16 bytes long.
 Data: <&#240;&#165;UP&#227;           > F0 A5 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E350559740, 16 bytes long.
 Data: <&#200;&#165;UP&#227;           > C8 A5 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E350551550, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E350559830, 16 bytes long.
 Data: <&#160;&#165;UP&#227;           > A0 A5 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E350551D90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E3505598D0, 16 bytes long.
 Data: <&#232;&#164;UP&#227;           > E8 A4 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E350559B00, 16 bytes long.
 Data: <&#192;&#164;UP&#227;           > C0 A4 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E350559FB0, 16 bytes long.
 Data: < &#164;UP&#227;           > 98 A4 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E350559F60, 16 bytes long.
 Data: <p&#164;UP&#227;           > 70 A4 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E350559F10, 16 bytes long.
 Data: <H&#164;UP&#227;           > 48 A4 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E350559AB0, 16 bytes long.
 Data: < &#164;UP&#227;           > 20 A4 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E3505597E0, 16 bytes long.
 Data: < UUP&#227;           > 90 55 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E350555590, 40 bytes long.
 Data: <&#224;&#151;UP&#227;     +R&#227;   > E0 97 55 50 E3 01 00 00 00 1B 2B 52 E3 01 00 00 
{262} normal block at 0x000001E350559970, 16 bytes long.
 Data: < &#164;UP&#227;           > 00 A4 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E350559560, 16 bytes long.
 Data: <&#216;&#163;UP&#227;           > D8 A3 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E350551AF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E350559650, 16 bytes long.
 Data: <&#176;&#163;UP&#227;           > B0 A3 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E35055A3B0, 992 bytes long.
 Data: <P&#150;UP&#227;   &#240; UP&#227;   > 50 96 55 50 E3 01 00 00 F0 1A 55 50 E3 01 00 00 
{94} normal block at 0x000001E3505517F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E35054ED80, 16 bytes long.
 Data: <`ZUP&#227;           > 60 5A 55 50 E3 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E350555A60, 40 bytes long.
 Data: < &#237;TP&#227;   &#240; UP&#227;   > 80 ED 54 50 E3 01 00 00 F0 17 55 50 E3 01 00 00 
{71} normal block at 0x000001E35054F320, 16 bytes long.
 Data: < &#234;&#145; &#246;           > 80 EA 91 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E35054FA00, 16 bytes long.
 Data: <@&#233;&#145; &#246;           > 40 E9 91 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E35054F0A0, 16 bytes long.
 Data: <&#248;W&#142; &#246;           > F8 57 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E35054F190, 16 bytes long.
 Data: <&#216;W&#142; &#246;           > D8 57 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E35054F550, 16 bytes long.
 Data: <P &#142; &#246;           > 50 04 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E35054EF60, 16 bytes long.
 Data: <0 &#142; &#246;           > 30 04 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E35054F410, 16 bytes long.
 Data: <&#224; &#142; &#246;           > E0 02 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E35054F460, 16 bytes long.
 Data: <  &#142; &#246;           > 10 04 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E35054EE70, 16 bytes long.
 Data: <p &#142; &#246;           > 70 04 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E35054F730, 16 bytes long.
 Data: < &#192;&#140; &#246;           > 18 C0 8C 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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