Task 38611619

Name CDK2_A09_A10_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND9671_1
Workunit 31564325
Created 15 Apr 2026, 21:33:04 UTC
Sent 15 Apr 2026, 21:33:16 UTC
Report deadline 20 Apr 2026, 21:33:16 UTC
Received 16 Apr 2026, 0:25:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 2 hours 48 min 35 sec
CPU time 2 hours 34 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 845.72 MB
Peak swap size 13.50 GB
Peak disk usage 3.12 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
23:36:48 (17828): wrapper (7.9.26016): starting
23:36:48 (17828): 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
23:36:49 (17828): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:36:49 (17828): 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
02:24:48 (17828): C:/Windows/system32/cmd.exe exited; CPU time 9256.265625
02:24:48 (17828): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 152565753 bytes.
Dumping objects ->
{3835629} normal block at 0x0000026F025F5B20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x0000026F025F5EA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x0000026F025F6140, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x0000026F025F5D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x0000026F025F60D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x0000026F044344A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x0000026F0444E4D0, 102 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) : {3835540} normal block at 0x0000026F025ED780, 8 bytes long.
 Data: <  &#171; o   > 00 00 AB 02 6F 02 00 00 
{3834716} normal block at 0x0000026F0444DF50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000026F025ED190, 8 bytes long.
 Data: < AI o   > 00 41 49 04 6F 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000026F025E14F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026F025DF760, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000026F025F4750, 16 bytes long.
 Data: <&#216;Y_ o           > D8 59 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026F025F47A0, 16 bytes long.
 Data: <&#176;Y_ o           > B0 59 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026F025F0770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000026F025F4CF0, 16 bytes long.
 Data: < Y_ o           > 88 59 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026F025F42F0, 16 bytes long.
 Data: <`Y_ o           > 60 59 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026F025F4570, 16 bytes long.
 Data: <8Y_ o           > 38 59 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026F025F4520, 16 bytes long.
 Data: < Y_ o           > 10 59 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026F025F5F10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000026F025F4CA0, 16 bytes long.
 Data: <8&#255;] o           > 38 FF 5D 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026F025F0B30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000026F025F4BB0, 16 bytes long.
 Data: < &#255;] o           > 10 FF 5D 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026F025F4390, 16 bytes long.
 Data: <&#232;&#254;] o           > E8 FE 5D 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026F025F4D40, 16 bytes long.
 Data: <&#192;&#254;] o           > C0 FE 5D 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026F025F4C50, 16 bytes long.
 Data: < &#254;] o           > 98 FE 5D 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026F025F4B60, 16 bytes long.
 Data: <p&#254;] o           > 70 FE 5D 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026F025F50B0, 16 bytes long.
 Data: <H&#254;] o           > 48 FE 5D 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026F025F0CB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000026F025F4DE0, 16 bytes long.
 Data: < &#254;] o           > 20 FE 5D 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026F025DFE20, 320 bytes long.
 Data: <&#224;M_ o   &#176; _ o   > E0 4D 5F 02 6F 02 00 00 B0 0C 5F 02 6F 02 00 00 
{273} normal block at 0x0000026F025F5060, 16 bytes long.
 Data: <&#240;X_ o           > F0 58 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026F025F4430, 16 bytes long.
 Data: <&#200;X_ o           > C8 58 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026F025F03B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000026F025F46B0, 16 bytes long.
 Data: <&#160;X_ o           > A0 58 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026F025F02F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000026F025F44D0, 16 bytes long.
 Data: <&#232;W_ o           > E8 57 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026F025F4F20, 16 bytes long.
 Data: <&#192;W_ o           > C0 57 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026F025F4ED0, 16 bytes long.
 Data: < W_ o           > 98 57 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026F025F4980, 16 bytes long.
 Data: <pW_ o           > 70 57 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026F025F4B10, 16 bytes long.
 Data: <HW_ o           > 48 57 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026F025F5010, 16 bytes long.
 Data: < W_ o           > 20 57 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026F025F4E30, 16 bytes long.
 Data: <@&#200;] o           > 40 C8 5D 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026F025DC840, 40 bytes long.
 Data: <0N_ o   &#160;DC o   > 30 4E 5F 02 6F 02 00 00 A0 44 43 04 6F 02 00 00 
{259} normal block at 0x0000026F025F4700, 16 bytes long.
 Data: < W_ o           > 00 57 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026F025F4660, 16 bytes long.
 Data: <&#216;V_ o           > D8 56 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026F025F1190, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000026F025F4AC0, 16 bytes long.
 Data: <&#176;V_ o           > B0 56 5F 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026F025F56B0, 992 bytes long.
 Data: <&#192;J_ o     _ o   > C0 4A 5F 02 6F 02 00 00 90 11 5F 02 6F 02 00 00 
{91} normal block at 0x0000026F025F10D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000026F025ECD80, 16 bytes long.
 Data: < &#221;] o           > 90 DD 5D 02 6F 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000026F025DDD90, 40 bytes long.
 Data: < &#205;^ o   &#208; _ o   > 80 CD 5E 02 6F 02 00 00 D0 10 5F 02 6F 02 00 00 
{68} normal block at 0x0000026F025ED7D0, 16 bytes long.
 Data: < &#234;lg&#246;           > 80 EA 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026F025ECDD0, 16 bytes long.
 Data: <@&#233;lg&#246;           > 40 E9 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026F025EDA00, 16 bytes long.
 Data: <&#248;Wig&#246;           > F8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026F025ED500, 16 bytes long.
 Data: <&#216;Wig&#246;           > D8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026F025ECEC0, 16 bytes long.
 Data: <P ig&#246;           > 50 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026F025ED460, 16 bytes long.
 Data: <0 ig&#246;           > 30 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026F025ECF60, 16 bytes long.
 Data: <&#224; ig&#246;           > E0 02 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026F025ECD30, 16 bytes long.
 Data: <  ig&#246;           > 10 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026F025ED410, 16 bytes long.
 Data: <p ig&#246;           > 70 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026F025ED280, 16 bytes long.
 Data: < &#192;gg&#246;           > 18 C0 67 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra