Task 38619686

Name p38_2_A18_A08_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND4917_1
Workunit 31570530
Created 19 Apr 2026, 0:38:07 UTC
Sent 19 Apr 2026, 0:38:09 UTC
Report deadline 24 Apr 2026, 0:38:09 UTC
Received 19 Apr 2026, 8:18:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 7 hours 39 min 24 sec
CPU time 6 hours 54 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.72 MB
Peak swap size 13.04 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:39:37 (21724): wrapper (7.9.26016): starting
17:39:37 (21724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
17:39:39 (21724): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:39:39 (21724): 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\2\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\2\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
01:17:42 (21724): C:/Windows/system32/cmd.exe exited; CPU time 24860.578125
01:17:42 (21724): 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: 363072081 bytes.
Dumping objects ->
{3835316} normal block at 0x0000019C49007940, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x0000019C490078D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x0000019C49007710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x0000019C490076A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000019C49007A20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x0000019C4AD5B710, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000019C4AD708A0, 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) : {3835227} normal block at 0x0000019C48FFFE20, 8 bytes long.
 Data: <  &#231;J&#156;   > 00 00 E7 4A 9C 01 00 00 
{3834576} normal block at 0x0000019C4AD71500, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000019C49000550, 8 bytes long.
 Data: <&#192;b&#219;J&#156;   > C0 62 DB 4A 9C 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000019C48FF39A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019C48FF12C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000019C49008000, 16 bytes long.
 Data: < &#142; I&#156;           > 88 8E 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019C490080A0, 16 bytes long.
 Data: <`&#142; I&#156;           > 60 8E 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019C490041D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000019C490088C0, 16 bytes long.
 Data: <8&#142; I&#156;           > 38 8E 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019C49008050, 16 bytes long.
 Data: < &#142; I&#156;           > 10 8E 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019C49007FB0, 16 bytes long.
 Data: <&#232;  I&#156;           > E8 8D 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019C49007F60, 16 bytes long.
 Data: <&#192;  I&#156;           > C0 8D 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019C49007390, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000019C49008640, 16 bytes long.
 Data: <&#248; &#255;H&#156;           > F8 1E FF 48 9C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019C49003AB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000019C49007E70, 16 bytes long.
 Data: <&#208; &#255;H&#156;           > D0 1E FF 48 9C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019C49007BF0, 16 bytes long.
 Data: <&#168; &#255;H&#156;           > A8 1E FF 48 9C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019C49007E20, 16 bytes long.
 Data: <  &#255;H&#156;           > 80 1E FF 48 9C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019C49007DD0, 16 bytes long.
 Data: <X &#255;H&#156;           > 58 1E FF 48 9C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019C490085A0, 16 bytes long.
 Data: <0 &#255;H&#156;           > 30 1E FF 48 9C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019C49008870, 16 bytes long.
 Data: <  &#255;H&#156;           > 08 1E FF 48 9C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019C490039F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000019C49008500, 16 bytes long.
 Data: <&#224; &#255;H&#156;           > E0 1D FF 48 9C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019C48FF1DE0, 320 bytes long.
 Data: < &#133; I&#156;   &#240;9 I&#156;   > 00 85 00 49 9C 01 00 00 F0 39 00 49 9C 01 00 00 
{275} normal block at 0x0000019C49007BA0, 16 bytes long.
 Data: <&#160;  I&#156;           > A0 8D 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019C49007D80, 16 bytes long.
 Data: <x  I&#156;           > 78 8D 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019C49004110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000019C49007EC0, 16 bytes long.
 Data: <P  I&#156;           > 50 8D 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019C49004410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000019C49008190, 16 bytes long.
 Data: < &#140; I&#156;           > 98 8C 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019C49007D30, 16 bytes long.
 Data: <p&#140; I&#156;           > 70 8C 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019C49008140, 16 bytes long.
 Data: <H&#140; I&#156;           > 48 8C 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019C49007F10, 16 bytes long.
 Data: < &#140; I&#156;           > 20 8C 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019C490084B0, 16 bytes long.
 Data: <&#248;&#139; I&#156;           > F8 8B 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019C49008460, 16 bytes long.
 Data: <&#208;&#139; I&#156;           > D0 8B 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019C49008AA0, 16 bytes long.
 Data: <pt I&#156;           > 70 74 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019C49007470, 40 bytes long.
 Data: <&#160;&#138; I&#156;    &#183;&#213;J&#156;   > A0 8A 00 49 9C 01 00 00 10 B7 D5 4A 9C 01 00 00 
{261} normal block at 0x0000019C49008A50, 16 bytes long.
 Data: <&#176;&#139; I&#156;           > B0 8B 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019C49008410, 16 bytes long.
 Data: < &#139; I&#156;           > 88 8B 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019C49003CF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000019C49008A00, 16 bytes long.
 Data: <`&#139; I&#156;           > 60 8B 00 49 9C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019C49008B60, 992 bytes long.
 Data: < &#138; I&#156;   &#240;< I&#156;   > 00 8A 00 49 9C 01 00 00 F0 3C 00 49 9C 01 00 00 
{93} normal block at 0x0000019C49003990, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000019C49000500, 16 bytes long.
 Data: <&#160; &#255;H&#156;           > A0 02 FF 48 9C 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000019C48FF02A0, 40 bytes long.
 Data: <   I&#156;    9 I&#156;   > 00 05 00 49 9C 01 00 00 90 39 00 49 9C 01 00 00 
{70} normal block at 0x0000019C49000640, 16 bytes long.
 Data: < &#234;&#147;&#199;&#246;           > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019C490004B0, 16 bytes long.
 Data: <@&#233;&#147;&#199;&#246;           > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019C48FFFAB0, 16 bytes long.
 Data: <&#248;W &#199;&#246;           > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019C48FFF9C0, 16 bytes long.
 Data: <&#216;W &#199;&#246;           > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019C49000460, 16 bytes long.
 Data: <P  &#199;&#246;           > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019C49000690, 16 bytes long.
 Data: <0  &#199;&#246;           > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019C48FFFD80, 16 bytes long.
 Data: <&#224;  &#199;&#246;           > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019C48FFF970, 16 bytes long.
 Data: <   &#199;&#246;           > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019C48FFFBA0, 16 bytes long.
 Data: <p  &#199;&#246;           > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019C49000320, 16 bytes long.
 Data: < &#192;&#142;&#199;&#246;           > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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