Task 38620139

Name p38_2_A23_A08_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND3014_0
Workunit 31571402
Created 19 Apr 2026, 5:50:51 UTC
Sent 19 Apr 2026, 5:50:52 UTC
Report deadline 24 Apr 2026, 5:50:52 UTC
Received 19 Apr 2026, 11:34:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 5 hours 43 min 41 sec
CPU time 5 hours 19 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.95 MB
Peak swap size 6.88 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:52:02 (15768): wrapper (7.9.26016): starting
07:52:02 (15768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
07:52:03 (15768): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:52:03 (15768): 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\9\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\9\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
13:34:39 (15768): C:/Windows/system32/cmd.exe exited; CPU time 19171.875000
13:34:39 (15768): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 293312045 bytes.
Dumping objects ->
{3835276} normal block at 0x000002010FA20BC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000002010FA21410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002010FA21250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000002010FA20D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000002010FA211E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000002010FACB5E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835188} normal block at 0x000002010DEF6540, 8 bytes long.
 Data: <  &#134;     > 00 00 86 0F 01 02 00 00 
{3833947} normal block at 0x000002010DEF6C70, 8 bytes long.
 Data: < S&#165;     > 80 53 A5 0F 01 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002010DF011B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002010DEFC4E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002010DF02F60, 16 bytes long.
 Data: <&#232;7&#240;             > E8 37 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002010DF02F10, 16 bytes long.
 Data: <&#192;7&#240;             > C0 37 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002010DEFD2E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002010DF03050, 16 bytes long.
 Data: < 7&#240;             > 98 37 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002010DF02560, 16 bytes long.
 Data: <p7&#240;             > 70 37 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002010DF02290, 16 bytes long.
 Data: <H7&#240;             > 48 37 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002010DF02510, 16 bytes long.
 Data: < 7&#240;             > 20 37 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002010DEFB310, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002010DF02DD0, 16 bytes long.
 Data: <(&#180;&#238;             > 28 B4 EE 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002010DEFCAA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002010DF02FB0, 16 bytes long.
 Data: < &#180;&#238;             > 00 B4 EE 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002010DF02C90, 16 bytes long.
 Data: <&#216;&#179;&#238;             > D8 B3 EE 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002010DF02BF0, 16 bytes long.
 Data: <&#176;&#179;&#238;             > B0 B3 EE 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002010DF021A0, 16 bytes long.
 Data: < &#179;&#238;             > 88 B3 EE 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002010DF02650, 16 bytes long.
 Data: <`&#179;&#238;             > 60 B3 EE 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002010DF02A60, 16 bytes long.
 Data: <8&#179;&#238;             > 38 B3 EE 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002010DEFCA40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002010DF02970, 16 bytes long.
 Data: < &#179;&#238;             > 10 B3 EE 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002010DEEB310, 320 bytes long.
 Data: <p)&#240;     @&#202;&#239;     > 70 29 F0 0D 01 02 00 00 40 CA EF 0D 01 02 00 00 
{269} normal block at 0x000002010DF02BA0, 16 bytes long.
 Data: < 7&#240;             > 00 37 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002010DF02B50, 16 bytes long.
 Data: <&#216;6&#240;             > D8 36 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002010DEFCE00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000002010DF02920, 16 bytes long.
 Data: <&#176;6&#240;             > B0 36 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002010DEFCD40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002010DF02C40, 16 bytes long.
 Data: <&#248;5&#240;             > F8 35 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002010DF024C0, 16 bytes long.
 Data: <&#208;5&#240;             > D0 35 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002010DF02790, 16 bytes long.
 Data: <&#168;5&#240;             > A8 35 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002010DF02D80, 16 bytes long.
 Data: < 5&#240;             > 80 35 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002010DF028D0, 16 bytes long.
 Data: <X5&#240;             > 58 35 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002010DF02D30, 16 bytes long.
 Data: <05&#240;             > 30 35 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002010DF02A10, 16 bytes long.
 Data: <&#160;&#178;&#239;             > A0 B2 EF 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002010DEFB2A0, 40 bytes long.
 Data: < *&#240;     &#224;&#181;&#172;     > 10 2A F0 0D 01 02 00 00 E0 B5 AC 0F 01 02 00 00 
{255} normal block at 0x000002010DF02420, 16 bytes long.
 Data: < 5&#240;             > 10 35 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002010DF02380, 16 bytes long.
 Data: <&#232;4&#240;             > E8 34 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002010DEFD5E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002010DF02830, 16 bytes long.
 Data: <&#192;4&#240;             > C0 34 F0 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002010DF034C0, 992 bytes long.
 Data: <0(&#240;     &#224;&#213;&#239;     > 30 28 F0 0D 01 02 00 00 E0 D5 EF 0D 01 02 00 00 
{87} normal block at 0x000002010DEFD160, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002010DEF6810, 16 bytes long.
 Data: < &#182;&#239;             > 90 B6 EF 0D 01 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002010DEFB690, 40 bytes long.
 Data: < h&#239;     `&#209;&#239;     > 10 68 EF 0D 01 02 00 00 60 D1 EF 0D 01 02 00 00 
{64} normal block at 0x000002010DEF7300, 16 bytes long.
 Data: < &#234;O &#247;           > 80 EA 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002010DEF6A90, 16 bytes long.
 Data: <@&#233;O &#247;           > 40 E9 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002010DEF7120, 16 bytes long.
 Data: <&#248;WL &#247;           > F8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002010DEF6D10, 16 bytes long.
 Data: <&#216;WL &#247;           > D8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002010DEF6A40, 16 bytes long.
 Data: <P L &#247;           > 50 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002010DEF70D0, 16 bytes long.
 Data: <0 L &#247;           > 30 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002010DEF73A0, 16 bytes long.
 Data: <&#224; L &#247;           > E0 02 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002010DEF6FE0, 16 bytes long.
 Data: <  L &#247;           > 10 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002010DEF6F90, 16 bytes long.
 Data: <p L &#247;           > 70 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002010DEF72B0, 16 bytes long.
 Data: < &#192;J &#247;           > 18 C0 4A 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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