Task 38610206

Name CDK2_A05_A14_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND1146_0
Workunit 31563148
Created 15 Apr 2026, 7:36:36 UTC
Sent 15 Apr 2026, 7:36:42 UTC
Report deadline 20 Apr 2026, 7:36:42 UTC
Received 16 Apr 2026, 3:50:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651871
Run time 9 hours 28 min 41 sec
CPU time 9 hours 28 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,690.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 834.58 MB
Peak swap size 9.89 GB
Peak disk usage 3.59 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
21:07:36 (4580): wrapper (7.9.26016): starting
21:07:36 (4580): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A14_0.pdb
QB_A05_A14_0.xml
QB_A05_A14.inpcrd
QB_A05_A14_input.yaml
QB_A05_A14.pdb
QB_A05_A14.prmtop
QB_A05_A14_sys.xml
run.bat
run.sh
21:07:40 (4580): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:07:40 (4580): 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\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:\ProgramData\BOINC\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
05:49:39 (4580): C:/Windows/system32/cmd.exe exited; CPU time 34121.515625
05:49:39 (4580): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 307636603 bytes.
Dumping objects ->
{3835306} normal block at 0x0000027779DB0CA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x0000027779DB16B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x0000027779DB1410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x0000027779DB0B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x0000027779DB1100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x0000027779EA6420, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000002777815A1E0, 180 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) : {3835217} normal block at 0x0000027778129BD0, 8 bytes long.
 Data: <  &#181;yw   > 00 00 B5 79 77 02 00 00 
{3834572} normal block at 0x000002777815A690, 180 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 0x0000027778129130, 8 bytes long.
 Data: <&#176;&#144; xw   > B0 90 15 78 77 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000027778132C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027778115BE0, 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 0x0000027778133C10, 16 bytes long.
 Data: <&#168;N xw           > A8 4E 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027778133BC0, 16 bytes long.
 Data: <&#128;N xw           > 80 4E 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002777812EFF0, 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 0x0000027778133F30, 16 bytes long.
 Data: <XN xw           > 58 4E 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027778133E90, 16 bytes long.
 Data: <0N xw           > 30 4E 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027778134390, 16 bytes long.
 Data: < N xw           > 08 4E 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027778134480, 16 bytes long.
 Data: <&#224;M xw           > E0 4D 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002777812E530, 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 0x0000027778134AC0, 16 bytes long.
 Data: <x[ xw           > 78 5B 11 78 77 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002777812FAD0, 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 0x0000027778134930, 16 bytes long.
 Data: <P[ xw           > 50 5B 11 78 77 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000277781348E0, 16 bytes long.
 Data: <([ xw           > 28 5B 11 78 77 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000277781342A0, 16 bytes long.
 Data: < [ xw           > 00 5B 11 78 77 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027778133D00, 16 bytes long.
 Data: <&#216;Z xw           > D8 5A 11 78 77 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027778133DF0, 16 bytes long.
 Data: <&#176;Z xw           > B0 5A 11 78 77 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027778133E40, 16 bytes long.
 Data: < Z xw           > 88 5A 11 78 77 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002777812FB30, 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 0x0000027778134840, 16 bytes long.
 Data: <`Z xw           > 60 5A 11 78 77 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027778115A60, 320 bytes long.
 Data: <@H xw   0&#251; xw   > 40 48 13 78 77 02 00 00 30 FB 12 78 77 02 00 00 
{268} normal block at 0x0000027778134250, 16 bytes long.
 Data: <&#192;M xw           > C0 4D 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027778134A70, 16 bytes long.
 Data: < M xw           > 98 4D 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002777812FEF0, 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 0x0000027778134660, 16 bytes long.
 Data: <pM xw           > 70 4D 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002777812F230, 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 0x00000277781347F0, 16 bytes long.
 Data: <&#184;L xw           > B8 4C 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027778134160, 16 bytes long.
 Data: <&#144;L xw           > 90 4C 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027778133CB0, 16 bytes long.
 Data: <hL xw           > 68 4C 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027778134340, 16 bytes long.
 Data: <@L xw           > 40 4C 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027778134200, 16 bytes long.
 Data: < L xw           > 18 4C 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000277781342F0, 16 bytes long.
 Data: <&#240;K xw           > F0 4B 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027778134110, 16 bytes long.
 Data: < &#226; xw           > 20 E2 12 78 77 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002777812E220, 40 bytes long.
 Data: < A xw    d&#234;yw   > 10 41 13 78 77 02 00 00 20 64 EA 79 77 02 00 00 
{254} normal block at 0x0000027778133D50, 16 bytes long.
 Data: <&#208;K xw           > D0 4B 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000027778133DA0, 16 bytes long.
 Data: <&#168;K xw           > A8 4B 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002777812F1D0, 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 0x0000027778134890, 16 bytes long.
 Data: <&#128;K xw           > 80 4B 13 78 77 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000027778134B80, 992 bytes long.
 Data: <&#144;H xw   &#208;&#241; xw   > 90 48 13 78 77 02 00 00 D0 F1 12 78 77 02 00 00 
{86} normal block at 0x000002777812F3B0, 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 0x0000027778129C70, 16 bytes long.
 Data: <@&#225; xw           > 40 E1 12 78 77 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002777812E140, 40 bytes long.
 Data: <p&#156; xw   &#176;&#243; xw   > 70 9C 12 78 77 02 00 00 B0 F3 12 78 77 02 00 00 
{63} normal block at 0x0000027778129450, 16 bytes long.
 Data: <&#128;&#234;&#203;&#166;&#246;           > 80 EA CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027778129A40, 16 bytes long.
 Data: <@&#233;&#203;&#166;&#246;           > 40 E9 CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000277781294A0, 16 bytes long.
 Data: <&#248;W&#200;&#166;&#246;           > F8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027778128F50, 16 bytes long.
 Data: <&#216;W&#200;&#166;&#246;           > D8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027778129680, 16 bytes long.
 Data: <P &#200;&#166;&#246;           > 50 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000277781290E0, 16 bytes long.
 Data: <0 &#200;&#166;&#246;           > 30 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027778129AE0, 16 bytes long.
 Data: <&#224; &#200;&#166;&#246;           > E0 02 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000027778129B30, 16 bytes long.
 Data: <  &#200;&#166;&#246;           > 10 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000027778128EB0, 16 bytes long.
 Data: <p &#200;&#166;&#246;           > 70 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000277781299A0, 16 bytes long.
 Data: < &#192;&#198;&#166;&#246;           > 18 C0 C6 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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