Task 38612840

Name CDK2_A03_A02_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND2306_0
Workunit 31565403
Created 16 Apr 2026, 12:34:24 UTC
Sent 16 Apr 2026, 12:34:29 UTC
Report deadline 21 Apr 2026, 12:34:29 UTC
Received 17 Apr 2026, 17:25:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651871
Run time 9 hours 29 min 32 sec
CPU time 9 hours 29 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,690.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 779.63 MB
Peak swap size 9.89 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
10:39:09 (10584): wrapper (7.9.26016): starting
10:39:09 (10584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
10:39:16 (10584): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:39:16 (10584): 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\2\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\2\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
19:24:16 (10584): C:/Windows/system32/cmd.exe exited; CPU time 34172.406250
19:24:16 (10584): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 309111491 bytes.
Dumping objects ->
{3835306} normal block at 0x000001C8EDEC16B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x000001C8EDEC0B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x000001C8EDEC13A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x000001C8EDEC0DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001C8EDEC0ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x000001C8EDF6B3A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001C8EDF08920, 180 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) : {3835217} normal block at 0x000001C8EC2D7CD0, 8 bytes long.
 Data: <  "&#236;&#200;   > 00 00 22 EC C8 01 00 00 
{3834572} normal block at 0x000001C8EDF08830, 180 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 0x000001C8EC2D7780, 8 bytes long.
 Data: <&#240;c&#252;&#237;&#200;   > F0 63 FC ED C8 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C8EC2E13E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C8EC2DD140, 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 0x000001C8EC2E2DD0, 16 bytes long.
 Data: < 6.&#236;&#200;           > 88 36 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C8EC2E2920, 16 bytes long.
 Data: <`6.&#236;&#200;           > 60 36 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C8EC2DD290, 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 0x000001C8EC2E28D0, 16 bytes long.
 Data: <86.&#236;&#200;           > 38 36 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C8EC2E2A60, 16 bytes long.
 Data: < 6.&#236;&#200;           > 10 36 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C8EC2E2880, 16 bytes long.
 Data: <&#232;5.&#236;&#200;           > E8 35 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C8EC2E2B50, 16 bytes long.
 Data: <&#192;5.&#236;&#200;           > C0 35 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C8EC2DC440, 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 0x000001C8EC2E2CE0, 16 bytes long.
 Data: <&#216;&#208;-&#236;&#200;           > D8 D0 2D EC C8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C8EC2DD890, 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 0x000001C8EC2E2A10, 16 bytes long.
 Data: <&#176;&#208;-&#236;&#200;           > B0 D0 2D EC C8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C8EC2E27E0, 16 bytes long.
 Data: < &#208;-&#236;&#200;           > 88 D0 2D EC C8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C8EC2E3140, 16 bytes long.
 Data: <`&#208;-&#236;&#200;           > 60 D0 2D EC C8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C8EC2E2790, 16 bytes long.
 Data: <8&#208;-&#236;&#200;           > 38 D0 2D EC C8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C8EC2E2740, 16 bytes long.
 Data: < &#208;-&#236;&#200;           > 10 D0 2D EC C8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C8EC2E23D0, 16 bytes long.
 Data: <&#232;&#207;-&#236;&#200;           > E8 CF 2D EC C8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C8EC2DDB90, 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 0x000001C8EC2E2420, 16 bytes long.
 Data: <&#192;&#207;-&#236;&#200;           > C0 CF 2D EC C8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C8EC2DCFC0, 320 bytes long.
 Data: < $.&#236;&#200;   &#144;&#219;-&#236;&#200;   > 20 24 2E EC C8 01 00 00 90 DB 2D EC C8 01 00 00 
{268} normal block at 0x000001C8EC2E29C0, 16 bytes long.
 Data: <&#160;5.&#236;&#200;           > A0 35 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C8EC2E26F0, 16 bytes long.
 Data: <x5.&#236;&#200;           > 78 35 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C8EC2DE0D0, 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 0x000001C8EC2E2380, 16 bytes long.
 Data: <P5.&#236;&#200;           > 50 35 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C8EC2DD470, 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 0x000001C8EC2E2D30, 16 bytes long.
 Data: < 4.&#236;&#200;           > 98 34 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C8EC2E26A0, 16 bytes long.
 Data: <p4.&#236;&#200;           > 70 34 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C8EC2E2F60, 16 bytes long.
 Data: <H4.&#236;&#200;           > 48 34 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C8EC2E30A0, 16 bytes long.
 Data: < 4.&#236;&#200;           > 20 34 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C8EC2E2240, 16 bytes long.
 Data: <&#248;3.&#236;&#200;           > F8 33 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C8EC2E2830, 16 bytes long.
 Data: <&#208;3.&#236;&#200;           > D0 33 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C8EC2E2600, 16 bytes long.
 Data: <&#128;&#194;-&#236;&#200;           > 80 C2 2D EC C8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C8EC2DC280, 40 bytes long.
 Data: < &.&#236;&#200;   &#160;&#179;&#246;&#237;&#200;   > 00 26 2E EC C8 01 00 00 A0 B3 F6 ED C8 01 00 00 
{254} normal block at 0x000001C8EC2E22E0, 16 bytes long.
 Data: <&#176;3.&#236;&#200;           > B0 33 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C8EC2E2330, 16 bytes long.
 Data: < 3.&#236;&#200;           > 88 33 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C8EC2DDBF0, 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 0x000001C8EC2E2E70, 16 bytes long.
 Data: <`3.&#236;&#200;           > 60 33 2E EC C8 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001C8EC2E3360, 992 bytes long.
 Data: <p..&#236;&#200;   &#240;&#219;-&#236;&#200;   > 70 2E 2E EC C8 01 00 00 F0 DB 2D EC C8 01 00 00 
{86} normal block at 0x000001C8EC2DD710, 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 0x000001C8EC2D7E60, 16 bytes long.
 Data: < &#197;-&#236;&#200;           > 20 C5 2D EC C8 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001C8EC2DC520, 40 bytes long.
 Data: <`~-&#236;&#200;    &#215;-&#236;&#200;   > 60 7E 2D EC C8 01 00 00 10 D7 2D EC C8 01 00 00 
{63} normal block at 0x000001C8EC2D7320, 16 bytes long.
 Data: <&#128;&#234;&#203;&#166;&#246;           > 80 EA CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C8EC2D7C80, 16 bytes long.
 Data: <@&#233;&#203;&#166;&#246;           > 40 E9 CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C8EC2D7730, 16 bytes long.
 Data: <&#248;W&#200;&#166;&#246;           > F8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C8EC2D78C0, 16 bytes long.
 Data: <&#216;W&#200;&#166;&#246;           > D8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C8EC2D7B90, 16 bytes long.
 Data: <P &#200;&#166;&#246;           > 50 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C8EC2D7BE0, 16 bytes long.
 Data: <0 &#200;&#166;&#246;           > 30 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C8EC2D76E0, 16 bytes long.
 Data: <&#224; &#200;&#166;&#246;           > E0 02 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C8EC2D75A0, 16 bytes long.
 Data: <  &#200;&#166;&#246;           > 10 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C8EC2D7E10, 16 bytes long.
 Data: <p &#200;&#166;&#246;           > 70 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C8EC2D7EB0, 16 bytes long.
 Data: < &#192;&#198;&#166;&#246;           > 18 C0 C6 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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