Task 38607793

Name CDK2_A14_A02_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND1843_0
Workunit 31561233
Created 14 Apr 2026, 13:50:09 UTC
Sent 14 Apr 2026, 13:50:28 UTC
Report deadline 19 Apr 2026, 13:50:28 UTC
Received 15 Apr 2026, 0:47:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652006
Run time 9 hours 20 min 21 sec
CPU time 9 hours 20 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,306.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 793.90 MB
Peak swap size 13.00 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:35:37 (11132): wrapper (7.9.26016): starting
08:35:37 (11132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A02_0.pdb
QB_A14_A02_0.xml
QB_A14_A02.inpcrd
QB_A14_A02_input.yaml
QB_A14_A02.pdb
QB_A14_A02.prmtop
QB_A14_A02_sys.xml
run.bat
run.sh
08:35:38 (11132): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:35:38 (11132): 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
17:45:11 (11132): C:/Windows/system32/cmd.exe exited; CPU time 33621.812500
17:45:11 (11132): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 487867382 bytes.
Dumping objects ->
{3835265} normal block at 0x0000013AED720990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000013AED721090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000013AED720C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835232} normal block at 0x0000013AED721410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000013AED7211E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835190} normal block at 0x0000013AED7CC140, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000013AED7220A0, 85 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) : {3835176} normal block at 0x0000013AEBA564D0, 8 bytes long.
 Data: <  &#158;&#235;:   > 00 00 9E EB 3A 01 00 00 
{3834554} normal block at 0x0000013AED722E60, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000013AEBA565C0, 8 bytes long.
 Data: <&#208;Or&#237;:   > D0 4F 72 ED 3A 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000013AEBA5FD40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013AEBA4AE40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000013AEBA615F0, 16 bytes long.
 Data: <H2&#166;&#235;:           > 48 32 A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013AEBA60CE0, 16 bytes long.
 Data: < 2&#166;&#235;:           > 20 32 A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013AEBA5BC90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000013AEBA61690, 16 bytes long.
 Data: <&#248;1&#166;&#235;:           > F8 31 A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013AEBA615A0, 16 bytes long.
 Data: <&#208;1&#166;&#235;:           > D0 31 A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013AEBA60C40, 16 bytes long.
 Data: <&#168;1&#166;&#235;:           > A8 31 A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013AEBA61910, 16 bytes long.
 Data: < 1&#166;&#235;:           > 80 31 A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013AEBA5AE50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000013AEBA61230, 16 bytes long.
 Data: < [&#164;&#235;:           > 18 5B A4 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013AEBA5C410, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000013AEBA60FB0, 16 bytes long.
 Data: <&#240;Z&#164;&#235;:           > F0 5A A4 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013AEBA61050, 16 bytes long.
 Data: <&#200;Z&#164;&#235;:           > C8 5A A4 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013AEBA60F60, 16 bytes long.
 Data: <&#160;Z&#164;&#235;:           > A0 5A A4 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013AEBA61500, 16 bytes long.
 Data: <xZ&#164;&#235;:           > 78 5A A4 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013AEBA60E70, 16 bytes long.
 Data: <PZ&#164;&#235;:           > 50 5A A4 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013AEBA60BF0, 16 bytes long.
 Data: <(Z&#164;&#235;:           > 28 5A A4 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013AEBA5C830, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000013AEBA61550, 16 bytes long.
 Data: < Z&#164;&#235;:           > 00 5A A4 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013AEBA45A00, 320 bytes long.
 Data: <P &#166;&#235;:   0&#200;&#165;&#235;:   > 50 15 A6 EB 3A 01 00 00 30 C8 A5 EB 3A 01 00 00 
{269} normal block at 0x0000013AEBA61410, 16 bytes long.
 Data: <`1&#166;&#235;:           > 60 31 A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013AEBA60E20, 16 bytes long.
 Data: <81&#166;&#235;:           > 38 31 A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013AEBA5BE70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000013AEBA60B50, 16 bytes long.
 Data: < 1&#166;&#235;:           > 10 31 A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013AEBA5C5F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000013AEBA618C0, 16 bytes long.
 Data: <X0&#166;&#235;:           > 58 30 A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013AEBA61370, 16 bytes long.
 Data: <00&#166;&#235;:           > 30 30 A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013AEBA61AA0, 16 bytes long.
 Data: < 0&#166;&#235;:           > 08 30 A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013AEBA613C0, 16 bytes long.
 Data: <&#224;/&#166;&#235;:           > E0 2F A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013AEBA61640, 16 bytes long.
 Data: <&#184;/&#166;&#235;:           > B8 2F A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013AEBA61780, 16 bytes long.
 Data: < /&#166;&#235;:           > 90 2F A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000013AEBA614B0, 16 bytes long.
 Data: <&#224;&#173;&#165;&#235;:           > E0 AD A5 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000013AEBA5ADE0, 40 bytes long.
 Data: <&#176; &#166;&#235;:   @&#193;|&#237;:   > B0 14 A6 EB 3A 01 00 00 40 C1 7C ED 3A 01 00 00 
{255} normal block at 0x0000013AEBA61460, 16 bytes long.
 Data: <p/&#166;&#235;:           > 70 2F A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000013AEBA60BA0, 16 bytes long.
 Data: <H/&#166;&#235;:           > 48 2F A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000013AEBA5BB10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000013AEBA61320, 16 bytes long.
 Data: < /&#166;&#235;:           > 20 2F A6 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000013AEBA62F20, 992 bytes long.
 Data: <  &#166;&#235;:    &#187;&#165;&#235;:   > 20 13 A6 EB 3A 01 00 00 10 BB A5 EB 3A 01 00 00 
{87} normal block at 0x0000013AEBA5BA50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000013AEBA55B70, 16 bytes long.
 Data: < &#169;&#165;&#235;:           > 80 A9 A5 EB 3A 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000013AEBA5A980, 40 bytes long.
 Data: <p[&#165;&#235;:   P&#186;&#165;&#235;:   > 70 5B A5 EB 3A 01 00 00 50 BA A5 EB 3A 01 00 00 
{64} normal block at 0x0000013AEBA567F0, 16 bytes long.
 Data: < &#234;` &#247;           > 80 EA 60 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013AEBA55FD0, 16 bytes long.
 Data: <@&#233;` &#247;           > 40 E9 60 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013AEBA56480, 16 bytes long.
 Data: <&#248;W] &#247;           > F8 57 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013AEBA55D00, 16 bytes long.
 Data: <&#216;W] &#247;           > D8 57 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000013AEBA55E40, 16 bytes long.
 Data: <P ] &#247;           > 50 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000013AEBA56390, 16 bytes long.
 Data: <0 ] &#247;           > 30 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000013AEBA55E90, 16 bytes long.
 Data: <&#224; ] &#247;           > E0 02 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000013AEBA56980, 16 bytes long.
 Data: <  ] &#247;           > 10 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000013AEBA56020, 16 bytes long.
 Data: <p ] &#247;           > 70 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000013AEBA55F30, 16 bytes long.
 Data: < &#192;[ &#247;           > 18 C0 5B 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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