Task 38621470

Name CDK2_A16_A10_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND2362_0
Workunit 31572342
Created 20 Apr 2026, 9:42:57 UTC
Sent 20 Apr 2026, 9:43:01 UTC
Report deadline 25 Apr 2026, 9:43:01 UTC
Received 20 Apr 2026, 15:17:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650752
Run time 5 hours 34 min 28 sec
CPU time 5 hours 41 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,320.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 750.33 MB
Peak swap size 7.03 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:44:35 (16200): wrapper (7.9.26016): starting
11:44:35 (16200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
run.bat
run.sh
11:44:37 (16200): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:44:37 (16200): 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
17:16:55 (16200): C:/Windows/system32/cmd.exe exited; CPU time 20505.546875
17:16:55 (16200): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 284851089 bytes.
Dumping objects ->
{3835244} normal block at 0x000001FEB3E54AF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001FEB3E550A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001FEB3E54A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835211} normal block at 0x000001FEB3E54E70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000001FEB3E54E00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835169} normal block at 0x000001FEB5A66100, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835156} normal block at 0x000001FEB3E4D280, 8 bytes long.
 Data: <  &#219;&#179;&#254;   > 00 00 DB B3 FE 01 00 00 
{3833951} normal block at 0x000001FEB3E4D5F0, 8 bytes long.
 Data: <p&#235;&#145;&#181;&#254;   > 70 EB 91 B5 FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001FEB3E41180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FEB3E423F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001FEB3E55620, 16 bytes long.
 Data: < i&#229;&#179;&#254;           > 08 69 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FEB3E562F0, 16 bytes long.
 Data: <&#224;h&#229;&#179;&#254;           > E0 68 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FEB3E51100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001FEB3E55C10, 16 bytes long.
 Data: <&#184;h&#229;&#179;&#254;           > B8 68 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FEB3E55B20, 16 bytes long.
 Data: < h&#229;&#179;&#254;           > 90 68 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FEB3E56570, 16 bytes long.
 Data: <hh&#229;&#179;&#254;           > 68 68 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FEB3E56520, 16 bytes long.
 Data: <@h&#229;&#179;&#254;           > 40 68 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FEB3E54C40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001FEB3E55800, 16 bytes long.
 Data: <h&#241;&#227;&#179;&#254;           > 68 F1 E3 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FEB3E516A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001FEB3E55E40, 16 bytes long.
 Data: <@&#241;&#227;&#179;&#254;           > 40 F1 E3 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FEB3E55B70, 16 bytes long.
 Data: < &#241;&#227;&#179;&#254;           > 18 F1 E3 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FEB3E56480, 16 bytes long.
 Data: <&#240;&#240;&#227;&#179;&#254;           > F0 F0 E3 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FEB3E55A30, 16 bytes long.
 Data: <&#200;&#240;&#227;&#179;&#254;           > C8 F0 E3 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FEB3E55DA0, 16 bytes long.
 Data: <&#160;&#240;&#227;&#179;&#254;           > A0 F0 E3 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FEB3E559E0, 16 bytes long.
 Data: <x&#240;&#227;&#179;&#254;           > 78 F0 E3 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FEB3E509E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001FEB3E55A80, 16 bytes long.
 Data: <P&#240;&#227;&#179;&#254;           > 50 F0 E3 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FEB3E3F050, 320 bytes long.
 Data: < Z&#229;&#179;&#254;   &#224;	&#229;&#179;&#254;   > 80 5A E5 B3 FE 01 00 00 E0 09 E5 B3 FE 01 00 00 
{271} normal block at 0x000001FEB3E56110, 16 bytes long.
 Data: < h&#229;&#179;&#254;           > 20 68 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FEB3E562A0, 16 bytes long.
 Data: <&#248;g&#229;&#179;&#254;           > F8 67 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FEB3E51580, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001FEB3E55D50, 16 bytes long.
 Data: <&#208;g&#229;&#179;&#254;           > D0 67 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FEB3E50FE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001FEB3E55990, 16 bytes long.
 Data: < g&#229;&#179;&#254;           > 18 67 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FEB3E55AD0, 16 bytes long.
 Data: <&#240;f&#229;&#179;&#254;           > F0 66 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FEB3E56430, 16 bytes long.
 Data: <&#200;f&#229;&#179;&#254;           > C8 66 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FEB3E56070, 16 bytes long.
 Data: <&#160;f&#229;&#179;&#254;           > A0 66 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FEB3E563E0, 16 bytes long.
 Data: <xf&#229;&#179;&#254;           > 78 66 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FEB3E55940, 16 bytes long.
 Data: <Pf&#229;&#179;&#254;           > 50 66 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FEB3E558A0, 16 bytes long.
 Data: < J&#229;&#179;&#254;           > 10 4A E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FEB3E54A10, 40 bytes long.
 Data: <&#160;X&#229;&#179;&#254;    a&#166;&#181;&#254;   > A0 58 E5 B3 FE 01 00 00 00 61 A6 B5 FE 01 00 00 
{257} normal block at 0x000001FEB3E55D00, 16 bytes long.
 Data: <0f&#229;&#179;&#254;           > 30 66 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FEB3E55E90, 16 bytes long.
 Data: < f&#229;&#179;&#254;           > 08 66 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FEB3E50F80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001FEB3E564D0, 16 bytes long.
 Data: <&#224;e&#229;&#179;&#254;           > E0 65 E5 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FEB3E565E0, 992 bytes long.
 Data: <&#208;d&#229;&#179;&#254;     &#229;&#179;&#254;   > D0 64 E5 B3 FE 01 00 00 80 0F E5 B3 FE 01 00 00 
{89} normal block at 0x000001FEB3E50BC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001FEB3E4DE10, 16 bytes long.
 Data: <p&#237;&#227;&#179;&#254;           > 70 ED E3 B3 FE 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001FEB3E3ED70, 40 bytes long.
 Data: < &#222;&#228;&#179;&#254;   &#192; &#229;&#179;&#254;   > 10 DE E4 B3 FE 01 00 00 C0 0B E5 B3 FE 01 00 00 
{66} normal block at 0x000001FEB3E4D910, 16 bytes long.
 Data: < &#234;&#231;>&#246;           > 80 EA E7 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FEB3E4DDC0, 16 bytes long.
 Data: <@&#233;&#231;>&#246;           > 40 E9 E7 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FEB3E4D8C0, 16 bytes long.
 Data: <&#248;W&#228;>&#246;           > F8 57 E4 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FEB3E4CF60, 16 bytes long.
 Data: <&#216;W&#228;>&#246;           > D8 57 E4 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FEB3E4DB90, 16 bytes long.
 Data: <P &#228;>&#246;           > 50 04 E4 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FEB3E4D0F0, 16 bytes long.
 Data: <0 &#228;>&#246;           > 30 04 E4 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FEB3E4D820, 16 bytes long.
 Data: <&#224; &#228;>&#246;           > E0 02 E4 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FEB3E4D5A0, 16 bytes long.
 Data: <  &#228;>&#246;           > 10 04 E4 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FEB3E4D550, 16 bytes long.
 Data: <p &#228;>&#246;           > 70 04 E4 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FEB3E4DC80, 16 bytes long.
 Data: < &#192;&#226;>&#246;           > 18 C0 E2 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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