Task 38605269

Name PTP1B_A08_A02_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND7537_0
Workunit 31559208
Created 13 Apr 2026, 12:37:05 UTC
Sent 13 Apr 2026, 12:37:14 UTC
Report deadline 18 Apr 2026, 12:37:14 UTC
Received 14 Apr 2026, 9:47:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 4 hours 10 min 37 sec
CPU time 4 hours 10 min 37 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 572.98 MB
Peak swap size 9.70 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:42:38 (20300): wrapper (7.9.26016): starting
06:42:38 (20300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
06:42:41 (20300): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:42:41 (20300): 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
11:45:56 (20300): C:/Windows/system32/cmd.exe exited; CPU time 15037.406250
11:45:56 (20300): 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: 188507531 bytes.
Dumping objects ->
{3835251} normal block at 0x00000209B3789C20, 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 0x00000209B18E0780, 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 0x00000209B18E04E0, 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 0x00000209B18E0710, 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 0x00000209B18E0390, 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 0x00000209B3799B80, 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 0x00000209B3787D30, 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 0x00000209B18DDB00, 8 bytes long.
 Data: <  &#238;&#177;	   > 00 00 EE B1 09 02 00 00 
{3834559} normal block at 0x00000209B18CE0A0, 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 0x00000209B18DDD30, 8 bytes long.
 Data: <&#176;&#215;&#140;&#177;	   > B0 D7 8C B1 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000209B18D0A60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000209B18D1DB0, 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 0x00000209B18E5820, 16 bytes long.
 Data: < g&#142;&#177;	           > 98 67 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000209B18E5F00, 16 bytes long.
 Data: <pg&#142;&#177;	           > 70 67 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000209B18E0CE0, 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 0x00000209B18E5BE0, 16 bytes long.
 Data: <Hg&#142;&#177;	           > 48 67 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000209B18E5B90, 16 bytes long.
 Data: < g&#142;&#177;	           > 20 67 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000209B18E5B40, 16 bytes long.
 Data: <&#248;f&#142;&#177;	           > F8 66 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000209B18E5960, 16 bytes long.
 Data: <&#208;f&#142;&#177;	           > D0 66 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000209B18E06A0, 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 0x00000209B18E6040, 16 bytes long.
 Data: < &#243;&#140;&#177;	           > 08 F3 8C B1 09 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000209B18E1520, 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 0x00000209B18E5A00, 16 bytes long.
 Data: <&#224;&#242;&#140;&#177;	           > E0 F2 8C B1 09 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000209B18E59B0, 16 bytes long.
 Data: <&#184;&#242;&#140;&#177;	           > B8 F2 8C B1 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000209B18E5AA0, 16 bytes long.
 Data: < &#242;&#140;&#177;	           > 90 F2 8C B1 09 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000209B18E55F0, 16 bytes long.
 Data: <h&#242;&#140;&#177;	           > 68 F2 8C B1 09 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000209B18E5910, 16 bytes long.
 Data: <@&#242;&#140;&#177;	           > 40 F2 8C B1 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000209B18E5EB0, 16 bytes long.
 Data: < &#242;&#140;&#177;	           > 18 F2 8C B1 09 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000209B18E1940, 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 0x00000209B18E5FF0, 16 bytes long.
 Data: <&#240;&#241;&#140;&#177;	           > F0 F1 8C B1 09 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000209B18CF1F0, 320 bytes long.
 Data: <&#240;_&#142;&#177;	   @ &#142;&#177;	   > F0 5F 8E B1 09 02 00 00 40 19 8E B1 09 02 00 00 
{273} normal block at 0x00000209B18E55A0, 16 bytes long.
 Data: <&#176;f&#142;&#177;	           > B0 66 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000209B18E58C0, 16 bytes long.
 Data: < f&#142;&#177;	           > 88 66 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000209B18E14C0, 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 0x00000209B18E5550, 16 bytes long.
 Data: <`f&#142;&#177;	           > 60 66 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000209B18E0E60, 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 0x00000209B18E6130, 16 bytes long.
 Data: <&#168;e&#142;&#177;	           > A8 65 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000209B18E5E60, 16 bytes long.
 Data: < e&#142;&#177;	           > 80 65 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000209B18E5A50, 16 bytes long.
 Data: <Xe&#142;&#177;	           > 58 65 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000209B18E5C30, 16 bytes long.
 Data: <0e&#142;&#177;	           > 30 65 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000209B18E5E10, 16 bytes long.
 Data: < e&#142;&#177;	           > 08 65 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000209B18E5AF0, 16 bytes long.
 Data: <&#224;d&#142;&#177;	           > E0 64 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000209B18E5DC0, 16 bytes long.
 Data: <&#240; &#142;&#177;	           > F0 07 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000209B18E07F0, 40 bytes long.
 Data: <&#192;]&#142;&#177;	    &#155;y&#179;	   > C0 5D 8E B1 09 02 00 00 80 9B 79 B3 09 02 00 00 
{259} normal block at 0x00000209B18E5690, 16 bytes long.
 Data: <&#192;d&#142;&#177;	           > C0 64 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000209B18E5500, 16 bytes long.
 Data: < d&#142;&#177;	           > 98 64 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000209B18E1760, 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 0x00000209B18E5D70, 16 bytes long.
 Data: <pd&#142;&#177;	           > 70 64 8E B1 09 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000209B18E6470, 992 bytes long.
 Data: <p]&#142;&#177;	   ` &#142;&#177;	   > 70 5D 8E B1 09 02 00 00 60 17 8E B1 09 02 00 00 
{91} normal block at 0x00000209B18E1100, 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 0x00000209B18DDEC0, 16 bytes long.
 Data: <&#240;&#238;&#140;&#177;	           > F0 EE 8C B1 09 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000209B18CEEF0, 40 bytes long.
 Data: <&#192;&#222; &#177;	     &#142;&#177;	   > C0 DE 8D B1 09 02 00 00 00 11 8E B1 09 02 00 00 
{68} normal block at 0x00000209B18DD740, 16 bytes long.
 Data: < &#234;|&#174;&#246;           > 80 EA 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000209B18DD8D0, 16 bytes long.
 Data: <@&#233;|&#174;&#246;           > 40 E9 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000209B18DD880, 16 bytes long.
 Data: <&#248;Wy&#174;&#246;           > F8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000209B18DD1F0, 16 bytes long.
 Data: <&#216;Wy&#174;&#246;           > D8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000209B18DD3D0, 16 bytes long.
 Data: <P y&#174;&#246;           > 50 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000209B18DD5B0, 16 bytes long.
 Data: <0 y&#174;&#246;           > 30 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000209B18DD6A0, 16 bytes long.
 Data: <&#224; y&#174;&#246;           > E0 02 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000209B18DD560, 16 bytes long.
 Data: <  y&#174;&#246;           > 10 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000209B18DD1A0, 16 bytes long.
 Data: <p y&#174;&#246;           > 70 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000209B18DD6F0, 16 bytes long.
 Data: < &#192;w&#174;&#246;           > 18 C0 77 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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