Task 38619401

Name CDK2_A03_A16_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND2743_0
Workunit 31570770
Created 18 Apr 2026, 21:38:57 UTC
Sent 18 Apr 2026, 21:38:59 UTC
Report deadline 23 Apr 2026, 21:38:59 UTC
Received 19 Apr 2026, 9:29:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 552686
Run time 9 hours 45 min 3 sec
CPU time 9 hours 45 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,159.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.57 MB
Peak swap size 3.12 GB
Peak disk usage 3.15 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:24:22 (33768): wrapper (7.9.26016): starting
08:24:22 (33768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A16_0.pdb
QB_A03_A16_0.xml
QB_A03_A16.inpcrd
QB_A03_A16_input.yaml
QB_A03_A16.pdb
QB_A03_A16.prmtop
QB_A03_A16_sys.xml
run.bat
run.sh
08:35:58 (33768): Library/usr/bin/tar.exe exited; CPU time 0.046875
08:35:58 (33768): 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 'E:\boincdata\slots\6\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 'E:\boincdata\slots\6\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
19:25:47 (33768): C:/Windows/system32/cmd.exe exited; CPU time 35103.125000
19:25:47 (33768): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 827370013 bytes.
Dumping objects ->
{3835256} normal block at 0x00000171251164E0, 48 bytes long.
 Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835245} normal block at 0x0000017127AF8640, 32 bytes long.
 Data: <HOME=E:\boincdat> 48 4F 4D 45 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835234} normal block at 0x0000017127AF7CE0, 32 bytes long.
 Data: <TMP=E:\boincdata> 54 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 61 
{3835223} normal block at 0x0000017127AF73E0, 32 bytes long.
 Data: <TEMP=E:\boincdat> 54 45 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835212} normal block at 0x0000017127AF7F80, 32 bytes long.
 Data: <TMPDIR=E:\boincd> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 69 6E 63 64 
{3835181} normal block at 0x0000017125116470, 48 bytes long.
 Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
..\api\boinc_api.cpp(309) : {3835168} normal block at 0x0000017125106DA0, 8 bytes long.
 Data: <  `%q   > 00 00 60 25 71 01 00 00 
{3833959} normal block at 0x0000017125107430, 8 bytes long.
 Data: < j&#179;'q   > 20 6A B3 27 71 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000017125101530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017125103410, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000017125117450, 16 bytes long.
 Data: < { %q           > 08 7B 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017125116DC0, 16 bytes long.
 Data: <&#224;z %q           > E0 7A 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000171251111F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000171251173B0, 16 bytes long.
 Data: <&#184;z %q           > B8 7A 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017125116C30, 16 bytes long.
 Data: < z %q           > 90 7A 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017125116A50, 16 bytes long.
 Data: <hz %q           > 68 7A 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017125116E10, 16 bytes long.
 Data: <@z %q           > 40 7A 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017125116010, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000171251172C0, 16 bytes long.
 Data: <&#216;" %q           > D8 22 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000171251113D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000017125117400, 16 bytes long.
 Data: <&#176;" %q           > B0 22 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017125116870, 16 bytes long.
 Data: < " %q           > 88 22 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017125116BE0, 16 bytes long.
 Data: <`" %q           > 60 22 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017125117270, 16 bytes long.
 Data: <8" %q           > 38 22 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017125116D70, 16 bytes long.
 Data: < " %q           > 10 22 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017125117220, 16 bytes long.
 Data: <&#232;! %q           > E8 21 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017125111670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000017125116EB0, 16 bytes long.
 Data: <&#192;! %q           > C0 21 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000171251121C0, 320 bytes long.
 Data: <&#176;n %q   p  %q   > B0 6E 11 25 71 01 00 00 70 16 11 25 71 01 00 00 
{275} normal block at 0x0000017125116CD0, 16 bytes long.
 Data: < z %q           > 20 7A 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000171251171D0, 16 bytes long.
 Data: <&#248;y %q           > F8 79 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000171251109B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000017125117180, 16 bytes long.
 Data: <&#208;y %q           > D0 79 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017125111370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000017125116A00, 16 bytes long.
 Data: < y %q           > 18 79 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017125116E60, 16 bytes long.
 Data: <&#240;x %q           > F0 78 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017125117770, 16 bytes long.
 Data: <&#200;x %q           > C8 78 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000171251170E0, 16 bytes long.
 Data: <&#160;x %q           > A0 78 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017125116F00, 16 bytes long.
 Data: <xx %q           > 78 78 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017125116B90, 16 bytes long.
 Data: <Px %q           > 50 78 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017125117360, 16 bytes long.
 Data: <&#208;a %q           > D0 61 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000171251161D0, 40 bytes long.
 Data: <`s %q   pd %q   > 60 73 11 25 71 01 00 00 70 64 11 25 71 01 00 00 
{261} normal block at 0x0000017125117090, 16 bytes long.
 Data: <0x %q           > 30 78 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000171251169B0, 16 bytes long.
 Data: < x %q           > 08 78 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017125111310, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000017125116AF0, 16 bytes long.
 Data: <&#224;w %q           > E0 77 11 25 71 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000171251177E0, 992 bytes long.
 Data: <&#240;j %q      %q   > F0 6A 11 25 71 01 00 00 10 13 11 25 71 01 00 00 
{93} normal block at 0x00000171251108F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000171251071B0, 16 bytes long.
 Data: <&#208;  %q           > D0 0F 10 25 71 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000017125100FD0, 40 bytes long.
 Data: <&#176;q %q   &#240;  %q   > B0 71 10 25 71 01 00 00 F0 08 11 25 71 01 00 00 
{70} normal block at 0x0000017125107610, 16 bytes long.
 Data: < &#234;+&#151;&#246;           > 80 EA 2B 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017125107110, 16 bytes long.
 Data: <@&#233;+&#151;&#246;           > 40 E9 2B 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017125106E40, 16 bytes long.
 Data: <&#248;W(&#151;&#246;           > F8 57 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017125106DF0, 16 bytes long.
 Data: <&#216;W(&#151;&#246;           > D8 57 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017125106850, 16 bytes long.
 Data: <P (&#151;&#246;           > 50 04 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017125106940, 16 bytes long.
 Data: <0 (&#151;&#246;           > 30 04 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017125106B20, 16 bytes long.
 Data: <&#224; (&#151;&#246;           > E0 02 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017125106760, 16 bytes long.
 Data: <  (&#151;&#246;           > 10 04 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017125106CB0, 16 bytes long.
 Data: <p (&#151;&#246;           > 70 04 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017125107660, 16 bytes long.
 Data: < &#192;&&#151;&#246;           > 18 C0 26 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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