Task 38640924

Name cdk8_A26_A01_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-5-6-RND0252_0
Workunit 31588201
Created 2 May 2026, 1:45:31 UTC
Sent 2 May 2026, 1:45:35 UTC
Report deadline 7 May 2026, 1:45:35 UTC
Received 2 May 2026, 14:27:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613742
Run time 7 hours 4 min 57 sec
CPU time 7 hours 4 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,171.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 942.70 MB
Peak swap size 5.84 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:25:31 (14256): wrapper (7.9.26016): starting
10:25:31 (14256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A01_0.pdb
QB_A26_A01_0.xml
QB_A26_A01.inpcrd
QB_A26_A01_input.yaml
QB_A26_A01.pdb
QB_A26_A01.prmtop
QB_A26_A01_sys.xml
run.bat
run.sh
10:25:33 (14256): Library/usr/bin/tar.exe exited; CPU time 0.765625
10:25:33 (14256): 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
17:26:16 (14256): C:/Windows/system32/cmd.exe exited; CPU time 25497.218750
17:26:16 (14256): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 331459175 bytes.
Dumping objects ->
{3835233} normal block at 0x000002034C190ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000002034C191020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000002034C190FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x000002034C190CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000002034C190840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x000002034C28B740, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000002034A807210, 140 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) : {3835144} normal block at 0x000002034A7BB7D0, 8 bytes long.
 Data: <  oJ    > 00 00 6F 4A 03 02 00 00 
{3834542} normal block at 0x000002034A806510, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002034A7BAF60, 8 bytes long.
 Data: <@LzJ    > 40 4C 7A 4A 03 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002034A7A4520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002034A7A6350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002034A7BB5A0, 16 bytes long.
 Data: <&#200;&#191;{J            > C8 BF 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002034A7BB550, 16 bytes long.
 Data: <&#160;&#191;{J            > A0 BF 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002034A7B7A80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002034A7BB500, 16 bytes long.
 Data: <x&#191;{J            > 78 BF 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002034A7BB4B0, 16 bytes long.
 Data: <P&#191;{J            > 50 BF 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002034A7BB910, 16 bytes long.
 Data: <(&#191;{J            > 28 BF 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002034A7BB460, 16 bytes long.
 Data: < &#191;{J            > 00 BF 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002034A7B6C30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002034A7BB640, 16 bytes long.
 Data: <&#200;AzJ            > C8 41 7A 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002034A7B7480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002034A7BB370, 16 bytes long.
 Data: <&#160;AzJ            > A0 41 7A 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002034A7BB280, 16 bytes long.
 Data: <xAzJ            > 78 41 7A 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002034A7BB320, 16 bytes long.
 Data: <PAzJ            > 50 41 7A 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002034A7BB3C0, 16 bytes long.
 Data: <(AzJ            > 28 41 7A 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002034A7BB960, 16 bytes long.
 Data: < AzJ            > 00 41 7A 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002034A7BB230, 16 bytes long.
 Data: <&#216;@zJ            > D8 40 7A 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002034A7B6EE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002034A7BB1E0, 16 bytes long.
 Data: <&#176;@zJ            > B0 40 7A 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002034A7A40B0, 320 bytes long.
 Data: <&#224;&#177;{J    &#224;n{J    > E0 B1 7B 4A 03 02 00 00 E0 6E 7B 4A 03 02 00 00 
{274} normal block at 0x000002034A7BB190, 16 bytes long.
 Data: <&#224;&#190;{J            > E0 BE 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002034A7BB050, 16 bytes long.
 Data: <&#184;&#190;{J            > B8 BE 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002034A7B7600, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002034A7BB000, 16 bytes long.
 Data: < &#190;{J            > 90 BE 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002034A7B7D20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002034A7BAF10, 16 bytes long.
 Data: <&#216;&#189;{J            > D8 BD 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002034A7BAEC0, 16 bytes long.
 Data: <&#176;&#189;{J            > B0 BD 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002034A7BAE70, 16 bytes long.
 Data: < &#189;{J            > 88 BD 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002034A7BAD80, 16 bytes long.
 Data: <`&#189;{J            > 60 BD 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002034A7BAFB0, 16 bytes long.
 Data: <8&#189;{J            > 38 BD 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002034A7BBC30, 16 bytes long.
 Data: < &#189;{J            > 10 BD 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002034A7BBBE0, 16 bytes long.
 Data: < i{J            > 20 69 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002034A7B6920, 40 bytes long.
 Data: <&#224;&#187;{J    @&#183;(L    > E0 BB 7B 4A 03 02 00 00 40 B7 28 4C 03 02 00 00 
{260} normal block at 0x000002034A7BB8C0, 16 bytes long.
 Data: <&#240;&#188;{J            > F0 BC 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002034A7BADD0, 16 bytes long.
 Data: <&#200;&#188;{J            > C8 BC 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002034A7B6E20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002034A7BAD30, 16 bytes long.
 Data: <&#160;&#188;{J            > A0 BC 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002034A7BBCA0, 992 bytes long.
 Data: <0&#173;{J     n{J    > 30 AD 7B 4A 03 02 00 00 20 6E 7B 4A 03 02 00 00 
{92} normal block at 0x000002034A7B7420, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002034A7AF930, 16 bytes long.
 Data: < m{J            > 10 6D 7B 4A 03 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002034A7B6D10, 40 bytes long.
 Data: <0&#249;zJ     t{J    > 30 F9 7A 4A 03 02 00 00 20 74 7B 4A 03 02 00 00 
{69} normal block at 0x000002034A7AF700, 16 bytes long.
 Data: < &#234; &#193;&#247;           > 80 EA 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002034A7AFA70, 16 bytes long.
 Data: <@&#233; &#193;&#247;           > 40 E9 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002034A7AF660, 16 bytes long.
 Data: <&#248;W &#193;&#247;           > F8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002034A7AF5C0, 16 bytes long.
 Data: <&#216;W &#193;&#247;           > D8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002034A7AFB10, 16 bytes long.
 Data: <P  &#193;&#247;           > 50 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002034A7AF4D0, 16 bytes long.
 Data: <0  &#193;&#247;           > 30 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002034A7AF8E0, 16 bytes long.
 Data: <&#224;  &#193;&#247;           > E0 02 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002034A7AF7A0, 16 bytes long.
 Data: <   &#193;&#247;           > 10 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002034A7AFCF0, 16 bytes long.
 Data: <p  &#193;&#247;           > 70 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002034A7AFDE0, 16 bytes long.
 Data: < &#192; &#193;&#247;           > 18 C0 12 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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