Task 38609512

Name CDK2_A03_A04_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND0743_2
Workunit 31562476
Created 15 Apr 2026, 0:16:14 UTC
Sent 15 Apr 2026, 0:16:23 UTC
Report deadline 20 Apr 2026, 0:16:23 UTC
Received 15 Apr 2026, 18:12:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652044
Run time 8 hours 32 min 54 sec
CPU time 7 hours 34 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,168.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 807.99 MB
Peak swap size 13.14 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>7.24.5</core_client_version>
<![CDATA[
<stderr_txt>
02:39:35 (16452): wrapper (7.9.26016): starting
02:39:35 (16452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
02:39:36 (16452): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:39:36 (16452): 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\BOINC2\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\BOINC2\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
11:11:44 (16452): C:/Windows/system32/cmd.exe exited; CPU time 27298.796875
11:11:44 (16452): 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: 429164349 bytes.
Dumping objects ->
{3835282} normal block at 0x000001EB027E0570, 48 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x000001EB027E0CE0, 48 bytes long.
 Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001EB027E0420, 48 bytes long.
 Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61 
{3835249} normal block at 0x000001EB027E0F10, 48 bytes long.
 Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001EB027E0810, 48 bytes long.
 Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61 
{3835207} normal block at 0x000001EB0285B560, 64 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835194} normal block at 0x000001EB00B9A390, 8 bytes long.
 Data: <  &#156; &#235;   > 00 00 9C 02 EB 01 00 00 
{3833953} normal block at 0x000001EB00B9ADE0, 8 bytes long.
 Data: < &#193;&#191; &#235;   > 20 C1 BF 00 EB 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001EB00B8EEA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EB00B8AAC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001EB00BA2020, 16 bytes long.
 Data: < 6&#186; &#235;           > 18 36 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EB00BA2340, 16 bytes long.
 Data: <&#240;5&#186; &#235;           > F0 35 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EB00B9E820, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001EB00BA2840, 16 bytes long.
 Data: <&#200;5&#186; &#235;           > C8 35 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EB00BA2570, 16 bytes long.
 Data: <&#160;5&#186; &#235;           > A0 35 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EB00BA2A70, 16 bytes long.
 Data: <x5&#186; &#235;           > 78 35 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EB00BA27F0, 16 bytes long.
 Data: <P5&#186; &#235;           > 50 35 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EB00B9C7B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001EB00BA22A0, 16 bytes long.
 Data: <x&#214;&#184; &#235;           > 78 D6 B8 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EB00B9E220, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001EB00BA24D0, 16 bytes long.
 Data: <P&#214;&#184; &#235;           > 50 D6 B8 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EB00BA28E0, 16 bytes long.
 Data: <(&#214;&#184; &#235;           > 28 D6 B8 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EB00BA2D40, 16 bytes long.
 Data: < &#214;&#184; &#235;           > 00 D6 B8 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EB00BA2B10, 16 bytes long.
 Data: <&#216;&#213;&#184; &#235;           > D8 D5 B8 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EB00BA22F0, 16 bytes long.
 Data: <&#176;&#213;&#184; &#235;           > B0 D5 B8 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EB00BA2A20, 16 bytes long.
 Data: < &#213;&#184; &#235;           > 88 D5 B8 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EB00B9E2E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001EB00BA2CF0, 16 bytes long.
 Data: <`&#213;&#184; &#235;           > 60 D5 B8 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EB00B8D560, 320 bytes long.
 Data: <&#240;,&#186; &#235;   &#224;&#226;&#185; &#235;   > F0 2C BA 00 EB 01 00 00 E0 E2 B9 00 EB 01 00 00 
{272} normal block at 0x000001EB00BA2480, 16 bytes long.
 Data: <05&#186; &#235;           > 30 35 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EB00BA2CA0, 16 bytes long.
 Data: < 5&#186; &#235;           > 08 35 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EB00B9E460, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001EB00BA2890, 16 bytes long.
 Data: <&#224;4&#186; &#235;           > E0 34 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EB00B9E400, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001EB00BA2250, 16 bytes long.
 Data: <(4&#186; &#235;           > 28 34 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EB00BA29D0, 16 bytes long.
 Data: < 4&#186; &#235;           > 00 34 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EB00BA2520, 16 bytes long.
 Data: <&#216;3&#186; &#235;           > D8 33 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EB00BA2C50, 16 bytes long.
 Data: <&#176;3&#186; &#235;           > B0 33 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EB00BA2200, 16 bytes long.
 Data: < 3&#186; &#235;           > 88 33 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EB00BA2160, 16 bytes long.
 Data: <`3&#186; &#235;           > 60 33 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EB00BA2980, 16 bytes long.
 Data: <&#160;&#196;&#185; &#235;           > A0 C4 B9 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EB00B9C4A0, 40 bytes long.
 Data: < )&#186; &#235;   `&#181;&#133; &#235;   > 80 29 BA 00 EB 01 00 00 60 B5 85 02 EB 01 00 00 
{258} normal block at 0x000001EB00BA2700, 16 bytes long.
 Data: <@3&#186; &#235;           > 40 33 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EB00BA2660, 16 bytes long.
 Data: < 3&#186; &#235;           > 18 33 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EB00B9E700, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001EB00BA27A0, 16 bytes long.
 Data: <&#240;2&#186; &#235;           > F0 32 BA 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EB00BA32F0, 992 bytes long.
 Data: <&#160;'&#186; &#235;    &#231;&#185; &#235;   > A0 27 BA 00 EB 01 00 00 00 E7 B9 00 EB 01 00 00 
{90} normal block at 0x000001EB00B9DC80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001EB00B9AC50, 16 bytes long.
 Data: <&#208;&#198;&#185; &#235;           > D0 C6 B9 00 EB 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001EB00B9C6D0, 40 bytes long.
 Data: <P&#172;&#185; &#235;    &#220;&#185; &#235;   > 50 AC B9 00 EB 01 00 00 80 DC B9 00 EB 01 00 00 
{67} normal block at 0x000001EB00B9A6B0, 16 bytes long.
 Data: < &#234;&#201;&#189;&#246;           > 80 EA C9 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EB00B9AD90, 16 bytes long.
 Data: <@&#233;&#201;&#189;&#246;           > 40 E9 C9 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EB00B9A1B0, 16 bytes long.
 Data: <&#248;W&#198;&#189;&#246;           > F8 57 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EB00B9A980, 16 bytes long.
 Data: <&#216;W&#198;&#189;&#246;           > D8 57 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EB00B9A7F0, 16 bytes long.
 Data: <P &#198;&#189;&#246;           > 50 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EB00B9A700, 16 bytes long.
 Data: <0 &#198;&#189;&#246;           > 30 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EB00B9A8E0, 16 bytes long.
 Data: <&#224; &#198;&#189;&#246;           > E0 02 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EB00B9A610, 16 bytes long.
 Data: <  &#198;&#189;&#246;           > 10 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EB00B9A4D0, 16 bytes long.
 Data: <p &#198;&#189;&#246;           > 70 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EB00B9AC00, 16 bytes long.
 Data: < &#192;&#196;&#189;&#246;           > 18 C0 C4 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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