Task 38613492

Name	CDK2_A13_A04_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND9334_0
Workunit	31565964
Created	16 Apr 2026, 20:50:49 UTC
Sent	16 Apr 2026, 20:50:57 UTC
Report deadline	21 Apr 2026, 20:50:57 UTC
Received	18 Apr 2026, 12:39:45 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	623084
Run time	15 hours 12 min 32 sec
CPU time	14 hours 45 min 8 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	2,508.08 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	856.96 MB
Peak swap size	12.91 GB
Peak disk usage	3.15 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:27:01 (34916): wrapper (7.9.26016): starting
06:27:01 (34916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A04_0.pdb
QB_A13_A04_0.xml
QB_A13_A04.inpcrd
QB_A13_A04_input.yaml
QB_A13_A04.pdb
QB_A13_A04.prmtop
QB_A13_A04_sys.xml
run.bat
run.sh
06:27:02 (34916): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:27:02 (34916): 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
21:38:43 (34916): C:/Windows/system32/cmd.exe exited; CPU time 53107.984375
21:38:43 (34916): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 819245103 bytes.
Dumping objects ->
{3835580} normal block at 0x000002512A766660, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x000002512A766C80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x0000025128726BA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835547} normal block at 0x0000025128726B30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x00000251287269E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835505} normal block at 0x000002512A70C010, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x000002512A71FE20, 104 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) : {3835491} normal block at 0x000002512871EEA0, 8 bytes long.
 Data: <  j(Q   > 00 00 6A 28 51 02 00 00 
{3834777} normal block at 0x000002512A71FD70, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834085} normal block at 0x000002512871EB80, 8 bytes long.
 Data: <P&#204;t(Q   > 50 CC 74 28 51 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000025128712720, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000025128713260, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000025128727C60, 16 bytes long.
 Data: <  r(Q           > 18 83 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000025128727C10, 16 bytes long.
 Data: <  r(Q           > F0 82 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000025128720CF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x00000251287279E0, 16 bytes long.
 Data: <&#200; r(Q           > C8 82 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025128727850, 16 bytes long.
 Data: <  r(Q           > A0 82 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025128727BC0, 16 bytes long.
 Data: <x r(Q           > 78 82 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025128727120, 16 bytes long.
 Data: <P r(Q           > 50 82 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025128726CF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000025128727B20, 16 bytes long.
 Data: <X)r(Q           > 58 29 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025128720BD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000025128727210, 16 bytes long.
 Data: <0)r(Q           > 30 29 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025128727AD0, 16 bytes long.
 Data: < )r(Q           > 08 29 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025128727800, 16 bytes long.
 Data: < (r(Q           > E0 28 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025128727300, 16 bytes long.
 Data: <&#184;(r(Q           > B8 28 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025128727760, 16 bytes long.
 Data: < (r(Q           > 90 28 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025128727F80, 16 bytes long.
 Data: <h(r(Q           > 68 28 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025128720B70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x00000251287272B0, 16 bytes long.
 Data: <@(r(Q           > 40 28 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025128722840, 320 bytes long.
 Data: <&#176;rr(Q   p r(Q   > B0 72 72 28 51 02 00 00 70 0B 72 28 51 02 00 00 
{283} normal block at 0x0000025128727DA0, 16 bytes long.
 Data: <0 r(Q           > 30 82 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000251287278F0, 16 bytes long.
 Data: <  r(Q           > 08 82 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025128720D50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000025128727440, 16 bytes long.
 Data: <  r(Q           > E0 81 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025128721230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000025128727990, 16 bytes long.
 Data: <( r(Q           > 28 81 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025128727670, 16 bytes long.
 Data: <  r(Q           > 00 81 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025128727F30, 16 bytes long.
 Data: <&#216; r(Q           > D8 80 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025128727580, 16 bytes long.
 Data: <&#176; r(Q           > B0 80 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025128727A80, 16 bytes long.
 Data: <  r(Q           > 88 80 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000251287270D0, 16 bytes long.
 Data: <` r(Q           > 60 80 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025128727170, 16 bytes long.
 Data: < ir(Q           > 00 69 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025128726900, 40 bytes long.
 Data: <pqr(Q    &#192;p*Q   > 70 71 72 28 51 02 00 00 10 C0 70 2A 51 02 00 00 
{269} normal block at 0x0000025128727E90, 16 bytes long.
 Data: <@ r(Q           > 40 80 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025128727350, 16 bytes long.
 Data: <  r(Q           > 18 80 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025128721050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000025128727490, 16 bytes long.
 Data: <  r(Q           > F0 7F 72 28 51 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025128727FF0, 992 bytes long.
 Data: < tr(Q   P r(Q   > 90 74 72 28 51 02 00 00 50 10 72 28 51 02 00 00 
{101} normal block at 0x0000025128721950, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000002512871ED10, 16 bytes long.
 Data: <&#192; p(Q           > C0 E1 70 28 51 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000002512870E1C0, 40 bytes long.
 Data: <  q(Q   P r(Q   > 10 ED 71 28 51 02 00 00 50 19 72 28 51 02 00 00 
{76} normal block at 0x000002512871F0D0, 16 bytes long.
 Data: <  v             > 80 EA 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002512871F5D0, 16 bytes long.
 Data: <@ v             > 40 E9 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002512871F210, 16 bytes long.
 Data: < Ws             > F8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002512871F080, 16 bytes long.
 Data: <&#216;Ws             > D8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002512871F490, 16 bytes long.
 Data: <P s             > 50 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002512871F3A0, 16 bytes long.
 Data: <0 s             > 30 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002512871E810, 16 bytes long.
 Data: <  s             > E0 02 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002512871EE50, 16 bytes long.
 Data: <  s             > 10 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002512871F1C0, 16 bytes long.
 Data: <p s             > 70 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002512871F350, 16 bytes long.
 Data: < &#192;q             > 18 C0 71 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>