Task 38613846

Name hif2a_A29_A37_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND5813_0
Workunit 31566266
Created 17 Apr 2026, 2:49:23 UTC
Sent 17 Apr 2026, 2:49:25 UTC
Report deadline 22 Apr 2026, 2:49:25 UTC
Received 17 Apr 2026, 7:24:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651966
Run time 2 hours 42 min 59 sec
CPU time 2 hours 18 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,653.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.45 MB
Peak swap size 12.52 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:40:22 (20064): wrapper (7.9.26016): starting
06:40:22 (20064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A37_0.pdb
QB_A29_A37_0.xml
QB_A29_A37.inpcrd
QB_A29_A37_input.yaml
QB_A29_A37.pdb
QB_A29_A37.prmtop
QB_A29_A37_sys.xml
run.bat
run.sh
06:40:23 (20064): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:40:23 (20064): 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\7\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\7\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
09:22:38 (20064): C:/Windows/system32/cmd.exe exited; CPU time 8315.609375
09:22:38 (20064): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 141790891 bytes.
Dumping objects ->
{3835679} normal block at 0x000002806516F6E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835668} normal block at 0x000002806516F980, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835657} normal block at 0x00000280634B5A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835646} normal block at 0x00000280634B5A10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x00000280634B58C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835604} normal block at 0x00000280651BB710, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835593} normal block at 0x00000280634AC210, 200 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) : {3835590} normal block at 0x00000280634ADF70, 8 bytes long.
 Data: <  &#165;c    > 00 00 A5 63 80 02 00 00 
{3834756} normal block at 0x00000280634AD0F0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000280634AEBA0, 8 bytes long.
 Data: <&#224;&#207;Xc    > E0 CF 58 63 80 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000280634B8A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000280634A2890, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000280634B67E0, 16 bytes long.
 Data: <&#232;nKc            > E8 6E 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000280634B6380, 16 bytes long.
 Data: <&#192;nKc            > C0 6E 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000280634B1DB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000280634B6740, 16 bytes long.
 Data: < nKc            > 98 6E 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000280634B68D0, 16 bytes long.
 Data: <pnKc            > 70 6E 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000280634B6290, 16 bytes long.
 Data: <HnKc            > 48 6E 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000280634B6240, 16 bytes long.
 Data: < nKc            > 20 6E 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000280634B59A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000280634B6600, 16 bytes long.
 Data: <X Jc            > 58 1D 4A 63 80 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000280634B20B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000280634B6330, 16 bytes long.
 Data: <0 Jc            > 30 1D 4A 63 80 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000280634B6150, 16 bytes long.
 Data: <  Jc            > 08 1D 4A 63 80 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000280634B62E0, 16 bytes long.
 Data: <&#224; Jc            > E0 1C 4A 63 80 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000280634B5E30, 16 bytes long.
 Data: <&#184; Jc            > B8 1C 4A 63 80 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000280634B5D40, 16 bytes long.
 Data: <  Jc            > 90 1C 4A 63 80 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000280634B6A10, 16 bytes long.
 Data: <h Jc            > 68 1C 4A 63 80 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000280634B1C90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000280634B5CF0, 16 bytes long.
 Data: <@ Jc            > 40 1C 4A 63 80 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000280634A1C40, 320 bytes long.
 Data: <&#240;\Kc      Kc    > F0 5C 4B 63 80 02 00 00 90 1C 4B 63 80 02 00 00 
{274} normal block at 0x00000280634B6880, 16 bytes long.
 Data: < nKc            > 00 6E 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000280634B5CA0, 16 bytes long.
 Data: <&#216;mKc            > D8 6D 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000280634B14B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000280634B69C0, 16 bytes long.
 Data: <&#176;mKc            > B0 6D 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000280634B1C30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000280634B66A0, 16 bytes long.
 Data: <&#248;lKc            > F8 6C 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000280634B6560, 16 bytes long.
 Data: <&#208;lKc            > D0 6C 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000280634B6510, 16 bytes long.
 Data: <&#168;lKc            > A8 6C 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000280634B5ED0, 16 bytes long.
 Data: < lKc            > 80 6C 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000280634B5DE0, 16 bytes long.
 Data: <XlKc            > 58 6C 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000280634B5E80, 16 bytes long.
 Data: <0lKc            > 30 6C 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000280634B61F0, 16 bytes long.
 Data: < VKc            > 90 56 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000280634B5690, 40 bytes long.
 Data: <&#240;aKc     &#183; e    > F0 61 4B 63 80 02 00 00 10 B7 1B 65 80 02 00 00 
{260} normal block at 0x00000280634B64C0, 16 bytes long.
 Data: < lKc            > 10 6C 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000280634B6790, 16 bytes long.
 Data: <&#232;kKc            > E8 6B 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000280634B1870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000280634B66F0, 16 bytes long.
 Data: <&#192;kKc            > C0 6B 4B 63 80 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000280634B6BC0, 992 bytes long.
 Data: <&#240;fKc    p Kc    > F0 66 4B 63 80 02 00 00 70 18 4B 63 80 02 00 00 
{92} normal block at 0x00000280634B1B70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000280634AEB00, 16 bytes long.
 Data: <&#160; Jc            > A0 0E 4A 63 80 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000280634A0EA0, 40 bytes long.
 Data: < &#235;Jc    p Kc    > 00 EB 4A 63 80 02 00 00 70 1B 4B 63 80 02 00 00 
{69} normal block at 0x00000280634AE7E0, 16 bytes long.
 Data: < &#234;&#155; &#246;           > 80 EA 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000280634AE740, 16 bytes long.
 Data: <@&#233;&#155; &#246;           > 40 E9 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000280634ADF20, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000280634AE4C0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000280634AE240, 16 bytes long.
 Data: <P   &#246;           > 50 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000280634AE1A0, 16 bytes long.
 Data: <0   &#246;           > 30 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000280634AE1F0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000280634AE330, 16 bytes long.
 Data: <    &#246;           > 10 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000280634AE100, 16 bytes long.
 Data: <p   &#246;           > 70 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000280634AE790, 16 bytes long.
 Data: < &#192;&#150; &#246;           > 18 C0 96 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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