Task 38611202

Name CDK2_A14_A02_r0_3-QUICO_ATM_OpenFF_CDK2-3-6-RND5116_1
Workunit 31563551
Created 15 Apr 2026, 17:08:34 UTC
Sent 15 Apr 2026, 17:08:37 UTC
Report deadline 20 Apr 2026, 17:08:37 UTC
Received 16 Apr 2026, 16:33:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649478
Run time 6 hours 33 min 7 sec
CPU time 6 hours 33 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,642.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 793.06 MB
Peak swap size 10.02 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:12:28 (55096): wrapper (7.9.26016): starting
03:12:28 (55096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A02_0.pdb
QB_A14_A02_0.xml
QB_A14_A02.inpcrd
QB_A14_A02_input.yaml
QB_A14_A02.pdb
QB_A14_A02.prmtop
QB_A14_A02_sys.xml
run.bat
run.sh
03:12:30 (55096): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:12:30 (55096): 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
09:32:37 (55096): C:/Windows/system32/cmd.exe exited; CPU time 23587.796875
09:32:37 (55096): 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: 500523213 bytes.
Dumping objects ->
{3835205} normal block at 0x0000025DB48ED690, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x0000025DB2C05330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x0000025DB2C05640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835172} normal block at 0x0000025DB2C055D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x0000025DB2C05560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835130} normal block at 0x0000025DB493C1B0, 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) : {3835117} normal block at 0x0000025DB2BFDF00, 8 bytes long.
 Data: <  &#183;&#178;]   > 00 00 B7 B2 5D 02 00 00 
{3833967} normal block at 0x0000025DB2BFE180, 8 bytes long.
 Data: <p&#218;&#190;&#178;]   > 70 DA BE B2 5D 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000025DB2BF0E60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025DB2BF1DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000025DB2C05D90, 16 bytes long.
 Data: < o&#192;&#178;]           > 88 6F C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025DB2C06BF0, 16 bytes long.
 Data: <`o&#192;&#178;]           > 60 6F C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025DB2BFFA20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000025DB2C06A10, 16 bytes long.
 Data: <8o&#192;&#178;]           > 38 6F C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025DB2C06B00, 16 bytes long.
 Data: < o&#192;&#178;]           > 10 6F C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025DB2C06740, 16 bytes long.
 Data: <&#232;n&#192;&#178;]           > E8 6E C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025DB2C066F0, 16 bytes long.
 Data: <&#192;n&#192;&#178;]           > C0 6E C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025DB2C05170, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000025DB2C06B50, 16 bytes long.
 Data: <x &#192;&#178;]           > 78 12 C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025DB2BFF9C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000025DB2C06650, 16 bytes long.
 Data: <P &#192;&#178;]           > 50 12 C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025DB2C06A60, 16 bytes long.
 Data: <( &#192;&#178;]           > 28 12 C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025DB2C069C0, 16 bytes long.
 Data: <  &#192;&#178;]           > 00 12 C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025DB2C05D40, 16 bytes long.
 Data: <&#216; &#192;&#178;]           > D8 11 C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025DB2C06BA0, 16 bytes long.
 Data: <&#176; &#192;&#178;]           > B0 11 C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025DB2C05FC0, 16 bytes long.
 Data: <  &#192;&#178;]           > 88 11 C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025DB2BFFF00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000025DB2C06970, 16 bytes long.
 Data: <` &#192;&#178;]           > 60 11 C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025DB2C01160, 320 bytes long.
 Data: <pi&#192;&#178;]    &#255;&#191;&#178;]   > 70 69 C0 B2 5D 02 00 00 00 FF BF B2 5D 02 00 00 
{279} normal block at 0x0000025DB2C066A0, 16 bytes long.
 Data: <&#160;n&#192;&#178;]           > A0 6E C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025DB2C05CF0, 16 bytes long.
 Data: <xn&#192;&#178;]           > 78 6E C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025DB2C001A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000025DB2C065B0, 16 bytes long.
 Data: <Pn&#192;&#178;]           > 50 6E C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025DB2BFF960, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000025DB2C06920, 16 bytes long.
 Data: < m&#192;&#178;]           > 98 6D C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025DB2C05DE0, 16 bytes long.
 Data: <pm&#192;&#178;]           > 70 6D C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025DB2C068D0, 16 bytes long.
 Data: <Hm&#192;&#178;]           > 48 6D C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025DB2C06560, 16 bytes long.
 Data: < m&#192;&#178;]           > 20 6D C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025DB2C05E80, 16 bytes long.
 Data: <&#248;l&#192;&#178;]           > F8 6C C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025DB2C06880, 16 bytes long.
 Data: <&#208;l&#192;&#178;]           > D0 6C C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025DB2C05F70, 16 bytes long.
 Data: <&#160;S&#192;&#178;]           > A0 53 C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025DB2C053A0, 40 bytes long.
 Data: <p_&#192;&#178;]   &#176;&#193;&#147;&#180;]   > 70 5F C0 B2 5D 02 00 00 B0 C1 93 B4 5D 02 00 00 
{265} normal block at 0x0000025DB2C06510, 16 bytes long.
 Data: <&#176;l&#192;&#178;]           > B0 6C C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025DB2C06600, 16 bytes long.
 Data: < l&#192;&#178;]           > 88 6C C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025DB2C00500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000025DB2C05CA0, 16 bytes long.
 Data: <`l&#192;&#178;]           > 60 6C C0 B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025DB2C06C60, 992 bytes long.
 Data: <&#160;\&#192;&#178;]     &#192;&#178;]   > A0 5C C0 B2 5D 02 00 00 00 05 C0 B2 5D 02 00 00 
{97} normal block at 0x0000025DB2BFFFC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000025DB2BFDFA0, 16 bytes long.
 Data: <&#208;&#226;&#190;&#178;]           > D0 E2 BE B2 5D 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000025DB2BEE2D0, 40 bytes long.
 Data: <&#160;&#223;&#191;&#178;]   &#192;&#255;&#191;&#178;]   > A0 DF BF B2 5D 02 00 00 C0 FF BF B2 5D 02 00 00 
{74} normal block at 0x0000025DB2BFD820, 16 bytes long.
 Data: < &#234;t&#192;&#247;           > 80 EA 74 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025DB2BFDAA0, 16 bytes long.
 Data: <@&#233;t&#192;&#247;           > 40 E9 74 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025DB2BFE3B0, 16 bytes long.
 Data: <&#248;Wq&#192;&#247;           > F8 57 71 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025DB2BFD640, 16 bytes long.
 Data: <&#216;Wq&#192;&#247;           > D8 57 71 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025DB2BFDA00, 16 bytes long.
 Data: <P q&#192;&#247;           > 50 04 71 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025DB2BFD7D0, 16 bytes long.
 Data: <0 q&#192;&#247;           > 30 04 71 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025DB2BFDA50, 16 bytes long.
 Data: <&#224; q&#192;&#247;           > E0 02 71 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025DB2BFD550, 16 bytes long.
 Data: <  q&#192;&#247;           > 10 04 71 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025DB2BFDEB0, 16 bytes long.
 Data: <p q&#192;&#247;           > 70 04 71 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025DB2BFD9B0, 16 bytes long.
 Data: < &#192;o&#192;&#247;           > 18 C0 6F C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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