Task 38622383

Name CDK2_A08_A10_r0_4-QUICO_ATM_OpenFF_CDK2-2-6-RND4571_1
Workunit 31572429
Created 20 Apr 2026, 17:26:09 UTC
Sent 20 Apr 2026, 17:26:15 UTC
Report deadline 25 Apr 2026, 17:26:15 UTC
Received 21 Apr 2026, 0:09:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 3 hours 18 min 39 sec
CPU time 3 hours 18 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 831.19 MB
Peak swap size 19.33 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:55:13 (35028): wrapper (7.9.26016): starting
22:55:13 (35028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
22:55:15 (35028): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:55:15 (35028): 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
02:08:42 (35028): C:/Windows/system32/cmd.exe exited; CPU time 11919.046875
02:08:42 (35028): 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: 186418353 bytes.
Dumping objects ->
{3835250} normal block at 0x000001E15D21C2D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001E15D21BEE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001E15D21BC40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000001E15D21B7E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001E15D1F6E30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000001E15F02D690, 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) : {3835162} normal block at 0x000001E15D1ED4C0, 8 bytes long.
 Data: <  _]&#225;   > 00 00 5F 5D E1 01 00 00 
{3833959} normal block at 0x000001E15D1EDAB0, 8 bytes long.
 Data: <&#208;&#214; ]&#225;   > D0 D6 1D 5D E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E15D1E17A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E15D1DF690, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001E15D1F7570, 16 bytes long.
 Data: < &#131; ]&#225;           > 08 83 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E15D1F7A70, 16 bytes long.
 Data: <&#224;&#130; ]&#225;           > E0 82 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E15D1F0E20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001E15D1F7200, 16 bytes long.
 Data: <&#184;&#130; ]&#225;           > B8 82 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E15D1F7520, 16 bytes long.
 Data: < &#130; ]&#225;           > 90 82 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E15D1F7A20, 16 bytes long.
 Data: <h&#130; ]&#225;           > 68 82 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E15D1F76B0, 16 bytes long.
 Data: <@&#130; ]&#225;           > 40 82 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E15D1F6880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001E15D1F7CF0, 16 bytes long.
 Data: <X  ]&#225;           > 58 06 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E15D1F1000, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001E15D1F7C50, 16 bytes long.
 Data: <0  ]&#225;           > 30 06 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E15D1F7E80, 16 bytes long.
 Data: <   ]&#225;           > 08 06 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E15D1F7340, 16 bytes long.
 Data: <&#224;  ]&#225;           > E0 05 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E15D1F78E0, 16 bytes long.
 Data: <&#184;  ]&#225;           > B8 05 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E15D1F71B0, 16 bytes long.
 Data: <   ]&#225;           > 90 05 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E15D1F77F0, 16 bytes long.
 Data: <h  ]&#225;           > 68 05 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E15D1F0D60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001E15D1F7B60, 16 bytes long.
 Data: <@  ]&#225;           > 40 05 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E15D1F0540, 320 bytes long.
 Data: <`{ ]&#225;   `  ]&#225;   > 60 7B 1F 5D E1 01 00 00 60 0D 1F 5D E1 01 00 00 
{275} normal block at 0x000001E15D1F7890, 16 bytes long.
 Data: < &#130; ]&#225;           > 20 82 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E15D1F79D0, 16 bytes long.
 Data: <&#248;  ]&#225;           > F8 81 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E15D1F0DC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001E15D1F7840, 16 bytes long.
 Data: <&#208;  ]&#225;           > D0 81 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E15D1F1300, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001E15D1F74D0, 16 bytes long.
 Data: <   ]&#225;           > 18 81 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E15D1F7930, 16 bytes long.
 Data: <&#240;  ]&#225;           > F0 80 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E15D1F7700, 16 bytes long.
 Data: <&#200;  ]&#225;           > C8 80 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E15D1F7390, 16 bytes long.
 Data: <&#160;  ]&#225;           > A0 80 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E15D1F73E0, 16 bytes long.
 Data: <x  ]&#225;           > 78 80 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E15D1F7D90, 16 bytes long.
 Data: <P  ]&#225;           > 50 80 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E15D1F7980, 16 bytes long.
 Data: <@j ]&#225;           > 40 6A 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E15D1F6A40, 40 bytes long.
 Data: < y ]&#225;    &#214; _&#225;   > 80 79 1F 5D E1 01 00 00 90 D6 02 5F E1 01 00 00 
{261} normal block at 0x000001E15D1F7C00, 16 bytes long.
 Data: <0  ]&#225;           > 30 80 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E15D1F77A0, 16 bytes long.
 Data: <   ]&#225;           > 08 80 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E15D1F0B80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001E15D1F7480, 16 bytes long.
 Data: <&#224;  ]&#225;           > E0 7F 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E15D1F7FE0, 992 bytes long.
 Data: < t ]&#225;      ]&#225;   > 80 74 1F 5D E1 01 00 00 80 0B 1F 5D E1 01 00 00 
{93} normal block at 0x000001E15D1F1540, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001E15D1ED0B0, 16 bytes long.
 Data: <&#176;j ]&#225;           > B0 6A 1F 5D E1 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E15D1F6AB0, 40 bytes long.
 Data: <&#176;&#208; ]&#225;   @  ]&#225;   > B0 D0 1E 5D E1 01 00 00 40 15 1F 5D E1 01 00 00 
{70} normal block at 0x000001E15D1EDB50, 16 bytes long.
 Data: < &#234;&#205; &#247;           > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E15D1ED790, 16 bytes long.
 Data: <@&#233;&#205; &#247;           > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E15D1ED650, 16 bytes long.
 Data: <&#248;W&#202; &#247;           > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E15D1ED150, 16 bytes long.
 Data: <&#216;W&#202; &#247;           > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E15D1EDC90, 16 bytes long.
 Data: <P &#202; &#247;           > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E15D1ED1A0, 16 bytes long.
 Data: <0 &#202; &#247;           > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E15D1ED8D0, 16 bytes long.
 Data: <&#224; &#202; &#247;           > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E15D1ED600, 16 bytes long.
 Data: <  &#202; &#247;           > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E15D1ECDE0, 16 bytes long.
 Data: <p &#202; &#247;           > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E15D1ECE30, 16 bytes long.
 Data: < &#192;&#200; &#247;           > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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