Task 38619268

Name CDK2_A06_A01_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-2-6-RND9175_1
Workunit 31570647
Created 18 Apr 2026, 20:16:25 UTC
Sent 18 Apr 2026, 20:16:31 UTC
Report deadline 23 Apr 2026, 20:16:31 UTC
Received 20 Apr 2026, 12:31:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549134
Run time 1 days 2 hours 26 min 44 sec
CPU time 23 hours 23 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,152.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 774.74 MB
Peak swap size 6.96 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:14:34 (34648): wrapper (7.9.26016): starting
20:14:34 (34648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
20:14:37 (34648): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:14:37 (34648): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
23:05:32 (34648): C:/Windows/system32/cmd.exe exited; CPU time 84225.375000
23:05:32 (34648): 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: 1900571665 bytes.
Dumping objects ->
{3835313} normal block at 0x000001844C727210, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x000001844C726950, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000001844C726790, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835280} normal block at 0x000001844C726BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000001844C726720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835238} normal block at 0x000001844E1F62A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001844E20EC60, 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) : {3835224} normal block at 0x000001844C6F7C00, 8 bytes long.
 Data: <  kL&#132;   > 00 00 6B 4C 84 01 00 00 
{3834581} normal block at 0x000001844E20E630, 102 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 0x000001844C6F7A70, 8 bytes long.
 Data: <&#224;&#172;nL&#132;   > E0 AC 6E 4C 84 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001844C700DB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001844C6E62C0, 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 0x000001844C702390, 16 bytes long.
 Data: < CpL&#132;           > 98 43 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001844C7027F0, 16 bytes long.
 Data: <pCpL&#132;           > 70 43 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001844C6FC8A0, 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 0x000001844C7020C0, 16 bytes long.
 Data: <HCpL&#132;           > 48 43 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001844C7021B0, 16 bytes long.
 Data: < CpL&#132;           > 20 43 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001844C702750, 16 bytes long.
 Data: <&#248;BpL&#132;           > F8 42 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001844C702020, 16 bytes long.
 Data: <&#208;BpL&#132;           > D0 42 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001844C6FE560, 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 0x000001844C7022F0, 16 bytes long.
 Data: <XbnL&#132;           > 58 62 6E 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001844C6FC780, 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 0x000001844C7022A0, 16 bytes long.
 Data: <0bnL&#132;           > 30 62 6E 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001844C702430, 16 bytes long.
 Data: < bnL&#132;           > 08 62 6E 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001844C701CB0, 16 bytes long.
 Data: <&#224;anL&#132;           > E0 61 6E 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001844C702340, 16 bytes long.
 Data: <&#184;anL&#132;           > B8 61 6E 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001844C701DA0, 16 bytes long.
 Data: < anL&#132;           > 90 61 6E 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001844C701C10, 16 bytes long.
 Data: <hanL&#132;           > 68 61 6E 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001844C6FC600, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{275} normal block at 0x000001844C7026B0, 16 bytes long.
 Data: <@anL&#132;           > 40 61 6E 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001844C6E6140, 320 bytes long.
 Data: <&#176;&pL&#132;    &#198;oL&#132;   > B0 26 70 4C 84 01 00 00 00 C6 6F 4C 84 01 00 00 
{273} normal block at 0x000001844C702B10, 16 bytes long.
 Data: <&#176;BpL&#132;           > B0 42 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001844C702200, 16 bytes long.
 Data: < BpL&#132;           > 88 42 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001844C6FBE80, 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 0x000001844C702930, 16 bytes long.
 Data: <`BpL&#132;           > 60 42 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001844C6FC5A0, 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 0x000001844C702250, 16 bytes long.
 Data: <&#168;ApL&#132;           > A8 41 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001844C702610, 16 bytes long.
 Data: < ApL&#132;           > 80 41 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001844C702570, 16 bytes long.
 Data: <XApL&#132;           > 58 41 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001844C701BC0, 16 bytes long.
 Data: <0ApL&#132;           > 30 41 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001844C7025C0, 16 bytes long.
 Data: < ApL&#132;           > 08 41 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001844C702110, 16 bytes long.
 Data: <&#224;@pL&#132;           > E0 40 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001844C702160, 16 bytes long.
 Data: <&#176;&#230;oL&#132;           > B0 E6 6F 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001844C6FE6B0, 40 bytes long.
 Data: <`!pL&#132;   &#160;b N&#132;   > 60 21 70 4C 84 01 00 00 A0 62 1F 4E 84 01 00 00 
{259} normal block at 0x000001844C701F80, 16 bytes long.
 Data: <&#192;@pL&#132;           > C0 40 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001844C701FD0, 16 bytes long.
 Data: < @pL&#132;           > 98 40 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001844C6FC4E0, 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 0x000001844C7028E0, 16 bytes long.
 Data: <p@pL&#132;           > 70 40 70 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001844C704070, 992 bytes long.
 Data: <&#224;(pL&#132;   &#224;&#196;oL&#132;   > E0 28 70 4C 84 01 00 00 E0 C4 6F 4C 84 01 00 00 
{91} normal block at 0x000001844C6FC7E0, 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 0x000001844C6F7250, 16 bytes long.
 Data: <&#224;&#225;oL&#132;           > E0 E1 6F 4C 84 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001844C6FE1E0, 40 bytes long.
 Data: <ProL&#132;   &#224;&#199;oL&#132;   > 50 72 6F 4C 84 01 00 00 E0 C7 6F 4C 84 01 00 00 
{68} normal block at 0x000001844C6F7C50, 16 bytes long.
 Data: < &#234;ac&#246;           > 80 EA 61 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001844C6F77F0, 16 bytes long.
 Data: <@&#233;ac&#246;           > 40 E9 61 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001844C6F7200, 16 bytes long.
 Data: <&#248;W^c&#246;           > F8 57 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001844C6F7AC0, 16 bytes long.
 Data: <&#216;W^c&#246;           > D8 57 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001844C6F6F30, 16 bytes long.
 Data: <P ^c&#246;           > 50 04 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001844C6F7BB0, 16 bytes long.
 Data: <0 ^c&#246;           > 30 04 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001844C6F73E0, 16 bytes long.
 Data: <&#224; ^c&#246;           > E0 02 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001844C6F7160, 16 bytes long.
 Data: <  ^c&#246;           > 10 04 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001844C6F7930, 16 bytes long.
 Data: <p ^c&#246;           > 70 04 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001844C6F7840, 16 bytes long.
 Data: < &#192;\c&#246;           > 18 C0 5C 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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