Task 38613812

Name CDK2_A03_A16_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND7613_0
Workunit 31566235
Created 17 Apr 2026, 2:18:24 UTC
Sent 17 Apr 2026, 2:18:32 UTC
Report deadline 22 Apr 2026, 2:18:32 UTC
Received 17 Apr 2026, 19:27:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651995
Run time 4 hours 54 min 24 sec
CPU time 4 hours 54 min 12 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 870.67 MB
Peak swap size 13.23 GB
Peak disk usage 3.15 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:32:42 (35936): wrapper (7.9.26016): starting
16:32:42 (35936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A16_0.pdb
QB_A03_A16_0.xml
QB_A03_A16.inpcrd
QB_A03_A16_input.yaml
QB_A03_A16.pdb
QB_A03_A16.prmtop
QB_A03_A16_sys.xml
run.bat
run.sh
16:32:43 (35936): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:32:43 (35936): 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
21:26:29 (35936): C:/Windows/system32/cmd.exe exited; CPU time 17652.640625
21:26:29 (35936): 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: 558197579 bytes.
Dumping objects ->
{3835538} normal block at 0x000002BD976748D0, 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 0x000002BD99450680, 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 0x000002BD99450560, 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 0x000002BD99450980, 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 0x000002BD99450920, 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 0x000002BD97674630, 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 0x000002BD976CAD10, 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 0x000002BD9766D4D0, 8 bytes long.
 Data: <  &#202;&#151;&#189;   > 00 00 CA 97 BD 02 00 00 
{3834673} normal block at 0x000002BD976CBEF0, 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 0x000002BD9766D250, 8 bytes long.
 Data: < CF &#189;   > 20 43 46 99 BD 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002BD97661460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BD97662430, 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 0x000002BD97675400, 16 bytes long.
 Data: <&#184;dg&#151;&#189;           > B8 64 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BD97675810, 16 bytes long.
 Data: < dg&#151;&#189;           > 90 64 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BD97671280, 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 0x000002BD97676030, 16 bytes long.
 Data: <hdg&#151;&#189;           > 68 64 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BD97675B30, 16 bytes long.
 Data: <@dg&#151;&#189;           > 40 64 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BD97675AE0, 16 bytes long.
 Data: < dg&#151;&#189;           > 18 64 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BD97675A90, 16 bytes long.
 Data: <&#240;cg&#151;&#189;           > F0 63 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BD97674860, 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 0x000002BD97675860, 16 bytes long.
 Data: <H&#236;e&#151;&#189;           > 48 EC 65 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BD97670D40, 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 0x000002BD976755E0, 16 bytes long.
 Data: < &#236;e&#151;&#189;           > 20 EC 65 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BD97675DB0, 16 bytes long.
 Data: <&#248;&#235;e&#151;&#189;           > F8 EB 65 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BD97675F90, 16 bytes long.
 Data: <&#208;&#235;e&#151;&#189;           > D0 EB 65 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BD97675270, 16 bytes long.
 Data: <&#168;&#235;e&#151;&#189;           > A8 EB 65 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BD97675EA0, 16 bytes long.
 Data: < &#235;e&#151;&#189;           > 80 EB 65 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BD976759F0, 16 bytes long.
 Data: <X&#235;e&#151;&#189;           > 58 EB 65 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BD97670B60, 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 0x000002BD97675C70, 16 bytes long.
 Data: <0&#235;e&#151;&#189;           > 30 EB 65 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BD9765EB30, 320 bytes long.
 Data: <p\g&#151;&#189;   ` g&#151;&#189;   > 70 5C 67 97 BD 02 00 00 60 0B 67 97 BD 02 00 00 
{268} normal block at 0x000002BD97675C20, 16 bytes long.
 Data: <&#208;cg&#151;&#189;           > D0 63 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BD97675450, 16 bytes long.
 Data: <&#168;cg&#151;&#189;           > A8 63 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BD97670B00, 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 0x000002BD976759A0, 16 bytes long.
 Data: < cg&#151;&#189;           > 80 63 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BD97671460, 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 0x000002BD97676120, 16 bytes long.
 Data: <&#200;bg&#151;&#189;           > C8 62 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BD976757C0, 16 bytes long.
 Data: <&#160;bg&#151;&#189;           > A0 62 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BD976756D0, 16 bytes long.
 Data: <xbg&#151;&#189;           > 78 62 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BD97675B80, 16 bytes long.
 Data: <Pbg&#151;&#189;           > 50 62 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BD97675680, 16 bytes long.
 Data: <(bg&#151;&#189;           > 28 62 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BD97675F40, 16 bytes long.
 Data: < bg&#151;&#189;           > 00 62 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002BD97675D60, 16 bytes long.
 Data: <&#224;Kg&#151;&#189;           > E0 4B 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002BD97674BE0, 40 bytes long.
 Data: <`]g&#151;&#189;   0Fg&#151;&#189;   > 60 5D 67 97 BD 02 00 00 30 46 67 97 BD 02 00 00 
{254} normal block at 0x000002BD97675A40, 16 bytes long.
 Data: <&#224;ag&#151;&#189;           > E0 61 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002BD97675220, 16 bytes long.
 Data: <&#184;ag&#151;&#189;           > B8 61 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002BD97670BC0, 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 0x000002BD97675E50, 16 bytes long.
 Data: < ag&#151;&#189;           > 90 61 67 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002BD97676190, 992 bytes long.
 Data: <P^g&#151;&#189;   &#192; g&#151;&#189;   > 50 5E 67 97 BD 02 00 00 C0 0B 67 97 BD 02 00 00 
{86} normal block at 0x000002BD976711C0, 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 0x000002BD9766DC50, 16 bytes long.
 Data: < &#209;e&#151;&#189;           > 90 D1 65 97 BD 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002BD9765D190, 40 bytes long.
 Data: <P&#220;f&#151;&#189;   &#192; g&#151;&#189;   > 50 DC 66 97 BD 02 00 00 C0 11 67 97 BD 02 00 00 
{63} normal block at 0x000002BD9766D8E0, 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 0x000002BD9766D7F0, 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 0x000002BD9766D7A0, 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 0x000002BD9766D890, 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 0x000002BD9766DCF0, 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 0x000002BD9766D160, 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 0x000002BD9766D3E0, 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 0x000002BD9766DB60, 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 0x000002BD9766DCA0, 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 0x000002BD9766D840, 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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