Task 38607037

Name CDK2_A03_A02_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND4924_1
Workunit 31560714
Created 14 Apr 2026, 8:32:57 UTC
Sent 14 Apr 2026, 8:33:18 UTC
Report deadline 19 Apr 2026, 8:33:18 UTC
Received 14 Apr 2026, 22:45:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651493
Run time 11 hours 57 min 45 sec
CPU time 11 hours 57 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,566.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 638.68 MB
Peak swap size 5.36 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:41:21 (22312): wrapper (7.9.26016): starting
18:41:22 (22312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
18:41:25 (22312): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:41:25 (22312): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
08:42:15 (22312): C:/Windows/system32/cmd.exe exited; CPU time 43065.703125
08:42:15 (22312): 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: 655698917 bytes.
Dumping objects ->
{3835188} normal block at 0x0000020A873F6DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x0000020A873F66B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x0000020A873F6560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835155} normal block at 0x0000020A873F68E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x0000020A873F6330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835113} normal block at 0x0000020A88E6C410, 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) : {3835100} normal block at 0x0000020A873C57B0, 8 bytes long.
 Data: <  &#197;     > 00 00 C5 88 0A 02 00 00 
{3833943} normal block at 0x0000020A873C5760, 8 bytes long.
 Data: <0&#228;&#220;     > 30 E4 DC 88 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000020A873D1AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020A873B5C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000020A873D31A0, 16 bytes long.
 Data: <x==&#135;            > 78 3D 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020A873D2ED0, 16 bytes long.
 Data: <P==&#135;            > 50 3D 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020A873CB900, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000020A873D3510, 16 bytes long.
 Data: <(==&#135;            > 28 3D 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020A873D3150, 16 bytes long.
 Data: < ==&#135;            > 00 3D 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020A873D34C0, 16 bytes long.
 Data: <&#216;<=&#135;            > D8 3C 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020A873D2930, 16 bytes long.
 Data: <&#176;<=&#135;            > B0 3C 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020A873CA100, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000020A873D28E0, 16 bytes long.
 Data: <&#184;[;&#135;            > B8 5B 3B 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020A873CBBA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000020A873D3100, 16 bytes long.
 Data: < [;&#135;            > 90 5B 3B 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020A873D30B0, 16 bytes long.
 Data: <h[;&#135;            > 68 5B 3B 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020A873D32E0, 16 bytes long.
 Data: <@[;&#135;            > 40 5B 3B 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020A873D2F70, 16 bytes long.
 Data: < [;&#135;            > 18 5B 3B 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020A873D3830, 16 bytes long.
 Data: <&#240;Z;&#135;            > F0 5A 3B 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020A873D3380, 16 bytes long.
 Data: <&#200;Z;&#135;            > C8 5A 3B 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020A873CB480, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000020A873D3330, 16 bytes long.
 Data: <&#160;Z;&#135;            > A0 5A 3B 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020A873B5AA0, 320 bytes long.
 Data: <03=&#135;     &#180;<&#135;    > 30 33 3D 87 0A 02 00 00 80 B4 3C 87 0A 02 00 00 
{267} normal block at 0x0000020A873D3060, 16 bytes long.
 Data: < <=&#135;            > 90 3C 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020A873D3790, 16 bytes long.
 Data: <h<=&#135;            > 68 3C 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020A873CBA80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000020A873D3010, 16 bytes long.
 Data: <@<=&#135;            > 40 3C 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020A873CC260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000020A873D37E0, 16 bytes long.
 Data: < ;=&#135;            > 88 3B 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020A873D3470, 16 bytes long.
 Data: <`;=&#135;            > 60 3B 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020A873D3740, 16 bytes long.
 Data: <8;=&#135;            > 38 3B 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020A873D2C50, 16 bytes long.
 Data: < ;=&#135;            > 10 3B 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020A873D2980, 16 bytes long.
 Data: <&#232;:=&#135;            > E8 3A 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020A873D3290, 16 bytes long.
 Data: <&#192;:=&#135;            > C0 3A 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020A873D2CA0, 16 bytes long.
 Data: <`&#165;<&#135;            > 60 A5 3C 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020A873CA560, 40 bytes long.
 Data: <&#160;,=&#135;     &#196;&#230;     > A0 2C 3D 87 0A 02 00 00 10 C4 E6 88 0A 02 00 00 
{253} normal block at 0x0000020A873D2C00, 16 bytes long.
 Data: <&#160;:=&#135;            > A0 3A 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020A873D35B0, 16 bytes long.
 Data: <x:=&#135;            > 78 3A 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000020A873CC020, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000020A873D2B10, 16 bytes long.
 Data: <P:=&#135;            > 50 3A 3D 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000020A873D3A50, 992 bytes long.
 Data: < +=&#135;     &#192;<&#135;    > 10 2B 3D 87 0A 02 00 00 20 C0 3C 87 0A 02 00 00 
{85} normal block at 0x0000020A873CBEA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x0000020A873C5850, 16 bytes long.
 Data: <&#208;&#165;<&#135;            > D0 A5 3C 87 0A 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000020A873CA5D0, 40 bytes long.
 Data: <PX<&#135;    &#160;&#190;<&#135;    > 50 58 3C 87 0A 02 00 00 A0 BE 3C 87 0A 02 00 00 
{62} normal block at 0x0000020A873C5A30, 16 bytes long.
 Data: < &#234;~&#242;&#246;           > 80 EA 7E F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020A873C5A80, 16 bytes long.
 Data: <@&#233;~&#242;&#246;           > 40 E9 7E F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020A873C5710, 16 bytes long.
 Data: <&#248;W{&#242;&#246;           > F8 57 7B F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020A873C5580, 16 bytes long.
 Data: <&#216;W{&#242;&#246;           > D8 57 7B F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020A873C5AD0, 16 bytes long.
 Data: <P {&#242;&#246;           > 50 04 7B F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020A873C60C0, 16 bytes long.
 Data: <0 {&#242;&#246;           > 30 04 7B F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020A873C53F0, 16 bytes long.
 Data: <&#224; {&#242;&#246;           > E0 02 7B F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020A873C5E40, 16 bytes long.
 Data: <  {&#242;&#246;           > 10 04 7B F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000020A873C5440, 16 bytes long.
 Data: <p {&#242;&#246;           > 70 04 7B F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000020A873C5800, 16 bytes long.
 Data: < &#192;y&#242;&#246;           > 18 C0 79 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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