Task 38612956

Name hif2a_A27_A19_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND0674_0
Workunit 31565510
Created 16 Apr 2026, 14:00:31 UTC
Sent 16 Apr 2026, 14:00:36 UTC
Report deadline 21 Apr 2026, 14:00:36 UTC
Received 16 Apr 2026, 21:24:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 5 hours 53 min 48 sec
CPU time 5 hours 53 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 496.00 MB
Peak swap size 24.70 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:46:21 (8732): wrapper (7.9.26016): starting
17:46:21 (8732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A19_0.pdb
QB_A27_A19_0.xml
QB_A27_A19.inpcrd
QB_A27_A19_input.yaml
QB_A27_A19.pdb
QB_A27_A19.prmtop
QB_A27_A19_sys.xml
run.bat
run.sh
17:46:22 (8732): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:46:22 (8732): 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
23:24:01 (8732): C:/Windows/system32/cmd.exe exited; CPU time 21228.812500
23:24:01 (8732): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 295916921 bytes.
Dumping objects ->
{3835225} normal block at 0x000001DF058E5EB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001DF058E5350, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001DF058E5DD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000001DF058E5580, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001DF039CD990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000001DF057F9510, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001DF039CE0E0, 140 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) : {3835136} normal block at 0x000001DF039C6800, 8 bytes long.
 Data: <  ? &#223;   > 00 00 3F 05 DF 01 00 00 
{3834534} normal block at 0x000001DF039CE9D0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001DF039C6300, 8 bytes long.
 Data: <0+x &#223;   > 30 2B 78 05 DF 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001DF039CF090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DF039C8EF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001DF039D0D40, 16 bytes long.
 Data: <    &#223;           > 98 16 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DF039D02A0, 16 bytes long.
 Data: <p   &#223;           > 70 16 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DF039C9FF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001DF039D0250, 16 bytes long.
 Data: <H   &#223;           > 48 16 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DF039D1100, 16 bytes long.
 Data: <    &#223;           > 20 16 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DF039D0750, 16 bytes long.
 Data: <&#248;   &#223;           > F8 15 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DF039D0B60, 16 bytes long.
 Data: <&#208;   &#223;           > D0 15 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DF039CD920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001DF039D1150, 16 bytes long.
 Data: < &#142;&#156; &#223;           > 88 8E 9C 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DF039C9930, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001DF039D0B10, 16 bytes long.
 Data: <`&#142;&#156; &#223;           > 60 8E 9C 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DF039D0200, 16 bytes long.
 Data: <8&#142;&#156; &#223;           > 38 8E 9C 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DF039D0700, 16 bytes long.
 Data: < &#142;&#156; &#223;           > 10 8E 9C 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DF039D1010, 16 bytes long.
 Data: <&#232; &#156; &#223;           > E8 8D 9C 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DF039D06B0, 16 bytes long.
 Data: <&#192; &#156; &#223;           > C0 8D 9C 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DF039D0FC0, 16 bytes long.
 Data: <  &#156; &#223;           > 98 8D 9C 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DF039C9D50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001DF039D04D0, 16 bytes long.
 Data: <p &#156; &#223;           > 70 8D 9C 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DF039C8D70, 320 bytes long.
 Data: <&#208;   &#223;   P &#156; &#223;   > D0 04 9D 03 DF 01 00 00 50 9D 9C 03 DF 01 00 00 
{270} normal block at 0x000001DF039D07A0, 16 bytes long.
 Data: <&#176;   &#223;           > B0 15 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DF039D0F20, 16 bytes long.
 Data: <    &#223;           > 88 15 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DF039C93F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001DF039D1060, 16 bytes long.
 Data: <`   &#223;           > 60 15 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DF039C9B10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001DF039D0CF0, 16 bytes long.
 Data: <&#168;   &#223;           > A8 14 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DF039D0AC0, 16 bytes long.
 Data: <    &#223;           > 80 14 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DF039D08E0, 16 bytes long.
 Data: <X   &#223;           > 58 14 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DF039D0890, 16 bytes long.
 Data: <0   &#223;           > 30 14 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DF039D0BB0, 16 bytes long.
 Data: <    &#223;           > 08 14 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DF039D0390, 16 bytes long.
 Data: <&#224;   &#223;           > E0 13 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DF039D07F0, 16 bytes long.
 Data: <&#176;&#216;&#156; &#223;           > B0 D8 9C 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DF039CD8B0, 40 bytes long.
 Data: <&#240;   &#223;    &#149;  &#223;   > F0 07 9D 03 DF 01 00 00 10 95 7F 05 DF 01 00 00 
{256} normal block at 0x000001DF039D0930, 16 bytes long.
 Data: <&#192;   &#223;           > C0 13 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DF039D0F70, 16 bytes long.
 Data: <    &#223;           > 98 13 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DF039C9630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001DF039D0CA0, 16 bytes long.
 Data: <p   &#223;           > 70 13 9D 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001DF039D1370, 992 bytes long.
 Data: <&#160;   &#223;   0&#150;&#156; &#223;   > A0 0C 9D 03 DF 01 00 00 30 96 9C 03 DF 01 00 00 
{88} normal block at 0x000001DF039C9F90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001DF039C6670, 16 bytes long.
 Data: <&#208;&#215;&#156; &#223;           > D0 D7 9C 03 DF 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001DF039CD7D0, 40 bytes long.
 Data: <pf&#156; &#223;    &#159;&#156; &#223;   > 70 66 9C 03 DF 01 00 00 90 9F 9C 03 DF 01 00 00 
{65} normal block at 0x000001DF039C60D0, 16 bytes long.
 Data: < &#234;} &#247;           > 80 EA 7D 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DF039C65D0, 16 bytes long.
 Data: <@&#233;} &#247;           > 40 E9 7D 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DF039C67B0, 16 bytes long.
 Data: <&#248;Wz &#247;           > F8 57 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DF039C6350, 16 bytes long.
 Data: <&#216;Wz &#247;           > D8 57 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DF039C5DB0, 16 bytes long.
 Data: <P z &#247;           > 50 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DF039C6710, 16 bytes long.
 Data: <0 z &#247;           > 30 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DF039C6530, 16 bytes long.
 Data: <&#224; z &#247;           > E0 02 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DF039C64E0, 16 bytes long.
 Data: <  z &#247;           > 10 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DF039C69E0, 16 bytes long.
 Data: <p z &#247;           > 70 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DF039C68F0, 16 bytes long.
 Data: < &#192;x &#247;           > 18 C0 78 88 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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