Task 38612725

Name CDK2_A13_A04_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND6615_0
Workunit 31565301
Created 16 Apr 2026, 10:52:25 UTC
Sent 16 Apr 2026, 10:52:34 UTC
Report deadline 21 Apr 2026, 10:52:34 UTC
Received 17 Apr 2026, 6:35:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 6 hours 1 min 5 sec
CPU time 6 hours 1 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 808.15 MB
Peak swap size 10.03 GB
Peak disk usage 3.15 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:55:03 (20576): wrapper (7.9.26016): starting
01:55:03 (20576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A04_0.pdb
QB_A13_A04_0.xml
QB_A13_A04.inpcrd
QB_A13_A04_input.yaml
QB_A13_A04.pdb
QB_A13_A04.prmtop
QB_A13_A04_sys.xml
run.bat
run.sh
01:55:06 (20576): Library/usr/bin/tar.exe exited; CPU time 0.140625
01:55:06 (20576): 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\1\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\1\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
08:34:47 (20576): C:/Windows/system32/cmd.exe exited; CPU time 21665.421875
08:34:47 (20576): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 273883647 bytes.
Dumping objects ->
{3835251} normal block at 0x00000207C8469670, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000207C6790320, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000207C67909B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x00000207C6790A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x00000207C6790710, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x00000207C8478B00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x00000207C84687E0, 235 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) : {3835161} normal block at 0x00000207C678DC90, 8 bytes long.
 Data: <  &#207;&#198;    > 00 00 CF C6 07 02 00 00 
{3834559} normal block at 0x00000207C677E0A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000207C678DF60, 8 bytes long.
 Data: <&#176;&#215;w&#198;    > B0 D7 77 C6 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000207C6780F60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000207C67826B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000207C6795D20, 16 bytes long.
 Data: < gy&#198;            > 98 67 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000207C6795FA0, 16 bytes long.
 Data: <pgy&#198;            > 70 67 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000207C6791040, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000207C6795550, 16 bytes long.
 Data: <Hgy&#198;            > 48 67 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000207C6796360, 16 bytes long.
 Data: < gy&#198;            > 20 67 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000207C67963B0, 16 bytes long.
 Data: <&#248;fy&#198;            > F8 66 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000207C67962C0, 16 bytes long.
 Data: <&#208;fy&#198;            > D0 66 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000207C67905C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000207C6795F50, 16 bytes long.
 Data: < &#243;w&#198;            > 08 F3 77 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000207C67912E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000207C6795690, 16 bytes long.
 Data: <&#224;&#242;w&#198;            > E0 F2 77 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000207C6796270, 16 bytes long.
 Data: <&#184;&#242;w&#198;            > B8 F2 77 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000207C6796220, 16 bytes long.
 Data: < &#242;w&#198;            > 90 F2 77 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000207C6795B40, 16 bytes long.
 Data: <h&#242;w&#198;            > 68 F2 77 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000207C6795AF0, 16 bytes long.
 Data: <@&#242;w&#198;            > 40 F2 77 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000207C6796090, 16 bytes long.
 Data: < &#242;w&#198;            > 18 F2 77 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000207C6790F80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000207C6795AA0, 16 bytes long.
 Data: <&#240;&#241;w&#198;            > F0 F1 77 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000207C677F1F0, 320 bytes long.
 Data: <&#160;Zy&#198;      y&#198;    > A0 5A 79 C6 07 02 00 00 80 0F 79 C6 07 02 00 00 
{273} normal block at 0x00000207C6795870, 16 bytes long.
 Data: <&#176;fy&#198;            > B0 66 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000207C6796310, 16 bytes long.
 Data: < fy&#198;            > 88 66 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000207C6790D40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000207C6795500, 16 bytes long.
 Data: <`fy&#198;            > 60 66 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000207C6790E60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000207C6795A00, 16 bytes long.
 Data: <&#168;ey&#198;            > A8 65 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000207C67961D0, 16 bytes long.
 Data: < ey&#198;            > 80 65 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000207C6795B90, 16 bytes long.
 Data: <Xey&#198;            > 58 65 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000207C6796400, 16 bytes long.
 Data: <0ey&#198;            > 30 65 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000207C6795A50, 16 bytes long.
 Data: < ey&#198;            > 08 65 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000207C6795820, 16 bytes long.
 Data: <&#224;dy&#198;            > E0 64 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000207C6795F00, 16 bytes long.
 Data: <  y&#198;            > 00 04 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000207C6790400, 40 bytes long.
 Data: < _y&#198;     &#139;G&#200;    > 00 5F 79 C6 07 02 00 00 00 8B 47 C8 07 02 00 00 
{259} normal block at 0x00000207C6795DC0, 16 bytes long.
 Data: <&#192;dy&#198;            > C0 64 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000207C6795E60, 16 bytes long.
 Data: < dy&#198;            > 98 64 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000207C6791940, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000207C6796180, 16 bytes long.
 Data: <pdy&#198;            > 70 64 79 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000207C6796470, 992 bytes long.
 Data: < ay&#198;    @ y&#198;    > 80 61 79 C6 07 02 00 00 40 19 79 C6 07 02 00 00 
{91} normal block at 0x00000207C6791400, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000207C678D650, 16 bytes long.
 Data: <&#240;&#238;w&#198;            > F0 EE 77 C6 07 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000207C677EEF0, 40 bytes long.
 Data: <P&#214;x&#198;      y&#198;    > 50 D6 78 C6 07 02 00 00 00 14 79 C6 07 02 00 00 
{68} normal block at 0x00000207C678D330, 16 bytes long.
 Data: < &#234; &#162;&#246;           > 80 EA 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000207C678DCE0, 16 bytes long.
 Data: <@&#233; &#162;&#246;           > 40 E9 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000207C678D470, 16 bytes long.
 Data: <&#248;W &#162;&#246;           > F8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000207C678D5B0, 16 bytes long.
 Data: <&#216;W &#162;&#246;           > D8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000207C678E0A0, 16 bytes long.
 Data: <P  &#162;&#246;           > 50 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000207C678D880, 16 bytes long.
 Data: <0  &#162;&#246;           > 30 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000207C678D7E0, 16 bytes long.
 Data: <&#224;  &#162;&#246;           > E0 02 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000207C678D8D0, 16 bytes long.
 Data: <   &#162;&#246;           > 10 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000207C678E0F0, 16 bytes long.
 Data: <p  &#162;&#246;           > 70 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000207C678DEC0, 16 bytes long.
 Data: < &#192;&#139;&#162;&#246;           > 18 C0 8B A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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