Task 38644274

Name shp2_A20_A10_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND0938_0
Workunit 31589978
Created 8 May 2026, 10:19:46 UTC
Sent 8 May 2026, 10:19:58 UTC
Report deadline 13 May 2026, 10:19:58 UTC
Received 8 May 2026, 19:31:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 8 hours 55 min 11 sec
CPU time 6 hours 50 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 49,327.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 945.69 MB
Peak swap size 7.32 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
03:36:24 (4440): wrapper (7.9.26016): starting
03:36:24 (4440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
03:36:29 (4440): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:36:29 (4440): 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\3\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\3\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
12:30:32 (4440): C:/Windows/system32/cmd.exe exited; CPU time 24617.578125
12:30:32 (4440): 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: 386369711 bytes.
Dumping objects ->
{3835635} normal block at 0x000001E21DE1C890, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835624} normal block at 0x000001E21C114780, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835613} normal block at 0x000001E21C114710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835602} normal block at 0x000001E21C114E10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835591} normal block at 0x000001E21C114C50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835560} normal block at 0x000001E21DE662C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x000001E21DE7EB30, 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) : {3835546} normal block at 0x000001E21C10AB20, 8 bytes long.
 Data: <  Y &#226;   > 00 00 59 1C E2 01 00 00 
{3834720} normal block at 0x000001E21DE7E5B0, 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 0x000001E21C10A4E0, 8 bytes long.
 Data: < &#171;  &#226;   > 00 AB 13 1C E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E21C111330, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E21C106220, 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 0x000001E21C1157F0, 16 bytes long.
 Data: <&#184;g  &#226;           > B8 67 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E21C115930, 16 bytes long.
 Data: < g  &#226;           > 90 67 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E21C1105C0, 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 0x000001E21C116420, 16 bytes long.
 Data: <hg  &#226;           > 68 67 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E21C115750, 16 bytes long.
 Data: <@g  &#226;           > 40 67 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E21C115660, 16 bytes long.
 Data: < g  &#226;           > 18 67 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E21C115C00, 16 bytes long.
 Data: <&#240;f  &#226;           > F0 66 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E21C114DA0, 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 0x000001E21C1163D0, 16 bytes long.
 Data: <x   &#226;           > 78 90 10 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E21C10FC60, 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 0x000001E21C116380, 16 bytes long.
 Data: <P   &#226;           > 50 90 10 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E21C116330, 16 bytes long.
 Data: <(   &#226;           > 28 90 10 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E21C116290, 16 bytes long.
 Data: <    &#226;           > 00 90 10 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E21C116060, 16 bytes long.
 Data: <&#216;   &#226;           > D8 8F 10 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E21C115E30, 16 bytes long.
 Data: <&#176;   &#226;           > B0 8F 10 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E21C1158E0, 16 bytes long.
 Data: <    &#226;           > 88 8F 10 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E21C110380, 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 0x000001E21C115A20, 16 bytes long.
 Data: <`   &#226;           > 60 8F 10 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E21C108F60, 320 bytes long.
 Data: < Z  &#226;       &#226;   > 20 5A 11 1C E2 01 00 00 80 03 11 1C E2 01 00 00 
{275} normal block at 0x000001E21C115D90, 16 bytes long.
 Data: <&#208;f  &#226;           > D0 66 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E21C115DE0, 16 bytes long.
 Data: <&#168;f  &#226;           > A8 66 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E21C10F7E0, 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 0x000001E21C115980, 16 bytes long.
 Data: < f  &#226;           > 80 66 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E21C10F9C0, 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 0x000001E21C116150, 16 bytes long.
 Data: <&#200;e  &#226;           > C8 65 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E21C115E80, 16 bytes long.
 Data: <&#160;e  &#226;           > A0 65 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E21C1159D0, 16 bytes long.
 Data: <xe  &#226;           > 78 65 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E21C116010, 16 bytes long.
 Data: <Pe  &#226;           > 50 65 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E21C115B10, 16 bytes long.
 Data: <(e  &#226;           > 28 65 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E21C116240, 16 bytes long.
 Data: < e  &#226;           > 00 65 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E21C1160B0, 16 bytes long.
 Data: <pK  &#226;           > 70 4B 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E21C114B70, 40 bytes long.
 Data: <&#176;`  &#226;   &#192;b&#230; &#226;   > B0 60 11 1C E2 01 00 00 C0 62 E6 1D E2 01 00 00 
{261} normal block at 0x000001E21C1162E0, 16 bytes long.
 Data: <&#224;d  &#226;           > E0 64 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E21C115570, 16 bytes long.
 Data: <&#184;d  &#226;           > B8 64 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E21C1101A0, 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 0x000001E21C115890, 16 bytes long.
 Data: < d  &#226;           > 90 64 11 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E21C116490, 992 bytes long.
 Data: < X  &#226;   &#160;   &#226;   > 90 58 11 1C E2 01 00 00 A0 01 11 1C E2 01 00 00 
{93} normal block at 0x000001E21C110560, 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 0x000001E21C10AF80, 16 bytes long.
 Data: < &#210;  &#226;           > 80 D2 0F 1C E2 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E21C0FD280, 40 bytes long.
 Data: < &#175;  &#226;   `   &#226;   > 80 AF 10 1C E2 01 00 00 60 05 11 1C E2 01 00 00 
{70} normal block at 0x000001E21C10A490, 16 bytes long.
 Data: < &#234;&#249;t&#246;           > 80 EA F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E21C10ADF0, 16 bytes long.
 Data: <@&#233;&#249;t&#246;           > 40 E9 F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E21C10A760, 16 bytes long.
 Data: <&#248;W&#246;t&#246;           > F8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E21C10A3F0, 16 bytes long.
 Data: <&#216;W&#246;t&#246;           > D8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E21C10A3A0, 16 bytes long.
 Data: <P &#246;t&#246;           > 50 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E21C10AAD0, 16 bytes long.
 Data: <0 &#246;t&#246;           > 30 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E21C10AD00, 16 bytes long.
 Data: <&#224; &#246;t&#246;           > E0 02 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E21C10A440, 16 bytes long.
 Data: <  &#246;t&#246;           > 10 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E21C10A350, 16 bytes long.
 Data: <p &#246;t&#246;           > 70 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E21C10AA30, 16 bytes long.
 Data: < &#192;&#244;t&#246;           > 18 C0 F4 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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