Task 38612188

Name CDK2_A14_A11_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-4-6-RND1792_0
Workunit 31564828
Created 16 Apr 2026, 4:01:54 UTC
Sent 16 Apr 2026, 4:01:58 UTC
Report deadline 21 Apr 2026, 4:01:58 UTC
Received 16 Apr 2026, 19:55:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651995
Run time 4 hours 55 min 9 sec
CPU time 4 hours 54 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 837.93 MB
Peak swap size 13.16 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:00:01 (12528): wrapper (7.9.26016): starting
17:00:01 (12528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A11_0.pdb
QB_A14_A11_0.xml
QB_A14_A11.inpcrd
QB_A14_A11_input.yaml
QB_A14_A11.pdb
QB_A14_A11.prmtop
QB_A14_A11_sys.xml
run.bat
run.sh
17:00:02 (12528): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:00:02 (12528): 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:\Boinc\004\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:\Boinc\004\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
21:54:33 (12528): C:/Windows/system32/cmd.exe exited; CPU time 17690.046875
21:54:33 (12528): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 557551879 bytes.
Dumping objects ->
{3835538} normal block at 0x0000022095D05B90, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x0000022097B54C30, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x0000022097B55890, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835505} normal block at 0x0000022097B55650, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x0000022097B55470, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x0000022095D059D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x0000022095D4F7B0, 140 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) : {3835449} normal block at 0x0000022095CFDC40, 8 bytes long.
 Data: <  :&#150;    > 00 00 3A 96 20 02 00 00 
{3834673} normal block at 0x0000022095D503E0, 140 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 0x0000022095CFD920, 8 bytes long.
 Data: <0V&#182;&#151;    > 30 56 B6 97 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000022095CF1B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022095CF2600, 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 0x0000022095D05D40, 16 bytes long.
 Data: <8q&#208;&#149;            > 38 71 D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022095D06600, 16 bytes long.
 Data: < q&#208;&#149;            > 10 71 D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022095D01C20, 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 0x0000022095D06010, 16 bytes long.
 Data: <&#232;p&#208;&#149;            > E8 70 D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022095D064C0, 16 bytes long.
 Data: <&#192;p&#208;&#149;            > C0 70 D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022095D06470, 16 bytes long.
 Data: < p&#208;&#149;            > 98 70 D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022095D06A10, 16 bytes long.
 Data: <pp&#208;&#149;            > 70 70 D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022095D056C0, 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 0x0000022095D06420, 16 bytes long.
 Data: <X&#179;&#206;&#149;            > 58 B3 CE 95 20 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022095D015C0, 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 0x0000022095D061F0, 16 bytes long.
 Data: <0&#179;&#206;&#149;            > 30 B3 CE 95 20 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022095D06150, 16 bytes long.
 Data: < &#179;&#206;&#149;            > 08 B3 CE 95 20 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022095D05F20, 16 bytes long.
 Data: <&#224;&#178;&#206;&#149;            > E0 B2 CE 95 20 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022095D06830, 16 bytes long.
 Data: <&#184;&#178;&#206;&#149;            > B8 B2 CE 95 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022095D06BA0, 16 bytes long.
 Data: < &#178;&#206;&#149;            > 90 B2 CE 95 20 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022095D05FC0, 16 bytes long.
 Data: <h&#178;&#206;&#149;            > 68 B2 CE 95 20 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022095D01CE0, 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 0x0000022095D069C0, 16 bytes long.
 Data: <@&#178;&#206;&#149;            > 40 B2 CE 95 20 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022095CEB240, 320 bytes long.
 Data: <&#192;i&#208;&#149;    &#224; &#208;&#149;    > C0 69 D0 95 20 02 00 00 E0 1C D0 95 20 02 00 00 
{268} normal block at 0x0000022095D06B00, 16 bytes long.
 Data: <Pp&#208;&#149;            > 50 70 D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022095D065B0, 16 bytes long.
 Data: <(p&#208;&#149;            > 28 70 D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022095D01920, 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 0x0000022095D063D0, 16 bytes long.
 Data: < p&#208;&#149;            > 00 70 D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022095D01E00, 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 0x0000022095D05CF0, 16 bytes long.
 Data: <Ho&#208;&#149;            > 48 6F D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022095D06380, 16 bytes long.
 Data: < o&#208;&#149;            > 20 6F D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022095D06AB0, 16 bytes long.
 Data: <&#248;n&#208;&#149;            > F8 6E D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022095D05E80, 16 bytes long.
 Data: <&#208;n&#208;&#149;            > D0 6E D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022095D06BF0, 16 bytes long.
 Data: <&#168;n&#208;&#149;            > A8 6E D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022095D05D90, 16 bytes long.
 Data: < n&#208;&#149;            > 80 6E D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022095D06A60, 16 bytes long.
 Data: <PV&#208;&#149;            > 50 56 D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022095D05650, 40 bytes long.
 Data: <`j&#208;&#149;    &#208;Y&#208;&#149;    > 60 6A D0 95 20 02 00 00 D0 59 D0 95 20 02 00 00 
{254} normal block at 0x0000022095D068D0, 16 bytes long.
 Data: <`n&#208;&#149;            > 60 6E D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022095D05E30, 16 bytes long.
 Data: <8n&#208;&#149;            > 38 6E D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022095D01740, 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 0x0000022095D06330, 16 bytes long.
 Data: < n&#208;&#149;            > 10 6E D0 95 20 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000022095D06E10, 992 bytes long.
 Data: <0c&#208;&#149;    @ &#208;&#149;    > 30 63 D0 95 20 02 00 00 40 17 D0 95 20 02 00 00 
{86} normal block at 0x0000022095D01860, 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 0x0000022095CFDBF0, 16 bytes long.
 Data: <&#224;&#235;&#206;&#149;            > E0 EB CE 95 20 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000022095CEEBE0, 40 bytes long.
 Data: <&#240;&#219;&#207;&#149;    ` &#208;&#149;    > F0 DB CF 95 20 02 00 00 60 18 D0 95 20 02 00 00 
{63} normal block at 0x0000022095CFD880, 16 bytes long.
 Data: < &#234; &#148;&#247;           > 80 EA 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022095CFD830, 16 bytes long.
 Data: <@&#233; &#148;&#247;           > 40 E9 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022095CFE3C0, 16 bytes long.
 Data: <&#248;W &#148;&#247;           > F8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022095CFE460, 16 bytes long.
 Data: <&#216;W &#148;&#247;           > D8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022095CFE370, 16 bytes long.
 Data: <P  &#148;&#247;           > 50 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022095CFD970, 16 bytes long.
 Data: <0  &#148;&#247;           > 30 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022095CFDAB0, 16 bytes long.
 Data: <&#224;  &#148;&#247;           > E0 02 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022095CFE320, 16 bytes long.
 Data: <   &#148;&#247;           > 10 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022095CFE230, 16 bytes long.
 Data: <p  &#148;&#247;           > 70 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000022095CFE4B0, 16 bytes long.
 Data: < &#192; &#148;&#247;           > 18 C0 14 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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