Task 38611299

Name CDK2_A03_A04_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-2-6-RND0743_0
Workunit 31564062
Created 15 Apr 2026, 18:12:34 UTC
Sent 15 Apr 2026, 18:12:38 UTC
Report deadline 20 Apr 2026, 18:12:38 UTC
Received 16 Apr 2026, 19:26:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652044
Run time 6 hours 30 min 36 sec
CPU time 5 hours 50 min 20 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 803.61 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>
05:55:46 (4948): wrapper (7.9.26016): starting
05:55:46 (4948): 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
05:55:47 (4948): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:55:47 (4948): 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
12:25:36 (4948): C:/Windows/system32/cmd.exe exited; CPU time 21020.828125
12:25:36 (4948): 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: 325043287 bytes.
Dumping objects ->
{3835282} normal block at 0x000001FE505D66D0, 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 0x000001FE505D6510, 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 0x000001FE505D6890, 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 0x000001FE505D6AC0, 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 0x000001FE505D6120, 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 0x000001FE504BD010, 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 0x000001FE4E8BAF50, 8 bytes long.
 Data: <   N&#254;   > 00 00 88 4E FE 01 00 00 
{3833953} normal block at 0x000001FE4E8BAC80, 8 bytes long.
 Data: <&#240;(&#140;N&#254;   > F0 28 8C 4E FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001FE4E8AF990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FE4E8BDDD0, 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 0x000001FE4E8C3B10, 16 bytes long.
 Data: <(C&#140;N&#254;           > 28 43 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FE4E8C2E90, 16 bytes long.
 Data: < C&#140;N&#254;           > 00 43 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FE4E8BEED0, 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 0x000001FE4E8C3480, 16 bytes long.
 Data: <&#216;B&#140;N&#254;           > D8 42 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FE4E8C2EE0, 16 bytes long.
 Data: <&#176;B&#140;N&#254;           > B0 42 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FE4E8C3CF0, 16 bytes long.
 Data: < B&#140;N&#254;           > 88 42 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FE4E8C3DE0, 16 bytes long.
 Data: <`B&#140;N&#254;           > 60 42 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FE4E8BCEE0, 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 0x000001FE4E8C3430, 16 bytes long.
 Data: <&#168;&#225;&#139;N&#254;           > A8 E1 8B 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FE4E8BE8D0, 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 0x000001FE4E8C3750, 16 bytes long.
 Data: < &#225;&#139;N&#254;           > 80 E1 8B 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FE4E8C3CA0, 16 bytes long.
 Data: <X&#225;&#139;N&#254;           > 58 E1 8B 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FE4E8C3610, 16 bytes long.
 Data: <0&#225;&#139;N&#254;           > 30 E1 8B 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FE4E8C32A0, 16 bytes long.
 Data: < &#225;&#139;N&#254;           > 08 E1 8B 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FE4E8C37F0, 16 bytes long.
 Data: <&#224;&#224;&#139;N&#254;           > E0 E0 8B 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FE4E8C30C0, 16 bytes long.
 Data: <&#184;&#224;&#139;N&#254;           > B8 E0 8B 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FE4E8BEF90, 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 0x000001FE4E8C3AC0, 16 bytes long.
 Data: < &#224;&#139;N&#254;           > 90 E0 8B 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FE4E8BE090, 320 bytes long.
 Data: <&#192;:&#140;N&#254;    &#239;&#139;N&#254;   > C0 3A 8C 4E FE 01 00 00 90 EF 8B 4E FE 01 00 00 
{272} normal block at 0x000001FE4E8C3C50, 16 bytes long.
 Data: <@B&#140;N&#254;           > 40 42 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FE4E8C35C0, 16 bytes long.
 Data: < B&#140;N&#254;           > 18 42 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FE4E8BF110, 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 0x000001FE4E8C3250, 16 bytes long.
 Data: <&#240;A&#140;N&#254;           > F0 41 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FE4E8BE510, 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 0x000001FE4E8C37A0, 16 bytes long.
 Data: <8A&#140;N&#254;           > 38 41 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FE4E8C3700, 16 bytes long.
 Data: < A&#140;N&#254;           > 10 41 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FE4E8C3D90, 16 bytes long.
 Data: <&#232;@&#140;N&#254;           > E8 40 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FE4E8C3070, 16 bytes long.
 Data: <&#192;@&#140;N&#254;           > C0 40 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FE4E8C33E0, 16 bytes long.
 Data: < @&#140;N&#254;           > 98 40 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FE4E8C3C00, 16 bytes long.
 Data: <p@&#140;N&#254;           > 70 40 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FE4E8C36B0, 16 bytes long.
 Data: < &#212;&#139;N&#254;           > 90 D4 8B 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FE4E8BD490, 40 bytes long.
 Data: <&#176;6&#140;N&#254;    &#208;KP&#254;   > B0 36 8C 4E FE 01 00 00 10 D0 4B 50 FE 01 00 00 
{258} normal block at 0x000001FE4E8C3020, 16 bytes long.
 Data: <P@&#140;N&#254;           > 50 40 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FE4E8C3390, 16 bytes long.
 Data: <(@&#140;N&#254;           > 28 40 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FE4E8BF050, 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 0x000001FE4E8C3340, 16 bytes long.
 Data: < @&#140;N&#254;           > 00 40 8C 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001FE4E8C4000, 992 bytes long.
 Data: <@3&#140;N&#254;   P&#240;&#139;N&#254;   > 40 33 8C 4E FE 01 00 00 50 F0 8B 4E FE 01 00 00 
{90} normal block at 0x000001FE4E8BE990, 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 0x000001FE4E8BB9F0, 16 bytes long.
 Data: <&#240;&#209;&#139;N&#254;           > F0 D1 8B 4E FE 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001FE4E8BD1F0, 40 bytes long.
 Data: <&#240;&#185;&#139;N&#254;    &#233;&#139;N&#254;   > F0 B9 8B 4E FE 01 00 00 90 E9 8B 4E FE 01 00 00 
{67} normal block at 0x000001FE4E8BB860, 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 0x000001FE4E8BAD70, 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 0x000001FE4E8BAC30, 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 0x000001FE4E8BABE0, 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 0x000001FE4E8BAD20, 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 0x000001FE4E8BB950, 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 0x000001FE4E8BB360, 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 0x000001FE4E8BAE60, 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 0x000001FE4E8BB770, 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 0x000001FE4E8BB040, 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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