Task 38614250

Name CDK2_A06_A05_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-4-6-RND0440_0
Workunit 31566627
Created 17 Apr 2026, 11:44:34 UTC
Sent 17 Apr 2026, 11:44:43 UTC
Report deadline 22 Apr 2026, 11:44:43 UTC
Received 17 Apr 2026, 15:03:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643666
Run time 3 hours 18 min 29 sec
CPU time 3 hours 18 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,248.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 834.81 MB
Peak swap size 13.17 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:45:24 (12804): wrapper (7.9.26016): starting
13:45:24 (12804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A05_0.pdb
QB_A06_A05_0.xml
QB_A06_A05.inpcrd
QB_A06_A05_input.yaml
QB_A06_A05.pdb
QB_A06_A05.prmtop
QB_A06_A05_sys.xml
run.bat
run.sh
13:45:25 (12804): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:45:25 (12804): 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 'D:\BOINC\slots\8\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 'D:\BOINC\slots\8\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
17:03:19 (12804): C:/Windows/system32/cmd.exe exited; CPU time 11908.000000
17:03:19 (12804): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 168510201 bytes.
Dumping objects ->
{3835573} normal block at 0x000001205BDB48F0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835562} normal block at 0x000001205DC15290, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835551} normal block at 0x000001205DC15AD0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835540} normal block at 0x000001205DC16370, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835529} normal block at 0x000001205DC14ED0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835498} normal block at 0x000001205BDB4C70, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835487} normal block at 0x000001205BDABF40, 200 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) : {3835484} normal block at 0x000001205BDB0150, 8 bytes long.
 Data: <  &#215;[    > 00 00 D7 5B 20 01 00 00 
{3834707} normal block at 0x000001205BDAB170, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001205BDAFFC0, 8 bytes long.
 Data: <&#240;&#200;&#224;[    > F0 C8 E0 5B 20 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001205BDA2180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001205BDA0020, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001205BDB5D00, 16 bytes long.
 Data: <He&#219;[            > 48 65 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001205BDB5760, 16 bytes long.
 Data: < e&#219;[            > 20 65 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001205BDB0970, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001205BDB56C0, 16 bytes long.
 Data: <&#248;d&#219;[            > F8 64 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001205BDB5300, 16 bytes long.
 Data: <&#208;d&#219;[            > D0 64 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001205BDB5E40, 16 bytes long.
 Data: <&#168;d&#219;[            > A8 64 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001205BDB5670, 16 bytes long.
 Data: < d&#219;[            > 80 64 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001205BDB4730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001205BDB5C60, 16 bytes long.
 Data: <  &#218;[            > 08 15 DA 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001205BDB0910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001205BDB5260, 16 bytes long.
 Data: <&#224; &#218;[            > E0 14 DA 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001205BDB5DA0, 16 bytes long.
 Data: <&#184; &#218;[            > B8 14 DA 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001205BDB5F80, 16 bytes long.
 Data: <  &#218;[            > 90 14 DA 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001205BDB5490, 16 bytes long.
 Data: <h &#218;[            > 68 14 DA 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001205BDB53F0, 16 bytes long.
 Data: <@ &#218;[            > 40 14 DA 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001205BDB5580, 16 bytes long.
 Data: <  &#218;[            > 18 14 DA 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001205BDB0850, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001205BDB5F30, 16 bytes long.
 Data: <&#240; &#218;[            > F0 13 DA 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001205BDA13F0, 320 bytes long.
 Data: <0_&#219;[    P &#219;[    > 30 5F DB 5B 20 01 00 00 50 08 DB 5B 20 01 00 00 
{274} normal block at 0x000001205BDB5850, 16 bytes long.
 Data: <`d&#219;[            > 60 64 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001205BDB5DF0, 16 bytes long.
 Data: <8d&#219;[            > 38 64 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001205BDB0E50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001205BDB5A80, 16 bytes long.
 Data: < d&#219;[            > 10 64 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001205BDB03D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001205BDB5EE0, 16 bytes long.
 Data: <Xc&#219;[            > 58 63 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001205BDB6070, 16 bytes long.
 Data: <0c&#219;[            > 30 63 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001205BDB5440, 16 bytes long.
 Data: < c&#219;[            > 08 63 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001205BDB5A30, 16 bytes long.
 Data: <&#224;b&#219;[            > E0 62 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001205BDB57B0, 16 bytes long.
 Data: <&#184;b&#219;[            > B8 62 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001205BDB6160, 16 bytes long.
 Data: < b&#219;[            > 90 62 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001205BDB5620, 16 bytes long.
 Data: <&#224;L&#219;[            > E0 4C DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001205BDB4CE0, 40 bytes long.
 Data: < V&#219;[    pL&#219;[    > 20 56 DB 5B 20 01 00 00 70 4C DB 5B 20 01 00 00 
{260} normal block at 0x000001205BDB61B0, 16 bytes long.
 Data: <pb&#219;[            > 70 62 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001205BDB5990, 16 bytes long.
 Data: <Hb&#219;[            > 48 62 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001205BDB0DF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001205BDB5800, 16 bytes long.
 Data: < b&#219;[            > 20 62 DB 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001205BDB6220, 992 bytes long.
 Data: < X&#219;[    &#240; &#219;[    > 00 58 DB 5B 20 01 00 00 F0 0D DB 5B 20 01 00 00 
{92} normal block at 0x000001205BDB02B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001205BDAFF20, 16 bytes long.
 Data: <@ &#218;[            > 40 0D DA 5B 20 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001205BDA0D40, 40 bytes long.
 Data: < &#255;&#218;[    &#176; &#219;[    > 20 FF DA 5B 20 01 00 00 B0 02 DB 5B 20 01 00 00 
{69} normal block at 0x000001205BDAF6B0, 16 bytes long.
 Data: < &#234; &#232;&#247;           > 80 EA 13 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001205BDAF2F0, 16 bytes long.
 Data: <@&#233; &#232;&#247;           > 40 E9 13 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001205BDAFE80, 16 bytes long.
 Data: <&#248;W &#232;&#247;           > F8 57 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001205BDAF610, 16 bytes long.
 Data: <&#216;W &#232;&#247;           > D8 57 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001205BDAF4D0, 16 bytes long.
 Data: <P  &#232;&#247;           > 50 04 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001205BDAFC00, 16 bytes long.
 Data: <0  &#232;&#247;           > 30 04 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001205BDAF840, 16 bytes long.
 Data: <&#224;  &#232;&#247;           > E0 02 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001205BDB01A0, 16 bytes long.
 Data: <   &#232;&#247;           > 10 04 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001205BDAFF70, 16 bytes long.
 Data: <p  &#232;&#247;           > 70 04 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001205BDAFDE0, 16 bytes long.
 Data: < &#192; &#232;&#247;           > 18 C0 0E E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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