Task 38642697

Name cdk8_A19_A03_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-4-6-RND0059_0
Workunit 31589368
Created 6 May 2026, 18:50:35 UTC
Sent 6 May 2026, 18:50:39 UTC
Report deadline 11 May 2026, 18:50:39 UTC
Received 7 May 2026, 15:19:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596137
Run time 10 hours 32 min 54 sec
CPU time 10 hours 31 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,672.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 918.26 MB
Peak swap size 4.19 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:46:03 (452128): wrapper (7.9.26016): starting
06:46:03 (452128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A03_0.pdb
QB_A19_A03_0.xml
QB_A19_A03.inpcrd
QB_A19_A03_input.yaml
QB_A19_A03.pdb
QB_A19_A03.prmtop
QB_A19_A03_sys.xml
run.bat
run.sh
06:46:05 (452128): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:46:05 (452128): 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
17:17:35 (452128): C:/Windows/system32/cmd.exe exited; CPU time 37876.062500
17:17:35 (452128): 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: 420990029 bytes.
Dumping objects ->
{3835186} normal block at 0x0000014926DC5D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000014926DC61E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x0000014926DC6170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835153} normal block at 0x0000014926DC6100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x00000149251CB4F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835111} normal block at 0x0000014926CDB850, 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) : {3835098} normal block at 0x00000149251C6580, 8 bytes long.
 Data: <  &#172;&I   > 00 00 AC 26 49 01 00 00 
{3833953} normal block at 0x00000149251C6530, 8 bytes long.
 Data: <&#224;G&#220;&I   > E0 47 DC 26 49 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000149251D1020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000149251BAD90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000149251D2010, 16 bytes long.
 Data: <X6 %I           > 58 36 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000149251D1FC0, 16 bytes long.
 Data: <06 %I           > 30 36 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000149251CCB90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000149251D2A60, 16 bytes long.
 Data: < 6 %I           > 08 36 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000149251D2830, 16 bytes long.
 Data: <&#224;5 %I           > E0 35 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000149251D2B00, 16 bytes long.
 Data: <&#184;5 %I           > B8 35 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000149251D27E0, 16 bytes long.
 Data: < 5 %I           > 90 35 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000149251CB410, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000149251D29C0, 16 bytes long.
 Data: <X&#196; %I           > 58 C4 1C 25 49 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000149251CC9B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000149251D2790, 16 bytes long.
 Data: <0&#196; %I           > 30 C4 1C 25 49 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000149251D28D0, 16 bytes long.
 Data: < &#196; %I           > 08 C4 1C 25 49 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000149251D2EC0, 16 bytes long.
 Data: <&#224;&#195; %I           > E0 C3 1C 25 49 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000149251D2E70, 16 bytes long.
 Data: <&#184;&#195; %I           > B8 C3 1C 25 49 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000149251D26A0, 16 bytes long.
 Data: < &#195; %I           > 90 C3 1C 25 49 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000149251D2100, 16 bytes long.
 Data: <h&#195; %I           > 68 C3 1C 25 49 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000149251CC830, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000149251D24C0, 16 bytes long.
 Data: <@&#195; %I           > 40 C3 1C 25 49 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000149251CC340, 320 bytes long.
 Data: <&#192;$ %I   0&#200; %I   > C0 24 1D 25 49 01 00 00 30 C8 1C 25 49 01 00 00 
{272} normal block at 0x00000149251D2470, 16 bytes long.
 Data: <p5 %I           > 70 35 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000149251D2290, 16 bytes long.
 Data: <H5 %I           > 48 35 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000149251CC530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000149251D2E20, 16 bytes long.
 Data: < 5 %I           > 20 35 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000149251CD250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000149251D23D0, 16 bytes long.
 Data: <h4 %I           > 68 34 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000149251D2650, 16 bytes long.
 Data: <@4 %I           > 40 34 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000149251D20B0, 16 bytes long.
 Data: < 4 %I           > 18 34 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000149251D2420, 16 bytes long.
 Data: <&#240;3 %I           > F0 33 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000149251D2BA0, 16 bytes long.
 Data: <&#200;3 %I           > C8 33 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000149251D2740, 16 bytes long.
 Data: <&#160;3 %I           > A0 33 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000149251D2DD0, 16 bytes long.
 Data: <&#160;&#179; %I           > A0 B3 1C 25 49 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000149251CB3A0, 40 bytes long.
 Data: <&#208;- %I   P&#184;&#205;&I   > D0 2D 1D 25 49 01 00 00 50 B8 CD 26 49 01 00 00 
{258} normal block at 0x00000149251D2D30, 16 bytes long.
 Data: < 3 %I           > 80 33 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000149251D2C90, 16 bytes long.
 Data: <X3 %I           > 58 33 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000149251CD190, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000149251D2600, 16 bytes long.
 Data: <03 %I           > 30 33 1D 25 49 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000149251D3330, 992 bytes long.
 Data: < & %I    &#209; %I   > 00 26 1D 25 49 01 00 00 90 D1 1C 25 49 01 00 00 
{90} normal block at 0x00000149251CCDD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000149251C64E0, 16 bytes long.
 Data: <@&#182; %I           > 40 B6 1C 25 49 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000149251CB640, 40 bytes long.
 Data: <&#224;d %I   &#208;&#205; %I   > E0 64 1C 25 49 01 00 00 D0 CD 1C 25 49 01 00 00 
{67} normal block at 0x00000149251C6E40, 16 bytes long.
 Data: < &#234;\&#184;&#247;           > 80 EA 5C B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000149251C6350, 16 bytes long.
 Data: <@&#233;\&#184;&#247;           > 40 E9 5C B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000149251C6800, 16 bytes long.
 Data: <&#248;WY&#184;&#247;           > F8 57 59 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000149251C6EE0, 16 bytes long.
 Data: <&#216;WY&#184;&#247;           > D8 57 59 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000149251C6A80, 16 bytes long.
 Data: <P Y&#184;&#247;           > 50 04 59 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000149251C7110, 16 bytes long.
 Data: <0 Y&#184;&#247;           > 30 04 59 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000149251C6FD0, 16 bytes long.
 Data: <&#224; Y&#184;&#247;           > E0 02 59 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000149251C6DA0, 16 bytes long.
 Data: <  Y&#184;&#247;           > 10 04 59 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000149251C6710, 16 bytes long.
 Data: <p Y&#184;&#247;           > 70 04 59 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000149251C71B0, 16 bytes long.
 Data: < &#192;W&#184;&#247;           > 18 C0 57 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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