Task 38612907

Name hif2a_A38_A40_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND6261_1
Workunit 31565457
Created 16 Apr 2026, 13:18:21 UTC
Sent 16 Apr 2026, 13:18:23 UTC
Report deadline 21 Apr 2026, 13:18:23 UTC
Received 17 Apr 2026, 1:03:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 4 hours 30 min 59 sec
CPU time 3 hours 43 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 458.98 MB
Peak swap size 12.55 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:31:02 (1408): wrapper (7.9.26016): starting
15:31:02 (1408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A40_0.pdb
QB_A38_A40_0.xml
QB_A38_A40.inpcrd
QB_A38_A40_input.yaml
QB_A38_A40.pdb
QB_A38_A40.prmtop
QB_A38_A40_sys.xml
run.bat
run.sh
15:31:03 (1408): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:31:03 (1408): 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
20:01:18 (1408): C:/Windows/system32/cmd.exe exited; CPU time 13411.156250
20:01:18 (1408): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 200847807 bytes.
Dumping objects ->
{3835566} normal block at 0x0000020CB5E53810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000020CB5E53960, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000020CB5E538F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000020CB5E53880, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000020CB5E53D50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000020CB7AF9570, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000020CB5E3B700, 235 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) : {3835477} normal block at 0x0000020CB5E4D760, 8 bytes long.
 Data: <  %&#182;    > 00 00 25 B6 0C 02 00 00 
{3834701} normal block at 0x0000020CB5E3B5D0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000020CB5E4CD10, 8 bytes long.
 Data: <&#176;&#212;&#227;&#181;    > B0 D4 E3 B5 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000020CB5E41D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020CB5E3EC90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000020CB5E54FA0, 16 bytes long.
 Data: <&#168;Z&#229;&#181;            > A8 5A E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020CB5E54F50, 16 bytes long.
 Data: < Z&#229;&#181;            > 80 5A E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020CB5E50740, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000020CB5E54CD0, 16 bytes long.
 Data: <XZ&#229;&#181;            > 58 5A E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020CB5E54D70, 16 bytes long.
 Data: <0Z&#229;&#181;            > 30 5A E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020CB5E550E0, 16 bytes long.
 Data: < Z&#229;&#181;            > 08 5A E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020CB5E54460, 16 bytes long.
 Data: <&#224;Y&#229;&#181;            > E0 59 E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020CB5E3C420, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000020CB5E54500, 16 bytes long.
 Data: <&#248;&#254;&#227;&#181;            > F8 FE E3 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020CB5E50BC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000020CB5E54FF0, 16 bytes long.
 Data: <&#208;&#254;&#227;&#181;            > D0 FE E3 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020CB5E54C80, 16 bytes long.
 Data: <&#168;&#254;&#227;&#181;            > A8 FE E3 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020CB5E545A0, 16 bytes long.
 Data: < &#254;&#227;&#181;            > 80 FE E3 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020CB5E54F00, 16 bytes long.
 Data: <X&#254;&#227;&#181;            > 58 FE E3 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020CB5E545F0, 16 bytes long.
 Data: <0&#254;&#227;&#181;            > 30 FE E3 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020CB5E54E60, 16 bytes long.
 Data: < &#254;&#227;&#181;            > 08 FE E3 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020CB5E50AA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000020CB5E54AF0, 16 bytes long.
 Data: <&#224;&#253;&#227;&#181;            > E0 FD E3 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020CB5E3FDE0, 320 bytes long.
 Data: <&#240;J&#229;&#181;    &#160; &#229;&#181;    > F0 4A E5 B5 0C 02 00 00 A0 0A E5 B5 0C 02 00 00 
{272} normal block at 0x0000020CB5E543C0, 16 bytes long.
 Data: <&#192;Y&#229;&#181;            > C0 59 E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020CB5E54690, 16 bytes long.
 Data: < Y&#229;&#181;            > 98 59 E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020CB5E504A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000020CB5E55130, 16 bytes long.
 Data: <pY&#229;&#181;            > 70 59 E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020CB5E50D40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000020CB5E547D0, 16 bytes long.
 Data: <&#184;X&#229;&#181;            > B8 58 E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020CB5E54EB0, 16 bytes long.
 Data: < X&#229;&#181;            > 90 58 E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020CB5E55310, 16 bytes long.
 Data: <hX&#229;&#181;            > 68 58 E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020CB5E54640, 16 bytes long.
 Data: <@X&#229;&#181;            > 40 58 E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020CB5E552C0, 16 bytes long.
 Data: < X&#229;&#181;            > 18 58 E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020CB5E54910, 16 bytes long.
 Data: <&#240;W&#229;&#181;            > F0 57 E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020CB5E54E10, 16 bytes long.
 Data: <&#208;&#224;&#227;&#181;            > D0 E0 E3 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020CB5E3E0D0, 40 bytes long.
 Data: < N&#229;&#181;    p&#149;&#175;&#183;    > 10 4E E5 B5 0C 02 00 00 70 95 AF B7 0C 02 00 00 
{258} normal block at 0x0000020CB5E55090, 16 bytes long.
 Data: <&#208;W&#229;&#181;            > D0 57 E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020CB5E55270, 16 bytes long.
 Data: <&#168;W&#229;&#181;            > A8 57 E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020CB5E505C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000020CB5E548C0, 16 bytes long.
 Data: < W&#229;&#181;            > 80 57 E5 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020CB5E55780, 992 bytes long.
 Data: <&#192;H&#229;&#181;    &#192; &#229;&#181;    > C0 48 E5 B5 0C 02 00 00 C0 05 E5 B5 0C 02 00 00 
{90} normal block at 0x0000020CB5E50260, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000020CB5E4D8A0, 16 bytes long.
 Data: <0&#174;&#227;&#181;            > 30 AE E3 B5 0C 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000020CB5E3AE30, 40 bytes long.
 Data: <&#160;&#216;&#228;&#181;    ` &#229;&#181;    > A0 D8 E4 B5 0C 02 00 00 60 02 E5 B5 0C 02 00 00 
{67} normal block at 0x0000020CB5E4CAE0, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020CB5E4CBD0, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020CB5E4D940, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020CB5E4CEF0, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020CB5E4D030, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020CB5E4CCC0, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020CB5E4D170, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020CB5E4DA30, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020CB5E4D4E0, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020CB5E4D080, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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