Task 38619138

Name CDK2_A09_A01_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-4-6-RND2858_0
Workunit 31570538
Created 18 Apr 2026, 19:04:54 UTC
Sent 18 Apr 2026, 19:04:55 UTC
Report deadline 23 Apr 2026, 19:04:55 UTC
Received 19 Apr 2026, 6:18:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619891
Run time 4 hours 36 min 36 sec
CPU time 4 hours 36 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,318.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 813.56 MB
Peak swap size 11.48 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:49:08 (36324): wrapper (7.9.26016): starting
19:49:08 (36324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A01_0.pdb
QB_A09_A01_0.xml
QB_A09_A01.inpcrd
QB_A09_A01_input.yaml
QB_A09_A01.pdb
QB_A09_A01.prmtop
QB_A09_A01_sys.xml
run.bat
run.sh
19:49:41 (36324): Library/usr/bin/tar.exe exited; CPU time 0.281250
19:49:41 (36324): 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
00:18:15 (36324): C:/Windows/system32/cmd.exe exited; CPU time 16596.515625
00:18:16 (36324): 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: 347250099 bytes.
Dumping objects ->
{3835292} normal block at 0x0000013C17972530, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x0000013C17972680, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000013C17972450, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835259} normal block at 0x0000013C152B5820, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000013C152B54A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835217} normal block at 0x0000013C17970CD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835204} normal block at 0x0000013C152A9980, 8 bytes long.
 Data: <  ' <   > 00 00 27 15 3C 01 00 00 
{3833997} normal block at 0x0000013C152AA740, 8 bytes long.
 Data: <&#160;&#199;&#171; <   > A0 C7 AB 17 3C 01 00 00 
..\zip\boinc_zip.cpp(122) : {330} normal block at 0x0000013C152A1B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x0000013C152ABF80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{314} normal block at 0x0000013C152B8D30, 16 bytes long.
 Data: <x&#149;+ <           > 78 95 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x0000013C152B8B50, 16 bytes long.
 Data: <P&#149;+ <           > 50 95 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x0000013C152B5DF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{311} normal block at 0x0000013C152B85B0, 16 bytes long.
 Data: <(&#149;+ <           > 28 95 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x0000013C152B8AB0, 16 bytes long.
 Data: < &#149;+ <           > 00 95 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000013C152B8240, 16 bytes long.
 Data: <&#216;&#148;+ <           > D8 94 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000013C152B8830, 16 bytes long.
 Data: <&#176;&#148;+ <           > B0 94 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000013C152B5A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{306} normal block at 0x0000013C152B8560, 16 bytes long.
 Data: <8 * <           > 38 11 2A 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000013C152B6750, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{304} normal block at 0x0000013C152B8790, 16 bytes long.
 Data: <  * <           > 10 11 2A 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000013C152B8150, 16 bytes long.
 Data: <&#232; * <           > E8 10 2A 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000013C152B81A0, 16 bytes long.
 Data: <&#192; * <           > C0 10 2A 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000013C152B8B00, 16 bytes long.
 Data: <  * <           > 98 10 2A 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000013C152B84C0, 16 bytes long.
 Data: <p * <           > 70 10 2A 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000013C152B81F0, 16 bytes long.
 Data: <H * <           > 48 10 2A 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000013C152B5EB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{296} normal block at 0x0000013C152B8A60, 16 bytes long.
 Data: <  * <           > 20 10 2A 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013C152A1020, 320 bytes long.
 Data: <`&#138;+ <   &#176;^+ <   > 60 8A 2B 15 3C 01 00 00 B0 5E 2B 15 3C 01 00 00 
{294} normal block at 0x0000013C152B8A10, 16 bytes long.
 Data: < &#148;+ <           > 90 94 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013C152B8060, 16 bytes long.
 Data: <h&#148;+ <           > 68 94 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013C152B65D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{291} normal block at 0x0000013C152B8EC0, 16 bytes long.
 Data: <@&#148;+ <           > 40 94 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013C152B6150, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{289} normal block at 0x0000013C152B8E70, 16 bytes long.
 Data: < &#147;+ <           > 88 93 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013C152B8C90, 16 bytes long.
 Data: <`&#147;+ <           > 60 93 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013C152B80B0, 16 bytes long.
 Data: <8&#147;+ <           > 38 93 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013C152B8330, 16 bytes long.
 Data: < &#147;+ <           > 10 93 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013C152B8E20, 16 bytes long.
 Data: <&#232;&#146;+ <           > E8 92 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013C152B8100, 16 bytes long.
 Data: <&#192;&#146;+ <           > C0 92 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013C152B8BF0, 16 bytes long.
 Data: < Y+ <           > 00 59 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013C152B5900, 40 bytes long.
 Data: <&#240;&#139;+ <   &#208; &#151; <   > F0 8B 2B 15 3C 01 00 00 D0 0C 97 17 3C 01 00 00 
{280} normal block at 0x0000013C152B82E0, 16 bytes long.
 Data: <&#160;&#146;+ <           > A0 92 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013C152B8470, 16 bytes long.
 Data: <x&#146;+ <           > 78 92 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013C152B6630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{277} normal block at 0x0000013C152B8970, 16 bytes long.
 Data: <P&#146;+ <           > 50 92 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013C152B9250, 992 bytes long.
 Data: <p&#137;+ <   0f+ <   > 70 89 2B 15 3C 01 00 00 30 66 2B 15 3C 01 00 00 
{112} normal block at 0x0000013C152B5D30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{111} normal block at 0x0000013C152A98E0, 16 bytes long.
 Data: < U+ <           > 10 55 2B 15 3C 01 00 00 00 00 00 00 00 00 00 00 
{110} normal block at 0x0000013C152B5510, 40 bytes long.
 Data: <&#224; * <   0]+ <   > E0 98 2A 15 3C 01 00 00 30 5D 2B 15 3C 01 00 00 
{89} normal block at 0x0000013C152AA4C0, 16 bytes long.
 Data: < &#234;&#202;A&#247;           > 80 EA CA 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000013C152AA060, 16 bytes long.
 Data: <@&#233;&#202;A&#247;           > 40 E9 CA 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000013C152AA6F0, 16 bytes long.
 Data: <&#248;W&#199;A&#247;           > F8 57 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000013C152A9CA0, 16 bytes long.
 Data: <&#216;W&#199;A&#247;           > D8 57 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000013C152AA420, 16 bytes long.
 Data: <P &#199;A&#247;           > 50 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000013C152A9ED0, 16 bytes long.
 Data: <0 &#199;A&#247;           > 30 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000013C152A9C50, 16 bytes long.
 Data: <&#224; &#199;A&#247;           > E0 02 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000013C152AA3D0, 16 bytes long.
 Data: <  &#199;A&#247;           > 10 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000013C152A9890, 16 bytes long.
 Data: <p &#199;A&#247;           > 70 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000013C152A9C00, 16 bytes long.
 Data: < &#192;&#197;A&#247;           > 18 C0 C5 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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