Task 38644498

Name shp2_A20_A14_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND0988_0
Workunit 31590037
Created 8 May 2026, 19:19:26 UTC
Sent 8 May 2026, 19:19:28 UTC
Report deadline 13 May 2026, 19:19:28 UTC
Received 8 May 2026, 23:19:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648534
Run time 3 hours 59 min
CPU time 3 hours 59 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,779.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 920.44 MB
Peak swap size 8.83 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:21:26 (18116): wrapper (7.9.26016): starting
21:21:26 (18116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A14_0.pdb
QB_A20_A14_0.xml
QB_A20_A14.inpcrd
QB_A20_A14_input.yaml
QB_A20_A14.pdb
QB_A20_A14.prmtop
QB_A20_A14_sys.xml
run.bat
run.sh
21:21:27 (18116): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:21:27 (18116): 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
01:19:16 (18116): C:/Windows/system32/cmd.exe exited; CPU time 14340.421875
01:19:16 (18116): 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: 226945381 bytes.
Dumping objects ->
{3835244} normal block at 0x000001C80D0CF150, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001C80D0CE970, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001C80D0CE900, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835211} normal block at 0x000001C80B3962E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000001C80B396190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835169} normal block at 0x000001C80D11CB90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x000001C80D12FB60, 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) : {3835155} normal block at 0x000001C80B38E3C0, 8 bytes long.
 Data: <  &#155; &#200;   > 00 00 9B 0B C8 01 00 00 
{3834547} normal block at 0x000001C80D12F740, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001C80B38E2D0, 8 bytes long.
 Data: <&#208;&#236;7 &#200;   > D0 EC 37 0B C8 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C80B381F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C80B383410, 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 0x000001C80B3977C0, 16 bytes long.
 Data: <&#168;{9 &#200;           > A8 7B 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C80B397770, 16 bytes long.
 Data: < {9 &#200;           > 80 7B 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C80B391C00, 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 0x000001C80B397310, 16 bytes long.
 Data: <X{9 &#200;           > 58 7B 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C80B396D20, 16 bytes long.
 Data: <0{9 &#200;           > 30 7B 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C80B397540, 16 bytes long.
 Data: < {9 &#200;           > 08 7B 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C80B3975E0, 16 bytes long.
 Data: <&#224;z9 &#200;           > E0 7A 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C80B396430, 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 0x000001C80B397680, 16 bytes long.
 Data: < &#253;7 &#200;           > 98 FD 37 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C80B391F60, 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 0x000001C80B396AF0, 16 bytes long.
 Data: <p&#253;7 &#200;           > 70 FD 37 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C80B396C30, 16 bytes long.
 Data: <H&#253;7 &#200;           > 48 FD 37 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C80B396E60, 16 bytes long.
 Data: < &#253;7 &#200;           > 20 FD 37 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C80B396E10, 16 bytes long.
 Data: <&#248;&#252;7 &#200;           > F8 FC 37 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C80B396AA0, 16 bytes long.
 Data: <&#208;&#252;7 &#200;           > D0 FC 37 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C80B3974A0, 16 bytes long.
 Data: <&#168;&#252;7 &#200;           > A8 FC 37 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C80B391CC0, 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 0x000001C80B396CD0, 16 bytes long.
 Data: < &#252;7 &#200;           > 80 FC 37 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C80B37FC80, 320 bytes long.
 Data: <&#208;l9 &#200;   &#192; 9 &#200;   > D0 6C 39 0B C8 01 00 00 C0 1C 39 0B C8 01 00 00 
{277} normal block at 0x000001C80B396FF0, 16 bytes long.
 Data: <&#192;z9 &#200;           > C0 7A 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C80B397720, 16 bytes long.
 Data: < z9 &#200;           > 98 7A 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C80B391B40, 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 0x000001C80B397400, 16 bytes long.
 Data: <pz9 &#200;           > 70 7A 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C80B392020, 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 0x000001C80B396FA0, 16 bytes long.
 Data: <&#184;y9 &#200;           > B8 79 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C80B3973B0, 16 bytes long.
 Data: < y9 &#200;           > 90 79 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C80B396B90, 16 bytes long.
 Data: <hy9 &#200;           > 68 79 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C80B396D70, 16 bytes long.
 Data: <@y9 &#200;           > 40 79 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C80B3969B0, 16 bytes long.
 Data: < y9 &#200;           > 18 79 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C80B3968C0, 16 bytes long.
 Data: <&#240;x9 &#200;           > F0 78 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C80B396F50, 16 bytes long.
 Data: < b9 &#200;           > 00 62 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C80B396200, 40 bytes long.
 Data: <Po9 &#200;    &#203;  &#200;   > 50 6F 39 0B C8 01 00 00 90 CB 11 0D C8 01 00 00 
{263} normal block at 0x000001C80B397590, 16 bytes long.
 Data: <&#208;x9 &#200;           > D0 78 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C80B397360, 16 bytes long.
 Data: <&#168;x9 &#200;           > A8 78 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C80B391D20, 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 0x000001C80B396BE0, 16 bytes long.
 Data: < x9 &#200;           > 80 78 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C80B397880, 992 bytes long.
 Data: <&#224;k9 &#200;     9 &#200;   > E0 6B 39 0B C8 01 00 00 20 1D 39 0B C8 01 00 00 
{95} normal block at 0x000001C80B3921A0, 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 0x000001C80B38E460, 16 bytes long.
 Data: <&#192;c9 &#200;           > C0 63 39 0B C8 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C80B3963C0, 40 bytes long.
 Data: <`&#228;8 &#200;   &#160;!9 &#200;   > 60 E4 38 0B C8 01 00 00 A0 21 39 0B C8 01 00 00 
{72} normal block at 0x000001C80B38ED20, 16 bytes long.
 Data: < &#234;&#253; &#247;           > 80 EA FD 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C80B38E280, 16 bytes long.
 Data: <@&#233;&#253; &#247;           > 40 E9 FD 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C80B38E820, 16 bytes long.
 Data: <&#248;W&#250; &#247;           > F8 57 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C80B38E780, 16 bytes long.
 Data: <&#216;W&#250; &#247;           > D8 57 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C80B38E910, 16 bytes long.
 Data: <P &#250; &#247;           > 50 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C80B38E1E0, 16 bytes long.
 Data: <0 &#250; &#247;           > 30 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C80B38EC80, 16 bytes long.
 Data: <&#224; &#250; &#247;           > E0 02 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C80B38E230, 16 bytes long.
 Data: <  &#250; &#247;           > 10 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C80B38EC30, 16 bytes long.
 Data: <p &#250; &#247;           > 70 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C80B38E7D0, 16 bytes long.
 Data: < &#192;&#248; &#247;           > 18 C0 F8 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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