Task 38613751

Name CDK2_A14_A11_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-4-6-RND6857_0
Workunit 31566180
Created 17 Apr 2026, 1:09:59 UTC
Sent 17 Apr 2026, 1:10:10 UTC
Report deadline 22 Apr 2026, 1:10:10 UTC
Received 17 Apr 2026, 4:47:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 3 hours 37 min 29 sec
CPU time 3 hours 41 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 832.31 MB
Peak swap size 13.09 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:10:49 (15696): wrapper (7.9.26016): starting
03:10:49 (15696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A11_0.pdb
QB_A14_A11_0.xml
QB_A14_A11.inpcrd
QB_A14_A11_input.yaml
QB_A14_A11.pdb
QB_A14_A11.prmtop
QB_A14_A11_sys.xml
run.bat
run.sh
03:10:51 (15696): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:10:51 (15696): 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
06:47:16 (15696): C:/Windows/system32/cmd.exe exited; CPU time 13288.031250
06:47:16 (15696): 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: 211023835 bytes.
Dumping objects ->
{3835232} normal block at 0x000001FBF70D7790, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001FBF70D7560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001FBF70D72C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x000001FBF70D7480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x000001FBF70D7170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x000001FBF8F08690, 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) : {3835144} normal block at 0x000001FBF70CFE50, 8 bytes long.
 Data: <  ]&#247;&#251;   > 00 00 5D F7 FB 01 00 00 
{3833957} normal block at 0x000001FBF70D01C0, 8 bytes long.
 Data: <&#192;&#231;&#225;&#248;&#251;   > C0 E7 E1 F8 FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FBF70C3C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FBF70C4610, 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 0x000001FBF70D8570, 16 bytes long.
 Data: < &#139; &#247;&#251;           > 88 8B 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FBF70D84D0, 16 bytes long.
 Data: <`&#139; &#247;&#251;           > 60 8B 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FBF70D2730, 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 0x000001FBF70D8480, 16 bytes long.
 Data: <8&#139; &#247;&#251;           > 38 8B 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FBF70D8430, 16 bytes long.
 Data: < &#139; &#247;&#251;           > 10 8B 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FBF70D83E0, 16 bytes long.
 Data: <&#232;&#138; &#247;&#251;           > E8 8A 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FBF70D7940, 16 bytes long.
 Data: <&#192;&#138; &#247;&#251;           > C0 8A 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FBF70D71E0, 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 0x000001FBF70D78F0, 16 bytes long.
 Data: <x- &#247;&#251;           > 78 2D 0C F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FBF70D1EF0, 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 0x000001FBF70D7F80, 16 bytes long.
 Data: <P- &#247;&#251;           > 50 2D 0C F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FBF70D7DA0, 16 bytes long.
 Data: <(- &#247;&#251;           > 28 2D 0C F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FBF70D82A0, 16 bytes long.
 Data: < - &#247;&#251;           > 00 2D 0C F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FBF70D7DF0, 16 bytes long.
 Data: <&#216;, &#247;&#251;           > D8 2C 0C F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FBF70D8390, 16 bytes long.
 Data: <&#176;, &#247;&#251;           > B0 2C 0C F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FBF70D8340, 16 bytes long.
 Data: < , &#247;&#251;           > 88 2C 0C F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FBF70D1B90, 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 0x000001FBF70D8250, 16 bytes long.
 Data: <`, &#247;&#251;           > 60 2C 0C F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FBF70C2C60, 320 bytes long.
 Data: <P&#130; &#247;&#251;      &#247;&#251;   > 50 82 0D F7 FB 01 00 00 90 1B 0D F7 FB 01 00 00 
{274} normal block at 0x000001FBF70D81B0, 16 bytes long.
 Data: <&#160;&#138; &#247;&#251;           > A0 8A 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FBF70D86B0, 16 bytes long.
 Data: <x&#138; &#247;&#251;           > 78 8A 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FBF70D1E90, 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 0x000001FBF70D8660, 16 bytes long.
 Data: <P&#138; &#247;&#251;           > 50 8A 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FBF70D1F50, 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 0x000001FBF70D7E40, 16 bytes long.
 Data: < &#137; &#247;&#251;           > 98 89 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FBF70D78A0, 16 bytes long.
 Data: <p&#137; &#247;&#251;           > 70 89 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FBF70D82F0, 16 bytes long.
 Data: <H&#137; &#247;&#251;           > 48 89 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FBF70D7C60, 16 bytes long.
 Data: < &#137; &#247;&#251;           > 20 89 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FBF70D87F0, 16 bytes long.
 Data: <&#248;  &#247;&#251;           > F8 88 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FBF70D8700, 16 bytes long.
 Data: <&#208;  &#247;&#251;           > D0 88 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FBF70D7A30, 16 bytes long.
 Data: < p &#247;&#251;           > 90 70 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FBF70D7090, 40 bytes long.
 Data: <0z &#247;&#251;    &#134;&#240;&#248;&#251;   > 30 7A 0D F7 FB 01 00 00 90 86 F0 F8 FB 01 00 00 
{260} normal block at 0x000001FBF70D7A80, 16 bytes long.
 Data: <&#176;  &#247;&#251;           > B0 88 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FBF70D7F30, 16 bytes long.
 Data: <   &#247;&#251;           > 88 88 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FBF70D1C50, 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 0x000001FBF70D8200, 16 bytes long.
 Data: <`  &#247;&#251;           > 60 88 0D F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FBF70D8860, 992 bytes long.
 Data: < &#130; &#247;&#251;   P  &#247;&#251;   > 00 82 0D F7 FB 01 00 00 50 1C 0D F7 FB 01 00 00 
{92} normal block at 0x000001FBF70D2550, 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 0x000001FBF70CFEF0, 16 bytes long.
 Data: <@&#195; &#247;&#251;           > 40 C3 0B F7 FB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FBF70BC340, 40 bytes long.
 Data: <&#240;&#254; &#247;&#251;   P% &#247;&#251;   > F0 FE 0C F7 FB 01 00 00 50 25 0D F7 FB 01 00 00 
{69} normal block at 0x000001FBF70CF900, 16 bytes long.
 Data: < &#234; &#180;&#247;           > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FBF70CFB80, 16 bytes long.
 Data: <@&#233; &#180;&#247;           > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FBF70D0260, 16 bytes long.
 Data: <&#248;W &#180;&#247;           > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FBF70CFA90, 16 bytes long.
 Data: <&#216;W &#180;&#247;           > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FBF70CF770, 16 bytes long.
 Data: <P  &#180;&#247;           > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FBF70CFCC0, 16 bytes long.
 Data: <0  &#180;&#247;           > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FBF70D0170, 16 bytes long.
 Data: <&#224;  &#180;&#247;           > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FBF70CF8B0, 16 bytes long.
 Data: <   &#180;&#247;           > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FBF70CF6D0, 16 bytes long.
 Data: <p  &#180;&#247;           > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FBF70CFE00, 16 bytes long.
 Data: < &#192; &#180;&#247;           > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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