Task 38608769

Name hif2a_A28_A22_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND0357_1
Workunit 31561977
Created 14 Apr 2026, 18:22:24 UTC
Sent 14 Apr 2026, 18:22:35 UTC
Report deadline 19 Apr 2026, 18:22:35 UTC
Received 15 Apr 2026, 13:50:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650743
Run time 7 hours 13 min 49 sec
CPU time 7 hours 13 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,860.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.38 MB
Peak swap size 12.59 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:23:06 (39364): wrapper (7.9.26016): starting
23:23:06 (39364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A22_0.pdb
QB_A28_A22_0.xml
QB_A28_A22.inpcrd
QB_A28_A22_input.yaml
QB_A28_A22.pdb
QB_A28_A22.prmtop
QB_A28_A22_sys.xml
run.bat
run.sh
23:23:07 (39364): Library/usr/bin/tar.exe exited; CPU time 0.031250
23:23:07 (39364): 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
06:32:51 (39364): C:/Windows/system32/cmd.exe exited; CPU time 26029.562500
06:32:51 (39364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 686863885 bytes.
Dumping objects ->
{3835609} normal block at 0x000001C141367320, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835598} normal block at 0x000001C1413672B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835587} normal block at 0x000001C141366EC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835576} normal block at 0x000001C141367390, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000001C141366E50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835534} normal block at 0x000001C143108C80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000001C14138B930, 180 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) : {3835520} normal block at 0x000001C14135F230, 8 bytes long.
 Data: <   A&#193;   > 00 00 7F 41 C1 01 00 00 
{3834721} normal block at 0x000001C14138BED0, 180 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 0x000001C14135F190, 8 bytes long.
 Data: <&#208;V C&#193;   > D0 56 16 43 C1 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C1413535F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C1413519B0, 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 0x000001C141367510, 16 bytes long.
 Data: <&#248;&#135;6A&#193;           > F8 87 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C141368190, 16 bytes long.
 Data: <&#208;&#135;6A&#193;           > D0 87 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C1413631E0, 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 0x000001C141367BA0, 16 bytes long.
 Data: <&#168;&#135;6A&#193;           > A8 87 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C1413682D0, 16 bytes long.
 Data: < &#135;6A&#193;           > 80 87 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C141368370, 16 bytes long.
 Data: <X&#135;6A&#193;           > 58 87 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C141367B50, 16 bytes long.
 Data: <0&#135;6A&#193;           > 30 87 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C141366D00, 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 0x000001C141367E70, 16 bytes long.
 Data: < !5A&#193;           > 88 21 35 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C141362E20, 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 0x000001C141367830, 16 bytes long.
 Data: <`!5A&#193;           > 60 21 35 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C141368460, 16 bytes long.
 Data: <8!5A&#193;           > 38 21 35 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C141367740, 16 bytes long.
 Data: < !5A&#193;           > 10 21 35 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C141367BF0, 16 bytes long.
 Data: <&#232; 5A&#193;           > E8 20 35 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C141367A60, 16 bytes long.
 Data: <&#192; 5A&#193;           > C0 20 35 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C141367560, 16 bytes long.
 Data: <  5A&#193;           > 98 20 35 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C141363540, 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 0x000001C141367920, 16 bytes long.
 Data: <p 5A&#193;           > 70 20 35 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C141352070, 320 bytes long.
 Data: < y6A&#193;   @56A&#193;   > 20 79 36 41 C1 01 00 00 40 35 36 41 C1 01 00 00 
{275} normal block at 0x000001C141368140, 16 bytes long.
 Data: < &#135;6A&#193;           > 10 87 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C141367B00, 16 bytes long.
 Data: <&#232;&#134;6A&#193;           > E8 86 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C1413636C0, 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 0x000001C1413683C0, 16 bytes long.
 Data: <&#192;&#134;6A&#193;           > C0 86 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C1413634E0, 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 0x000001C141367D80, 16 bytes long.
 Data: < &#134;6A&#193;           > 08 86 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C141367FB0, 16 bytes long.
 Data: <&#224;&#133;6A&#193;           > E0 85 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C1413679C0, 16 bytes long.
 Data: <&#184;&#133;6A&#193;           > B8 85 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C1413676F0, 16 bytes long.
 Data: < &#133;6A&#193;           > 90 85 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C141367650, 16 bytes long.
 Data: <h&#133;6A&#193;           > 68 85 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C141367E20, 16 bytes long.
 Data: <@&#133;6A&#193;           > 40 85 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C141367790, 16 bytes long.
 Data: <0o6A&#193;           > 30 6F 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C141366F30, 40 bytes long.
 Data: < w6A&#193;    &#140; C&#193;   > 90 77 36 41 C1 01 00 00 80 8C 10 43 C1 01 00 00 
{261} normal block at 0x000001C1413680A0, 16 bytes long.
 Data: < &#133;6A&#193;           > 20 85 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C1413678D0, 16 bytes long.
 Data: <&#248;&#132;6A&#193;           > F8 84 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C141363000, 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 0x000001C1413676A0, 16 bytes long.
 Data: <&#208;&#132;6A&#193;           > D0 84 36 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C1413684D0, 992 bytes long.
 Data: <&#160;v6A&#193;    06A&#193;   > A0 76 36 41 C1 01 00 00 00 30 36 41 C1 01 00 00 
{93} normal block at 0x000001C141362DC0, 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 0x000001C14135F820, 16 bytes long.
 Data: <  5A&#193;           > 80 0D 35 41 C1 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C141350D80, 40 bytes long.
 Data: < &#248;5A&#193;   &#192;-6A&#193;   > 20 F8 35 41 C1 01 00 00 C0 2D 36 41 C1 01 00 00 
{70} normal block at 0x000001C14135FBE0, 16 bytes long.
 Data: < &#234;_M&#246;           > 80 EA 5F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C14135F5A0, 16 bytes long.
 Data: <@&#233;_M&#246;           > 40 E9 5F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C14135F550, 16 bytes long.
 Data: <&#248;W\M&#246;           > F8 57 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C14135F3C0, 16 bytes long.
 Data: <&#216;W\M&#246;           > D8 57 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C14135F410, 16 bytes long.
 Data: <P \M&#246;           > 50 04 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C14135F7D0, 16 bytes long.
 Data: <0 \M&#246;           > 30 04 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C14135F000, 16 bytes long.
 Data: <&#224; \M&#246;           > E0 02 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C14135FCD0, 16 bytes long.
 Data: <  \M&#246;           > 10 04 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C14135F460, 16 bytes long.
 Data: <p \M&#246;           > 70 04 5C 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C14135F0F0, 16 bytes long.
 Data: < &#192;ZM&#246;           > 18 C0 5A 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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