Task 38636856

Name shp2_A22_A05_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND9623_0
Workunit 31585012
Created 29 Apr 2026, 11:18:05 UTC
Sent 29 Apr 2026, 11:18:12 UTC
Report deadline 4 May 2026, 11:18:12 UTC
Received 30 Apr 2026, 6:45:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630408
Run time 19 hours 6 min 16 sec
CPU time 19 hours 1 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,812.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 897.51 MB
Peak swap size 5.64 GB
Peak disk usage 3.61 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:38:58 (4560): wrapper (7.9.26016): starting
06:38:58 (4560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
06:39:00 (4560): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:39:00 (4560): 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
01:44:05 (4560): C:/Windows/system32/cmd.exe exited; CPU time 68476.140625
01:44:05 (4560): 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: 996215905 bytes.
Dumping objects ->
{3835208} normal block at 0x000002A3697935D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000002A369793250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000002A369793AA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835175} normal block at 0x000002A367A34B90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000002A367A34B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835133} normal block at 0x000002A369739900, 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) : {3835120} normal block at 0x000002A367A2D470, 8 bytes long.
 Data: <  &#230;g&#163;   > 00 00 E6 67 A3 02 00 00 
{3833963} normal block at 0x000002A367A2DB50, 8 bytes long.
 Data: <p&#235;di&#163;   > 70 EB 64 69 A3 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002A367A214E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A367A21C60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002A367A35340, 16 bytes long.
 Data: <(f&#163;g&#163;           > 28 66 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A367A36290, 16 bytes long.
 Data: < f&#163;g&#163;           > 00 66 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A367A30AB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002A367A358E0, 16 bytes long.
 Data: <&#216;e&#163;g&#163;           > D8 65 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A367A35F20, 16 bytes long.
 Data: <&#176;e&#163;g&#163;           > B0 65 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A367A35930, 16 bytes long.
 Data: < e&#163;g&#163;           > 88 65 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A367A35A20, 16 bytes long.
 Data: <`e&#163;g&#163;           > 60 65 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A367A347A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002A367A35750, 16 bytes long.
 Data: <H)&#162;g&#163;           > 48 29 A2 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A367A31530, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002A367A35ED0, 16 bytes long.
 Data: < )&#162;g&#163;           > 20 29 A2 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A367A35E80, 16 bytes long.
 Data: <&#248;(&#162;g&#163;           > F8 28 A2 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A367A35C00, 16 bytes long.
 Data: <&#208;(&#162;g&#163;           > D0 28 A2 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A367A35F70, 16 bytes long.
 Data: <&#168;(&#162;g&#163;           > A8 28 A2 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A367A35890, 16 bytes long.
 Data: < (&#162;g&#163;           > 80 28 A2 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A367A36240, 16 bytes long.
 Data: <X(&#162;g&#163;           > 58 28 A2 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A367A31230, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002A367A35480, 16 bytes long.
 Data: <0(&#162;g&#163;           > 30 28 A2 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A367A22830, 320 bytes long.
 Data: < T&#163;g&#163;   0 &#163;g&#163;   > 80 54 A3 67 A3 02 00 00 30 12 A3 67 A3 02 00 00 
{277} normal block at 0x000002A367A35AC0, 16 bytes long.
 Data: <@e&#163;g&#163;           > 40 65 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A367A35430, 16 bytes long.
 Data: < e&#163;g&#163;           > 18 65 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A367A31650, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002A367A35CA0, 16 bytes long.
 Data: <&#240;d&#163;g&#163;           > F0 64 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A367A31410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002A367A35BB0, 16 bytes long.
 Data: <8d&#163;g&#163;           > 38 64 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A367A35840, 16 bytes long.
 Data: < d&#163;g&#163;           > 10 64 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A367A35E30, 16 bytes long.
 Data: <&#232;c&#163;g&#163;           > E8 63 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A367A36010, 16 bytes long.
 Data: <&#192;c&#163;g&#163;           > C0 63 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A367A35FC0, 16 bytes long.
 Data: < c&#163;g&#163;           > 98 63 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A367A360B0, 16 bytes long.
 Data: <pc&#163;g&#163;           > 70 63 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A367A361F0, 16 bytes long.
 Data: <0N&#163;g&#163;           > 30 4E A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A367A34E30, 40 bytes long.
 Data: <&#240;a&#163;g&#163;     si&#163;   > F0 61 A3 67 A3 02 00 00 00 99 73 69 A3 02 00 00 
{263} normal block at 0x000002A367A361A0, 16 bytes long.
 Data: <Pc&#163;g&#163;           > 50 63 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A367A35B10, 16 bytes long.
 Data: <(c&#163;g&#163;           > 28 63 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A367A30A50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002A367A35DE0, 16 bytes long.
 Data: < c&#163;g&#163;           > 00 63 A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A367A36300, 992 bytes long.
 Data: <&#224;]&#163;g&#163;   P &#163;g&#163;   > E0 5D A3 67 A3 02 00 00 50 0A A3 67 A3 02 00 00 
{95} normal block at 0x000002A367A309F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002A367A2DCE0, 16 bytes long.
 Data: <PM&#163;g&#163;           > 50 4D A3 67 A3 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002A367A34D50, 40 bytes long.
 Data: <&#224;&#220;&#162;g&#163;   &#240;	&#163;g&#163;   > E0 DC A2 67 A3 02 00 00 F0 09 A3 67 A3 02 00 00 
{72} normal block at 0x000002A367A2DB00, 16 bytes long.
 Data: < &#234; &#203;&#246;           > 80 EA 05 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A367A2D2E0, 16 bytes long.
 Data: <@&#233; &#203;&#246;           > 40 E9 05 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A367A2DD80, 16 bytes long.
 Data: <&#248;W &#203;&#246;           > F8 57 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A367A2DAB0, 16 bytes long.
 Data: <&#216;W &#203;&#246;           > D8 57 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A367A2D1A0, 16 bytes long.
 Data: <P  &#203;&#246;           > 50 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A367A2D4C0, 16 bytes long.
 Data: <0  &#203;&#246;           > 30 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A367A2DA60, 16 bytes long.
 Data: <&#224;  &#203;&#246;           > E0 02 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A367A2D5B0, 16 bytes long.
 Data: <   &#203;&#246;           > 10 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A367A2D600, 16 bytes long.
 Data: <p  &#203;&#246;           > 70 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A367A2DEC0, 16 bytes long.
 Data: < &#192; &#203;&#246;           > 18 C0 00 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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