Task 38607203

Name CDK2_A14_A11_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND1792_1
Workunit 31560819
Created 14 Apr 2026, 8:47:49 UTC
Sent 14 Apr 2026, 8:50:30 UTC
Report deadline 19 Apr 2026, 8:50:30 UTC
Received 14 Apr 2026, 19:03:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 5 hours 16 min 25 sec
CPU time 5 hours 16 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.96 MB
Peak swap size 7.08 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:01:36 (8860): wrapper (7.9.26016): starting
16:01:36 (8860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A11_0.pdb
QB_A14_A11_0.xml
QB_A14_A11.inpcrd
QB_A14_A11_input.yaml
QB_A14_A11.pdb
QB_A14_A11.prmtop
QB_A14_A11_sys.xml
run.bat
run.sh
16:01:37 (8860): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:01:37 (8860): 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
21:03:18 (8860): C:/Windows/system32/cmd.exe exited; CPU time 18985.421875
21:03:18 (8860): 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: 237086163 bytes.
Dumping objects ->
{3835213} normal block at 0x0000024BE29916B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x0000024BE2991480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x0000024BE2991100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835180} normal block at 0x0000024BE2990DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x0000024BE2990990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835138} normal block at 0x0000024BE2A7B940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835127} normal block at 0x0000024BE2A53CC0, 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) : {3835124} normal block at 0x0000024BE0EC84A0, 8 bytes long.
 Data: <  &#154;&#226;K   > 00 00 9A E2 4B 02 00 00 
{3834527} normal block at 0x0000024BE2A53F30, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000024BE0EC8450, 8 bytes long.
 Data: < &#229; &#226;K   > 00 E5 99 E2 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000024BE0ED19D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024BE0ED2910, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000024BE0ED2A10, 16 bytes long.
 Data: <&#248;@&#237;&#224;K           > F8 40 ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024BE0ED2CE0, 16 bytes long.
 Data: <&#208;@&#237;&#224;K           > D0 40 ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024BE0ECDA60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000024BE0ED3960, 16 bytes long.
 Data: <&#168;@&#237;&#224;K           > A8 40 ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024BE0ED3820, 16 bytes long.
 Data: < @&#237;&#224;K           > 80 40 ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024BE0ED3730, 16 bytes long.
 Data: <X@&#237;&#224;K           > 58 40 ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024BE0ED35F0, 16 bytes long.
 Data: <0@&#237;&#224;K           > 30 40 ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024BE0ECC950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000024BE0ED3370, 16 bytes long.
 Data: <&#168;(&#237;&#224;K           > A8 28 ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024BE0ECE540, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000024BE0ED3320, 16 bytes long.
 Data: < (&#237;&#224;K           > 80 28 ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024BE0ED3460, 16 bytes long.
 Data: <X(&#237;&#224;K           > 58 28 ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024BE0ED3910, 16 bytes long.
 Data: <0(&#237;&#224;K           > 30 28 ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024BE0ED2E20, 16 bytes long.
 Data: < (&#237;&#224;K           > 08 28 ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024BE0ED3000, 16 bytes long.
 Data: <&#224;'&#237;&#224;K           > E0 27 ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024BE0ED2FB0, 16 bytes long.
 Data: <&#184;'&#237;&#224;K           > B8 27 ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024BE0ECD9A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000024BE0ED2C40, 16 bytes long.
 Data: < '&#237;&#224;K           > 90 27 ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024BE0ED2790, 320 bytes long.
 Data: <@,&#237;&#224;K   &#160;&#217;&#236;&#224;K   > 40 2C ED E0 4B 02 00 00 A0 D9 EC E0 4B 02 00 00 
{268} normal block at 0x0000024BE0ED31E0, 16 bytes long.
 Data: < @&#237;&#224;K           > 10 40 ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024BE0ED32D0, 16 bytes long.
 Data: <&#232;?&#237;&#224;K           > E8 3F ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024BE0ECE360, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000024BE0ED2A60, 16 bytes long.
 Data: <&#192;?&#237;&#224;K           > C0 3F ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024BE0ECDBE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000024BE0ED35A0, 16 bytes long.
 Data: < ?&#237;&#224;K           > 08 3F ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024BE0ED2F60, 16 bytes long.
 Data: <&#224;>&#237;&#224;K           > E0 3E ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024BE0ED3550, 16 bytes long.
 Data: <&#184;>&#237;&#224;K           > B8 3E ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024BE0ED2BF0, 16 bytes long.
 Data: < >&#237;&#224;K           > 90 3E ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024BE0ED3050, 16 bytes long.
 Data: <h>&#237;&#224;K           > 68 3E ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024BE0ED3280, 16 bytes long.
 Data: <@>&#237;&#224;K           > 40 3E ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024BE0ED3410, 16 bytes long.
 Data: <&#192;&#201;&#236;&#224;K           > C0 C9 EC E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024BE0ECC9C0, 40 bytes long.
 Data: < 4&#237;&#224;K   @&#185;&#167;&#226;K   > 10 34 ED E0 4B 02 00 00 40 B9 A7 E2 4B 02 00 00 
{254} normal block at 0x0000024BE0ED3690, 16 bytes long.
 Data: < >&#237;&#224;K           > 20 3E ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024BE0ED3780, 16 bytes long.
 Data: <&#248;=&#237;&#224;K           > F8 3D ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000024BE0ECE240, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000024BE0ED2F10, 16 bytes long.
 Data: <&#208;=&#237;&#224;K           > D0 3D ED E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000024BE0ED3DD0, 992 bytes long.
 Data: < /&#237;&#224;K   @&#226;&#236;&#224;K   > 10 2F ED E0 4B 02 00 00 40 E2 EC E0 4B 02 00 00 
{86} normal block at 0x0000024BE0ECE4E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000024BE0EC8400, 16 bytes long.
 Data: <&#208;&#204;&#236;&#224;K           > D0 CC EC E0 4B 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000024BE0ECCCD0, 40 bytes long.
 Data: < &#132;&#236;&#224;K   &#224;&#228;&#236;&#224;K   > 00 84 EC E0 4B 02 00 00 E0 E4 EC E0 4B 02 00 00 
{63} normal block at 0x0000024BE0EC7E10, 16 bytes long.
 Data: < &#234;&#150;H&#246;           > 80 EA 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024BE0EC7D70, 16 bytes long.
 Data: <@&#233;&#150;H&#246;           > 40 E9 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024BE0EC7B90, 16 bytes long.
 Data: <&#248;W&#147;H&#246;           > F8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024BE0EC8310, 16 bytes long.
 Data: <&#216;W&#147;H&#246;           > D8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024BE0EC7FA0, 16 bytes long.
 Data: <P &#147;H&#246;           > 50 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024BE0EC7C80, 16 bytes long.
 Data: <0 &#147;H&#246;           > 30 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000024BE0EC7AF0, 16 bytes long.
 Data: <&#224; &#147;H&#246;           > E0 02 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000024BE0EC82C0, 16 bytes long.
 Data: <  &#147;H&#246;           > 10 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000024BE0EC8270, 16 bytes long.
 Data: <p &#147;H&#246;           > 70 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000024BE0EC7F50, 16 bytes long.
 Data: < &#192;&#145;H&#246;           > 18 C0 91 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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