Task 38644307

Name shp2_A01_A13_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND1575_1
Workunit 31589320
Created 8 May 2026, 12:01:30 UTC
Sent 8 May 2026, 12:01:34 UTC
Report deadline 13 May 2026, 12:01:34 UTC
Received 10 May 2026, 11:27:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 22 hours 41 min 32 sec
CPU time 22 hours 7 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,172.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 818.11 MB
Peak swap size 3.96 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:47:32 (9816): wrapper (7.9.26016): starting
14:47:32 (9816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
14:47:40 (9816): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:47:40 (9816): 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
13:25:45 (9816): C:/Windows/system32/cmd.exe exited; CPU time 79676.234375
13:25:45 (9816): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 902235359 bytes.
Dumping objects ->
{3835132} normal block at 0x000002BCC41D18A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x000002BCC41D1210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x000002BCC41D0AA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x000002BCC41D0B10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x000002BCC41D1440, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x000002BCC4344FE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x000002BCC281F590, 145 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) : {3835043} normal block at 0x000002BCC27C8130, 8 bytes long.
 Data: <   &#196;&#188;   > 00 00 1E C4 BC 02 00 00 
{3834495} normal block at 0x000002BCC281FCE0, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002BCC27C88B0, 8 bytes long.
 Data: <&#208;;=&#196;&#188;   > D0 3B 3D C4 BC 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002BCC27D2360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002BCC27D32A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002BCC27D38F0, 16 bytes long.
 Data: <8H}&#194;&#188;           > 38 48 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BCC27D40C0, 16 bytes long.
 Data: < H}&#194;&#188;           > 10 48 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BCC27CD810, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002BCC27D4070, 16 bytes long.
 Data: <&#232;G}&#194;&#188;           > E8 47 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BCC27D4020, 16 bytes long.
 Data: <&#192;G}&#194;&#188;           > C0 47 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BCC27D35D0, 16 bytes long.
 Data: < G}&#194;&#188;           > 98 47 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BCC27D3F80, 16 bytes long.
 Data: <pG}&#194;&#188;           > 70 47 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BCC27CED90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002BCC27D3760, 16 bytes long.
 Data: <82}&#194;&#188;           > 38 32 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BCC27CDAB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002BCC27D3EE0, 16 bytes long.
 Data: < 2}&#194;&#188;           > 10 32 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BCC27D3E90, 16 bytes long.
 Data: <&#232;1}&#194;&#188;           > E8 31 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BCC27D4250, 16 bytes long.
 Data: <&#192;1}&#194;&#188;           > C0 31 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BCC27D3A80, 16 bytes long.
 Data: < 1}&#194;&#188;           > 98 31 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BCC27D33A0, 16 bytes long.
 Data: <p1}&#194;&#188;           > 70 31 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BCC27D39E0, 16 bytes long.
 Data: <H1}&#194;&#188;           > 48 31 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BCC27CDB70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002BCC27D3FD0, 16 bytes long.
 Data: < 1}&#194;&#188;           > 20 31 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BCC27D3120, 320 bytes long.
 Data: <&#208;?}&#194;&#188;   p&#219;|&#194;&#188;   > D0 3F 7D C2 BC 02 00 00 70 DB 7C C2 BC 02 00 00 
{273} normal block at 0x000002BCC27D3B70, 16 bytes long.
 Data: <PG}&#194;&#188;           > 50 47 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BCC27D42A0, 16 bytes long.
 Data: <(G}&#194;&#188;           > 28 47 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BCC27CDB10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002BCC27D3C60, 16 bytes long.
 Data: < G}&#194;&#188;           > 00 47 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BCC27CDBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002BCC27D3C10, 16 bytes long.
 Data: <HF}&#194;&#188;           > 48 46 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BCC27D3850, 16 bytes long.
 Data: < F}&#194;&#188;           > 20 46 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BCC27D3D50, 16 bytes long.
 Data: <&#248;E}&#194;&#188;           > F8 45 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BCC27D3530, 16 bytes long.
 Data: <&#208;E}&#194;&#188;           > D0 45 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BCC27D3E40, 16 bytes long.
 Data: <&#168;E}&#194;&#188;           > A8 45 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BCC27D3F30, 16 bytes long.
 Data: < E}&#194;&#188;           > 80 45 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BCC27D3580, 16 bytes long.
 Data: <&#208;&#235;|&#194;&#188;           > D0 EB 7C C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BCC27CEBD0, 40 bytes long.
 Data: < 5}&#194;&#188;   &#224;O4&#196;&#188;   > 80 35 7D C2 BC 02 00 00 E0 4F 34 C4 BC 02 00 00 
{259} normal block at 0x000002BCC27D36C0, 16 bytes long.
 Data: <`E}&#194;&#188;           > 60 45 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BCC27D34E0, 16 bytes long.
 Data: <8E}&#194;&#188;           > 38 45 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002BCC27CD9F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002BCC27D3490, 16 bytes long.
 Data: < E}&#194;&#188;           > 10 45 7D C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002BCC27D4510, 992 bytes long.
 Data: < 4}&#194;&#188;   &#240;&#217;|&#194;&#188;   > 90 34 7D C2 BC 02 00 00 F0 D9 7C C2 BC 02 00 00 
{91} normal block at 0x000002BCC27CD570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002BCC27C8310, 16 bytes long.
 Data: <&#176;&#236;|&#194;&#188;           > B0 EC 7C C2 BC 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002BCC27CECB0, 40 bytes long.
 Data: < &#131;|&#194;&#188;   p&#213;|&#194;&#188;   > 10 83 7C C2 BC 02 00 00 70 D5 7C C2 BC 02 00 00 
{68} normal block at 0x000002BCC27C80E0, 16 bytes long.
 Data: < &#234;&#252;&#135;&#247;           > 80 EA FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BCC27C8680, 16 bytes long.
 Data: <@&#233;&#252;&#135;&#247;           > 40 E9 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BCC27C8540, 16 bytes long.
 Data: <&#248;W&#249;&#135;&#247;           > F8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BCC27C84A0, 16 bytes long.
 Data: <&#216;W&#249;&#135;&#247;           > D8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BCC27C8B80, 16 bytes long.
 Data: <P &#249;&#135;&#247;           > 50 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BCC27C8950, 16 bytes long.
 Data: <0 &#249;&#135;&#247;           > 30 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BCC27C8D10, 16 bytes long.
 Data: <&#224; &#249;&#135;&#247;           > E0 02 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BCC27C8630, 16 bytes long.
 Data: <  &#249;&#135;&#247;           > 10 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BCC27C8A40, 16 bytes long.
 Data: <p &#249;&#135;&#247;           > 70 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002BCC27C8AE0, 16 bytes long.
 Data: < &#192;&#247;&#135;&#247;           > 18 C0 F7 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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