Task 38610694

Name CDK2_A13_A04_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-2-6-RND6615_0
Workunit 31563549
Created 15 Apr 2026, 12:13:38 UTC
Sent 15 Apr 2026, 12:13:58 UTC
Report deadline 20 Apr 2026, 12:13:58 UTC
Received 16 Apr 2026, 10:52:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 6 hours 0 min 14 sec
CPU time 6 hours 0 min 14 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 784.72 MB
Peak swap size 10.03 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:12:31 (4328): wrapper (7.9.26016): starting
06:12:31 (4328): 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
06:12:35 (4328): Library/usr/bin/tar.exe exited; CPU time 0.062500
06:12:40 (4328): 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
12:50:31 (4328): C:/Windows/system32/cmd.exe exited; CPU time 21614.265625
12:50:31 (4328): 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: 239675505 bytes.
Dumping objects ->
{3835251} normal block at 0x0000023DBDE3DAA0, 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 0x0000023DBBFE0630, 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 0x0000023DBBFE05C0, 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 0x0000023DBBFE09B0, 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 0x0000023DBBFE04E0, 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 0x0000023DBDE8BDA0, 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 0x0000023DBC0BEA60, 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 0x0000023DBBFDE0A0, 8 bytes long.
 Data: <  L&#188;=   > 00 00 4C BC 3D 02 00 00 
{3834559} normal block at 0x0000023DBBFCC110, 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 0x0000023DBBFDD8D0, 8 bytes long.
 Data: <&#224;&#229; &#188;=   > E0 E5 0B BC 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023DBBFD11E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023DBBFD1DB0, 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 0x0000023DBBFE59B0, 16 bytes long.
 Data: < g&#254;&#187;=           > 98 67 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023DBBFE6360, 16 bytes long.
 Data: <pg&#254;&#187;=           > 70 67 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023DBBFE1700, 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 0x0000023DBBFE5F00, 16 bytes long.
 Data: <Hg&#254;&#187;=           > 48 67 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023DBBFE6220, 16 bytes long.
 Data: < g&#254;&#187;=           > 20 67 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023DBBFE5BE0, 16 bytes long.
 Data: <&#248;f&#254;&#187;=           > F8 66 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023DBBFE5870, 16 bytes long.
 Data: <&#208;f&#254;&#187;=           > D0 66 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023DBBFE07F0, 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 0x0000023DBBFE5AA0, 16 bytes long.
 Data: < &#243;&#252;&#187;=           > 08 F3 FC BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023DBBFE0BC0, 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 0x0000023DBBFE60E0, 16 bytes long.
 Data: <&#224;&#242;&#252;&#187;=           > E0 F2 FC BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023DBBFE5B90, 16 bytes long.
 Data: <&#184;&#242;&#252;&#187;=           > B8 F2 FC BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023DBBFE5960, 16 bytes long.
 Data: < &#242;&#252;&#187;=           > 90 F2 FC BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023DBBFE5EB0, 16 bytes long.
 Data: <h&#242;&#252;&#187;=           > 68 F2 FC BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023DBBFE6270, 16 bytes long.
 Data: <@&#242;&#252;&#187;=           > 40 F2 FC BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023DBBFE5820, 16 bytes long.
 Data: < &#242;&#252;&#187;=           > 18 F2 FC BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023DBBFE1340, 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 0x0000023DBBFE56E0, 16 bytes long.
 Data: <&#240;&#241;&#252;&#187;=           > F0 F1 FC BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023DBBFCF1F0, 320 bytes long.
 Data: <&#224;V&#254;&#187;=   @ &#254;&#187;=   > E0 56 FE BB 3D 02 00 00 40 13 FE BB 3D 02 00 00 
{273} normal block at 0x0000023DBBFE6090, 16 bytes long.
 Data: <&#176;f&#254;&#187;=           > B0 66 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023DBBFE5690, 16 bytes long.
 Data: < f&#254;&#187;=           > 88 66 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023DBBFE1A00, 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 0x0000023DBBFE5E10, 16 bytes long.
 Data: <`f&#254;&#187;=           > 60 66 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023DBBFE0C80, 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 0x0000023DBBFE6310, 16 bytes long.
 Data: <&#168;e&#254;&#187;=           > A8 65 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023DBBFE57D0, 16 bytes long.
 Data: < e&#254;&#187;=           > 80 65 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023DBBFE5780, 16 bytes long.
 Data: <Xe&#254;&#187;=           > 58 65 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023DBBFE5FF0, 16 bytes long.
 Data: <0e&#254;&#187;=           > 30 65 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023DBBFE5FA0, 16 bytes long.
 Data: < e&#254;&#187;=           > 08 65 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023DBBFE6130, 16 bytes long.
 Data: <&#224;d&#254;&#187;=           > E0 64 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023DBBFE54B0, 16 bytes long.
 Data: <  &#254;&#187;=           > 80 07 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023DBBFE0780, 40 bytes long.
 Data: <&#176;T&#254;&#187;=   &#160;&#189;&#232;&#189;=   > B0 54 FE BB 3D 02 00 00 A0 BD E8 BD 3D 02 00 00 
{259} normal block at 0x0000023DBBFE5E60, 16 bytes long.
 Data: <&#192;d&#254;&#187;=           > C0 64 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023DBBFE5730, 16 bytes long.
 Data: < d&#254;&#187;=           > 98 64 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023DBBFE11C0, 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 0x0000023DBBFE5640, 16 bytes long.
 Data: <pd&#254;&#187;=           > 70 64 FE BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023DBBFE6470, 992 bytes long.
 Data: <@V&#254;&#187;=   &#192; &#254;&#187;=   > 40 56 FE BB 3D 02 00 00 C0 11 FE BB 3D 02 00 00 
{91} normal block at 0x0000023DBBFE1100, 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 0x0000023DBBFDD1F0, 16 bytes long.
 Data: <0&#229;&#252;&#187;=           > 30 E5 FC BB 3D 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000023DBBFCE530, 40 bytes long.
 Data: <&#240;&#209;&#253;&#187;=     &#254;&#187;=   > F0 D1 FD BB 3D 02 00 00 00 11 FE BB 3D 02 00 00 
{68} normal block at 0x0000023DBBFDDA60, 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 0x0000023DBBFDD740, 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 0x0000023DBBFDDBF0, 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 0x0000023DBBFDD6F0, 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 0x0000023DBBFDD6A0, 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 0x0000023DBBFDD830, 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 0x0000023DBBFDDA10, 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 0x0000023DBBFDE0F0, 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 0x0000023DBBFDDF60, 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 0x0000023DBBFDD9C0, 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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