Task 38622567

Name p38_2_A02_A08_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND7828_0
Workunit 31573306
Created 20 Apr 2026, 19:47:28 UTC
Sent 20 Apr 2026, 19:47:29 UTC
Report deadline 25 Apr 2026, 19:47:29 UTC
Received 21 Apr 2026, 1:02:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627499
Run time 5 hours 14 min 43 sec
CPU time 5 hours 18 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,187.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 644.17 MB
Peak swap size 5.21 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:48:53 (4468): wrapper (7.9.26016): starting
21:48:53 (4468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
21:48:54 (4468): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:48:54 (4468): 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
03:01:41 (4468): C:/Windows/system32/cmd.exe exited; CPU time 19107.703125
03:01:41 (4468): 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: 249289675 bytes.
Dumping objects ->
{3835224} normal block at 0x000001E9417DCF90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001E9417DCE40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000001E93FC04870, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x000001E93FC04800, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001E93FC04790, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x000001E94182B2C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x000001E94183E850, 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) : {3835135} normal block at 0x000001E93FBFDA20, 8 bytes long.
 Data: <  &#185;?&#233;   > 00 00 B9 3F E9 01 00 00 
{3834537} normal block at 0x000001E94183E7A0, 102 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 0x000001E93FBFD2F0, 8 bytes long.
 Data: <&#192;&#213;&#190;?&#233;   > C0 D5 BE 3F E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E93FBF14F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E93FBF1860, 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 0x000001E93FC05B20, 16 bytes long.
 Data: < f&#192;?&#233;           > 88 66 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E93FC053F0, 16 bytes long.
 Data: <`f&#192;?&#233;           > 60 66 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E93FC00E70, 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 0x000001E93FC05EE0, 16 bytes long.
 Data: <8f&#192;?&#233;           > 38 66 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E93FC055D0, 16 bytes long.
 Data: < f&#192;?&#233;           > 10 66 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E93FC05A80, 16 bytes long.
 Data: <&#232;e&#192;?&#233;           > E8 65 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E93FC053A0, 16 bytes long.
 Data: <&#192;e&#192;?&#233;           > C0 65 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E93FC04CD0, 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 0x000001E93FC062F0, 16 bytes long.
 Data: <h&#179;&#190;?&#233;           > 68 B3 BE 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E93FC01470, 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 0x000001E93FC062A0, 16 bytes long.
 Data: <@&#179;&#190;?&#233;           > 40 B3 BE 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E93FC05A30, 16 bytes long.
 Data: < &#179;&#190;?&#233;           > 18 B3 BE 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E93FC05620, 16 bytes long.
 Data: <&#240;&#178;&#190;?&#233;           > F0 B2 BE 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E93FC054E0, 16 bytes long.
 Data: <&#200;&#178;&#190;?&#233;           > C8 B2 BE 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E93FC059E0, 16 bytes long.
 Data: <&#160;&#178;&#190;?&#233;           > A0 B2 BE 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E93FC05D50, 16 bytes long.
 Data: <x&#178;&#190;?&#233;           > 78 B2 BE 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E93FC01530, 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 0x000001E93FC05F80, 16 bytes long.
 Data: <P&#178;&#190;?&#233;           > 50 B2 BE 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E93FBEB250, 320 bytes long.
 Data: < _&#192;?&#233;   0 &#192;?&#233;   > 80 5F C0 3F E9 01 00 00 30 15 C0 3F E9 01 00 00 
{275} normal block at 0x000001E93FC05990, 16 bytes long.
 Data: <&#160;e&#192;?&#233;           > A0 65 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E93FC05E90, 16 bytes long.
 Data: <xe&#192;?&#233;           > 78 65 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E93FC00BD0, 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 0x000001E93FC06250, 16 bytes long.
 Data: <Pe&#192;?&#233;           > 50 65 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E93FC00ED0, 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 0x000001E93FC05440, 16 bytes long.
 Data: < d&#192;?&#233;           > 98 64 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E93FC06200, 16 bytes long.
 Data: <pd&#192;?&#233;           > 70 64 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E93FC05940, 16 bytes long.
 Data: <Hd&#192;?&#233;           > 48 64 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E93FC05E40, 16 bytes long.
 Data: < d&#192;?&#233;           > 20 64 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E93FC061B0, 16 bytes long.
 Data: <&#248;c&#192;?&#233;           > F8 63 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E93FC06160, 16 bytes long.
 Data: <&#208;c&#192;?&#233;           > D0 63 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E93FC06110, 16 bytes long.
 Data: <@M&#192;?&#233;           > 40 4D C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E93FC04D40, 40 bytes long.
 Data: < a&#192;?&#233;   &#192;&#178;&#130;A&#233;   > 10 61 C0 3F E9 01 00 00 C0 B2 82 41 E9 01 00 00 
{261} normal block at 0x000001E93FC058F0, 16 bytes long.
 Data: <&#176;c&#192;?&#233;           > B0 63 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E93FC05DF0, 16 bytes long.
 Data: < c&#192;?&#233;           > 88 63 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E93FC00C30, 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 0x000001E93FC05FD0, 16 bytes long.
 Data: <`c&#192;?&#233;           > 60 63 C0 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E93FC06360, 992 bytes long.
 Data: <&#208;_&#192;?&#233;   0 &#192;?&#233;   > D0 5F C0 3F E9 01 00 00 30 0C C0 3F E9 01 00 00 
{93} normal block at 0x000001E93FC01230, 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 0x000001E93FBFD930, 16 bytes long.
 Data: < &#197;&#190;?&#233;           > 20 C5 BE 3F E9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E93FBEC520, 40 bytes long.
 Data: <0&#217;&#191;?&#233;   0 &#192;?&#233;   > 30 D9 BF 3F E9 01 00 00 30 12 C0 3F E9 01 00 00 
{70} normal block at 0x000001E93FBFD5C0, 16 bytes long.
 Data: < &#234;&#216;4&#246;           > 80 EA D8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E93FBFD110, 16 bytes long.
 Data: <@&#233;&#216;4&#246;           > 40 E9 D8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E93FBFDC50, 16 bytes long.
 Data: <&#248;W&#213;4&#246;           > F8 57 D5 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E93FBFDB10, 16 bytes long.
 Data: <&#216;W&#213;4&#246;           > D8 57 D5 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E93FBFD8E0, 16 bytes long.
 Data: <P &#213;4&#246;           > 50 04 D5 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E93FBFD840, 16 bytes long.
 Data: <0 &#213;4&#246;           > 30 04 D5 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E93FBFDAC0, 16 bytes long.
 Data: <&#224; &#213;4&#246;           > E0 02 D5 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E93FBFDCF0, 16 bytes long.
 Data: <  &#213;4&#246;           > 10 04 D5 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E93FBFD7F0, 16 bytes long.
 Data: <p &#213;4&#246;           > 70 04 D5 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E93FBFD570, 16 bytes long.
 Data: < &#192;&#211;4&#246;           > 18 C0 D3 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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