Task 38627233

Name cdk8_A08_A17_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND2840_0
Workunit 31577238
Created 24 Apr 2026, 11:36:47 UTC
Sent 24 Apr 2026, 11:36:57 UTC
Report deadline 29 Apr 2026, 11:36:57 UTC
Received 24 Apr 2026, 20:23:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652229
Run time 3 hours 57 min 32 sec
CPU time 3 hours 57 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 59,039.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.08 GB
Peak swap size 10.77 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:38:05 (10416): wrapper (7.9.26016): starting
18:38:05 (10416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A17_0.pdb
QB_A08_A17_0.xml
QB_A08_A17.inpcrd
QB_A08_A17_input.yaml
QB_A08_A17.pdb
QB_A08_A17.prmtop
QB_A08_A17_sys.xml
run.bat
run.sh
18:38:07 (10416): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:38:07 (10416): 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
22:22:44 (10416): C:/Windows/system32/cmd.exe exited; CPU time 14252.859375
22:22:44 (10416): 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: 166942123 bytes.
Dumping objects ->
{3835456} normal block at 0x000001F5DE62C550, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001F5DE5D4920, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835434} normal block at 0x000001F5DE5D4FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835423} normal block at 0x000001F5DE5D4D10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835412} normal block at 0x000001F5DE5D4F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835381} normal block at 0x000001F5E03B6A20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835370} normal block at 0x000001F5E03CE260, 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) : {3835367} normal block at 0x000001F5DE5CDAB0, 8 bytes long.
 Data: <  &#200;&#222;&#245;   > 00 00 C8 DE F5 01 00 00 
{3834649} normal block at 0x000001F5E03CEF70, 102 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 0x000001F5DE5CDB50, 8 bytes long.
 Data: < YD&#224;&#245;   > 10 59 44 E0 F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F5DE5C0C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F5DE5C25C0, 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 0x000001F5DE5D5F10, 16 bytes long.
 Data: <&#168;g]&#222;&#245;           > A8 67 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F5DE5D5D30, 16 bytes long.
 Data: < g]&#222;&#245;           > 80 67 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F5DE5D0DB0, 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 0x000001F5DE5D5C40, 16 bytes long.
 Data: <Xg]&#222;&#245;           > 58 67 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F5DE5D5BF0, 16 bytes long.
 Data: <0g]&#222;&#245;           > 30 67 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F5DE5D5970, 16 bytes long.
 Data: < g]&#222;&#245;           > 08 67 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F5DE5D5920, 16 bytes long.
 Data: <&#224;f]&#222;&#245;           > E0 66 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F5DE5D4A00, 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 0x000001F5DE5D5CE0, 16 bytes long.
 Data: <&#216; ]&#222;&#245;           > D8 08 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F5DE5D1170, 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 0x000001F5DE5D5BA0, 16 bytes long.
 Data: <&#176; ]&#222;&#245;           > B0 08 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F5DE5D6190, 16 bytes long.
 Data: <  ]&#222;&#245;           > 88 08 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F5DE5D5B50, 16 bytes long.
 Data: <` ]&#222;&#245;           > 60 08 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F5DE5D5FB0, 16 bytes long.
 Data: <8 ]&#222;&#245;           > 38 08 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F5DE5D58D0, 16 bytes long.
 Data: <  ]&#222;&#245;           > 10 08 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F5DE5D54C0, 16 bytes long.
 Data: <&#232; ]&#222;&#245;           > E8 07 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F5DE5D12F0, 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 0x000001F5DE5D5B00, 16 bytes long.
 Data: <&#192; ]&#222;&#245;           > C0 07 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F5DE5D07C0, 320 bytes long.
 Data: < []&#222;&#245;   &#240; ]&#222;&#245;   > 00 5B 5D DE F5 01 00 00 F0 12 5D DE F5 01 00 00 
{274} normal block at 0x000001F5DE5D5880, 16 bytes long.
 Data: <&#192;f]&#222;&#245;           > C0 66 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F5DE5D57E0, 16 bytes long.
 Data: < f]&#222;&#245;           > 98 66 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F5DE5D1290, 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 0x000001F5DE5D5790, 16 bytes long.
 Data: <pf]&#222;&#245;           > 70 66 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F5DE5D1230, 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 0x000001F5DE5D62D0, 16 bytes long.
 Data: <&#184;e]&#222;&#245;           > B8 65 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F5DE5D5650, 16 bytes long.
 Data: < e]&#222;&#245;           > 90 65 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F5DE5D60F0, 16 bytes long.
 Data: <he]&#222;&#245;           > 68 65 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F5DE5D60A0, 16 bytes long.
 Data: <@e]&#222;&#245;           > 40 65 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F5DE5D5600, 16 bytes long.
 Data: < e]&#222;&#245;           > 18 65 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F5DE5D5560, 16 bytes long.
 Data: <&#240;d]&#222;&#245;           > F0 64 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F5DE5D5A60, 16 bytes long.
 Data: <&#160;L]&#222;&#245;           > A0 4C 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F5DE5D4CA0, 40 bytes long.
 Data: <`Z]&#222;&#245;    j;&#224;&#245;   > 60 5A 5D DE F5 01 00 00 20 6A 3B E0 F5 01 00 00 
{260} normal block at 0x000001F5DE5D5740, 16 bytes long.
 Data: <&#208;d]&#222;&#245;           > D0 64 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F5DE5D6230, 16 bytes long.
 Data: <&#168;d]&#222;&#245;           > A8 64 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F5DE5D0CF0, 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 0x000001F5DE5D56F0, 16 bytes long.
 Data: < d]&#222;&#245;           > 80 64 5D DE F5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F5DE5D6480, 992 bytes long.
 Data: <&#240;V]&#222;&#245;   &#240; ]&#222;&#245;   > F0 56 5D DE F5 01 00 00 F0 0C 5D DE F5 01 00 00 
{92} normal block at 0x000001F5DE5D0ED0, 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 0x000001F5DE5CDF10, 16 bytes long.
 Data: <&#176;&#223;[&#222;&#245;           > B0 DF 5B DE F5 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F5DE5BDFB0, 40 bytes long.
 Data: < &#223;\&#222;&#245;   &#208; ]&#222;&#245;   > 10 DF 5C DE F5 01 00 00 D0 0E 5D DE F5 01 00 00 
{69} normal block at 0x000001F5DE5CDA60, 16 bytes long.
 Data: < &#234;l&#238;&#246;           > 80 EA 6C EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F5DE5CDCE0, 16 bytes long.
 Data: <@&#233;l&#238;&#246;           > 40 E9 6C EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F5DE5CD240, 16 bytes long.
 Data: <&#248;Wi&#238;&#246;           > F8 57 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F5DE5CD470, 16 bytes long.
 Data: <&#216;Wi&#238;&#246;           > D8 57 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F5DE5CD5B0, 16 bytes long.
 Data: <P i&#238;&#246;           > 50 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F5DE5CD1A0, 16 bytes long.
 Data: <0 i&#238;&#246;           > 30 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F5DE5CD150, 16 bytes long.
 Data: <&#224; i&#238;&#246;           > E0 02 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F5DE5CD8D0, 16 bytes long.
 Data: <  i&#238;&#246;           > 10 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F5DE5CD510, 16 bytes long.
 Data: <p i&#238;&#246;           > 70 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F5DE5CD6A0, 16 bytes long.
 Data: < &#192;g&#238;&#246;           > 18 C0 67 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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