Task 38622021

Name p38_2_A32_A26_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND9467_0
Workunit 31572848
Created 20 Apr 2026, 13:00:10 UTC
Sent 20 Apr 2026, 13:00:15 UTC
Report deadline 25 Apr 2026, 13:00:15 UTC
Received 20 Apr 2026, 16:59:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 3 hours 42 min 49 sec
CPU time 3 hours 42 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.18 MB
Peak swap size 6.92 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:16:12 (83004): wrapper (7.9.26016): starting
06:16:12 (83004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A26_0.pdb
QB_A32_A26_0.xml
QB_A32_A26.inpcrd
QB_A32_A26_input.yaml
QB_A32_A26.pdb
QB_A32_A26.prmtop
QB_A32_A26_sys.xml
run.bat
run.sh
06:16:13 (83004): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:16:13 (83004): 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
09:58:19 (83004): C:/Windows/system32/cmd.exe exited; CPU time 13362.140625
09:58:19 (83004): 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: 349944453 bytes.
Dumping objects ->
{3835628} normal block at 0x000002206A199E90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x00000220684B6900, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x00000220684B6890, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x00000220684B67B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x00000220684B6740, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x000002206A1AB810, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000002206A1C09A0, 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) : {3835539} normal block at 0x00000220684AE8F0, 8 bytes long.
 Data: <  Eh    > 00 00 45 68 20 02 00 00 
{3834728} normal block at 0x000002206A1C0420, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x00000220684AE850, 8 bytes long.
 Data: <&#176;^#j    > B0 5E 23 6A 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000220684A0C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000220684A31D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000220684B7780, 16 bytes long.
 Data: <( Kh            > 28 7F 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000220684B73C0, 16 bytes long.
 Data: <  Kh            > 00 7F 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000220684B0AA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000220684B75A0, 16 bytes long.
 Data: <&#216;~Kh            > D8 7E 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000220684B7960, 16 bytes long.
 Data: <&#176;~Kh            > B0 7E 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000220684B7370, 16 bytes long.
 Data: < ~Kh            > 88 7E 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000220684B7000, 16 bytes long.
 Data: <`~Kh            > 60 7E 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000220684B6820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000220684B7730, 16 bytes long.
 Data: <&#216;jKh            > D8 6A 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000220684B0A40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000220684B6CE0, 16 bytes long.
 Data: <&#176;jKh            > B0 6A 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000220684B6C90, 16 bytes long.
 Data: < jKh            > 88 6A 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000220684B6C40, 16 bytes long.
 Data: <`jKh            > 60 6A 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000220684B71E0, 16 bytes long.
 Data: <8jKh            > 38 6A 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000220684B7230, 16 bytes long.
 Data: < jKh            > 10 6A 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000220684B7B90, 16 bytes long.
 Data: <&#232;iKh            > E8 69 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000220684B0EC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000220684B7A00, 16 bytes long.
 Data: <&#192;iKh            > C0 69 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000220684B69C0, 320 bytes long.
 Data: < zKh    &#192; Kh    > 00 7A 4B 68 20 02 00 00 C0 0E 4B 68 20 02 00 00 
{279} normal block at 0x00000220684B76E0, 16 bytes long.
 Data: <@~Kh            > 40 7E 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000220684B6E20, 16 bytes long.
 Data: < ~Kh            > 18 7E 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000220684B0E60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000220684B7B40, 16 bytes long.
 Data: <&#240;}Kh            > F0 7D 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000220684B05C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000220684B6E70, 16 bytes long.
 Data: <8}Kh            > 38 7D 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000220684B7550, 16 bytes long.
 Data: < }Kh            > 10 7D 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000220684B7910, 16 bytes long.
 Data: <&#232;|Kh            > E8 7C 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000220684B6F10, 16 bytes long.
 Data: <&#192;|Kh            > C0 7C 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000220684B7A50, 16 bytes long.
 Data: < |Kh            > 98 7C 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000220684B6EC0, 16 bytes long.
 Data: <p|Kh            > 70 7C 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000220684B7320, 16 bytes long.
 Data: <0dKh            > 30 64 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000220684B6430, 40 bytes long.
 Data: < sKh     &#184; j    > 20 73 4B 68 20 02 00 00 10 B8 1A 6A 20 02 00 00 
{265} normal block at 0x00000220684B7500, 16 bytes long.
 Data: <P|Kh            > 50 7C 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000220684B77D0, 16 bytes long.
 Data: <(|Kh            > 28 7C 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000220684B0560, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000220684B7AF0, 16 bytes long.
 Data: < |Kh            > 00 7C 4B 68 20 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000220684B7C00, 992 bytes long.
 Data: <&#240;zKh    ` Kh    > F0 7A 4B 68 20 02 00 00 60 05 4B 68 20 02 00 00 
{97} normal block at 0x00000220684B0D40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000220684AE300, 16 bytes long.
 Data: <&#192;"Jh            > C0 22 4A 68 20 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000220684A22C0, 40 bytes long.
 Data: < &#227;Jh    @ Kh    > 00 E3 4A 68 20 02 00 00 40 0D 4B 68 20 02 00 00 
{74} normal block at 0x00000220684AE2B0, 16 bytes long.
 Data: < &#234;@&#156;&#246;           > 80 EA 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000220684AE760, 16 bytes long.
 Data: <@&#233;@&#156;&#246;           > 40 E9 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000220684AEC60, 16 bytes long.
 Data: <&#248;W=&#156;&#246;           > F8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000220684AEE40, 16 bytes long.
 Data: <&#216;W=&#156;&#246;           > D8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000220684AE170, 16 bytes long.
 Data: <P =&#156;&#246;           > 50 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000220684AE5D0, 16 bytes long.
 Data: <0 =&#156;&#246;           > 30 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000220684AE8A0, 16 bytes long.
 Data: <&#224; =&#156;&#246;           > E0 02 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000220684AEC10, 16 bytes long.
 Data: <  =&#156;&#246;           > 10 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000220684AEA30, 16 bytes long.
 Data: <p =&#156;&#246;           > 70 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000220684AEDF0, 16 bytes long.
 Data: < &#192;;&#156;&#246;           > 18 C0 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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