Task 38611876

Name CDK2_A09_A10_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-4-6-RND9671_0
Workunit 31564550
Created 16 Apr 2026, 0:25:19 UTC
Sent 16 Apr 2026, 0:25:28 UTC
Report deadline 21 Apr 2026, 0:25:28 UTC
Received 16 Apr 2026, 17:03:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610900
Run time 12 hours 0 min 15 sec
CPU time 10 hours 59 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,992.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 852.43 MB
Peak swap size 10.05 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
01:03:41 (59928): wrapper (7.9.26016): starting
01:03:41 (59928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
01:03:43 (59928): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:03:43 (59928): 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
13:03:05 (59928): C:/Windows/system32/cmd.exe exited; CPU time 39598.406250
13:03:05 (59928): 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: 956541923 bytes.
Dumping objects ->
{3835498} normal block at 0x0000023DFDC15E80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x0000023DFDC15E10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x0000023DFDC16350, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835465} normal block at 0x0000023DFDC15DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835454} normal block at 0x0000023DFDC15D30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835423} normal block at 0x0000023DFF906520, 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) : {3835410} normal block at 0x0000023DFDC16940, 8 bytes long.
 Data: <  &#188;&#253;=   > 00 00 BC FD 3D 02 00 00 
{3833957} normal block at 0x0000023DFDBFCB00, 8 bytes long.
 Data: <&#160;&#213;&#191;&#253;=   > A0 D5 BF FD 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023DFDC00D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023DFDC020B0, 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 0x0000023DFDC12AF0, 16 bytes long.
 Data: <(t&#193;&#253;=           > 28 74 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023DFDC130E0, 16 bytes long.
 Data: < t&#193;&#253;=           > 00 74 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023DFDC11A80, 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 0x0000023DFDC13090, 16 bytes long.
 Data: <&#216;s&#193;&#253;=           > D8 73 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023DFDC131D0, 16 bytes long.
 Data: <&#176;s&#193;&#253;=           > B0 73 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023DFDC13040, 16 bytes long.
 Data: < s&#193;&#253;=           > 88 73 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023DFDC12FF0, 16 bytes long.
 Data: <`s&#193;&#253;=           > 60 73 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023DFDC15F60, 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 0x0000023DFDC12D20, 16 bytes long.
 Data: <X&#179;&#191;&#253;=           > 58 B3 BF FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023DFDC12140, 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 0x0000023DFDC12B90, 16 bytes long.
 Data: <0&#179;&#191;&#253;=           > 30 B3 BF FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023DFDC12CD0, 16 bytes long.
 Data: < &#179;&#191;&#253;=           > 08 B3 BF FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023DFDC12E10, 16 bytes long.
 Data: <&#224;&#178;&#191;&#253;=           > E0 B2 BF FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023DFDC12FA0, 16 bytes long.
 Data: <&#184;&#178;&#191;&#253;=           > B8 B2 BF FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023DFDC16A80, 16 bytes long.
 Data: < &#178;&#191;&#253;=           > 90 B2 BF FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023DFDC16DA0, 16 bytes long.
 Data: <h&#178;&#191;&#253;=           > 68 B2 BF FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023DFDC120E0, 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 0x0000023DFDC16A30, 16 bytes long.
 Data: <@&#178;&#191;&#253;=           > 40 B2 BF FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023DFDBFB240, 320 bytes long.
 Data: <0j&#193;&#253;=   &#224; &#193;&#253;=   > 30 6A C1 FD 3D 02 00 00 E0 20 C1 FD 3D 02 00 00 
{274} normal block at 0x0000023DFDC16F80, 16 bytes long.
 Data: <@s&#193;&#253;=           > 40 73 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023DFDC16D00, 16 bytes long.
 Data: < s&#193;&#253;=           > 18 73 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023DFDC11A20, 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 0x0000023DFDC17070, 16 bytes long.
 Data: <&#240;r&#193;&#253;=           > F0 72 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023DFDC12200, 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 0x0000023DFDC16AD0, 16 bytes long.
 Data: <8r&#193;&#253;=           > 38 72 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023DFDC17020, 16 bytes long.
 Data: < r&#193;&#253;=           > 10 72 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023DFDC16CB0, 16 bytes long.
 Data: <&#232;q&#193;&#253;=           > E8 71 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023DFDC169E0, 16 bytes long.
 Data: <&#192;q&#193;&#253;=           > C0 71 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023DFDC16B70, 16 bytes long.
 Data: < q&#193;&#253;=           > 98 71 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023DFDC16EE0, 16 bytes long.
 Data: <pq&#193;&#253;=           > 70 71 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023DFDC16C10, 16 bytes long.
 Data: <&#192;c&#193;&#253;=           > C0 63 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023DFDC163C0, 40 bytes long.
 Data: < l&#193;&#253;=    e &#255;=   > 10 6C C1 FD 3D 02 00 00 20 65 90 FF 3D 02 00 00 
{260} normal block at 0x0000023DFDC16FD0, 16 bytes long.
 Data: <Pq&#193;&#253;=           > 50 71 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023DFDC16D50, 16 bytes long.
 Data: <(q&#193;&#253;=           > 28 71 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023DFDC11600, 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 0x0000023DFDC16B20, 16 bytes long.
 Data: < q&#193;&#253;=           > 00 71 C1 FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023DFDC17100, 992 bytes long.
 Data: < k&#193;&#253;=     &#193;&#253;=   > 20 6B C1 FD 3D 02 00 00 00 16 C1 FD 3D 02 00 00 
{92} normal block at 0x0000023DFDC11840, 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 0x0000023DFDC12EB0, 16 bytes long.
 Data: < &#221;&#191;&#253;=           > 90 DD BF FD 3D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023DFDBFDD90, 40 bytes long.
 Data: <&#176;.&#193;&#253;=   @ &#193;&#253;=   > B0 2E C1 FD 3D 02 00 00 40 18 C1 FD 3D 02 00 00 
{69} normal block at 0x0000023DFDC0E600, 16 bytes long.
 Data: < &#234;&#182;d&#246;           > 80 EA B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023DFDC0E9C0, 16 bytes long.
 Data: <@&#233;&#182;d&#246;           > 40 E9 B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023DFDC0E970, 16 bytes long.
 Data: <&#248;W&#179;d&#246;           > F8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023DFDC0EB00, 16 bytes long.
 Data: <&#216;W&#179;d&#246;           > D8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023DFDC0E880, 16 bytes long.
 Data: <P &#179;d&#246;           > 50 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023DFDC0E560, 16 bytes long.
 Data: <0 &#179;d&#246;           > 30 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023DFDC0EA10, 16 bytes long.
 Data: <&#224; &#179;d&#246;           > E0 02 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023DFDC0E920, 16 bytes long.
 Data: <  &#179;d&#246;           > 10 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023DFDC0E830, 16 bytes long.
 Data: <p &#179;d&#246;           > 70 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023DFDC0E510, 16 bytes long.
 Data: < &#192;&#177;d&#246;           > 18 C0 B1 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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