Task 38611382

Name PTP1B_A01_A07_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND4083_1
Workunit 31557719
Created 15 Apr 2026, 18:59:34 UTC
Sent 15 Apr 2026, 18:59:48 UTC
Report deadline 20 Apr 2026, 18:59:48 UTC
Received 16 Apr 2026, 7:43:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 5 hours 8 min 29 sec
CPU time 4 hours 32 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 550.36 MB
Peak swap size 12.70 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:20:40 (17888): wrapper (7.9.26016): starting
21:20:40 (17888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A07_0.pdb
QB_A01_A07_0.xml
QB_A01_A07.inpcrd
QB_A01_A07_input.yaml
QB_A01_A07.pdb
QB_A01_A07.prmtop
QB_A01_A07_sys.xml
run.bat
run.sh
21:20:41 (17888): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:20:41 (17888): 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
02:28:16 (17888): C:/Windows/system32/cmd.exe exited; CPU time 16354.750000
02:28:16 (17888): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 229845775 bytes.
Dumping objects ->
{3835566} normal block at 0x000001A9EAAF5720, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001A9EAAF56B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001A9EAAF5250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000001A9EAAF51E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001A9EAAF5330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000001A9EC7F5380, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001A9EAAF5E00, 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) : {3835477} normal block at 0x000001A9EAAEEF60, 8 bytes long.
 Data: <  &#171;&#234;&#169;   > 00 00 AB EA A9 01 00 00 
{3834701} normal block at 0x000001A9EAAF5F30, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001A9EAAEF230, 8 bytes long.
 Data: <` x&#236;&#169;   > 60 03 78 EC A9 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001A9EAAE2AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A9EAAE3A40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001A9EAAF6990, 16 bytes long.
 Data: <&#184;s&#175;&#234;&#169;           > B8 73 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A9EAAF68A0, 16 bytes long.
 Data: < s&#175;&#234;&#169;           > 90 73 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A9EAAF1DA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001A9EAAF6300, 16 bytes long.
 Data: <hs&#175;&#234;&#169;           > 68 73 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A9EAAF63F0, 16 bytes long.
 Data: <@s&#175;&#234;&#169;           > 40 73 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A9EAAF6350, 16 bytes long.
 Data: < s&#175;&#234;&#169;           > 18 73 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A9EAAF6F30, 16 bytes long.
 Data: <&#240;r&#175;&#234;&#169;           > F0 72 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A9EAAE1980, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001A9EAAF6CB0, 16 bytes long.
 Data: <H &#174;&#234;&#169;           > 48 08 AE EA A9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A9EAAF2040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001A9EAAF6EE0, 16 bytes long.
 Data: <  &#174;&#234;&#169;           > 20 08 AE EA A9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A9EAAF6C60, 16 bytes long.
 Data: <&#248; &#174;&#234;&#169;           > F8 07 AE EA A9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A9EAAF6E90, 16 bytes long.
 Data: <&#208; &#174;&#234;&#169;           > D0 07 AE EA A9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A9EAAF62B0, 16 bytes long.
 Data: <&#168; &#174;&#234;&#169;           > A8 07 AE EA A9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A9EAAF6850, 16 bytes long.
 Data: <  &#174;&#234;&#169;           > 80 07 AE EA A9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A9EAAF6620, 16 bytes long.
 Data: <X &#174;&#234;&#169;           > 58 07 AE EA A9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A9EAAF1C80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001A9EAAF6DF0, 16 bytes long.
 Data: <0 &#174;&#234;&#169;           > 30 07 AE EA A9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A9EAAE0730, 320 bytes long.
 Data: <&#240;m&#175;&#234;&#169;     &#175;&#234;&#169;   > F0 6D AF EA A9 01 00 00 80 1C AF EA A9 01 00 00 
{272} normal block at 0x000001A9EAAF6C10, 16 bytes long.
 Data: <&#208;r&#175;&#234;&#169;           > D0 72 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A9EAAF6800, 16 bytes long.
 Data: <&#168;r&#175;&#234;&#169;           > A8 72 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A9EAAF2700, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001A9EAAF63A0, 16 bytes long.
 Data: < r&#175;&#234;&#169;           > 80 72 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A9EAAF2580, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001A9EAAF6DA0, 16 bytes long.
 Data: <&#200;q&#175;&#234;&#169;           > C8 71 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A9EAAF6260, 16 bytes long.
 Data: <&#160;q&#175;&#234;&#169;           > A0 71 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A9EAAF6710, 16 bytes long.
 Data: <xq&#175;&#234;&#169;           > 78 71 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A9EAAF65D0, 16 bytes long.
 Data: <Pq&#175;&#234;&#169;           > 50 71 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A9EAAF6BC0, 16 bytes long.
 Data: <(q&#175;&#234;&#169;           > 28 71 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A9EAAF6E40, 16 bytes long.
 Data: < q&#175;&#234;&#169;           > 00 71 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A9EAAF6120, 16 bytes long.
 Data: <0&#190;&#173;&#234;&#169;           > 30 BE AD EA A9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A9EAADBE30, 40 bytes long.
 Data: < a&#175;&#234;&#169;    S &#236;&#169;   > 20 61 AF EA A9 01 00 00 80 53 7F EC A9 01 00 00 
{258} normal block at 0x000001A9EAAF6A30, 16 bytes long.
 Data: <&#224;p&#175;&#234;&#169;           > E0 70 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A9EAAF6AD0, 16 bytes long.
 Data: <&#184;p&#175;&#234;&#169;           > B8 70 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A9EAAF1AA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001A9EAAF6170, 16 bytes long.
 Data: < p&#175;&#234;&#169;           > 90 70 AF EA A9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A9EAAF7090, 992 bytes long.
 Data: <pa&#175;&#234;&#169;   &#160; &#175;&#234;&#169;   > 70 61 AF EA A9 01 00 00 A0 1A AF EA A9 01 00 00 
{90} normal block at 0x000001A9EAAF1EC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001A9EAAEEAB0, 16 bytes long.
 Data: < &#208;&#173;&#234;&#169;           > 80 D0 AD EA A9 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001A9EAADD080, 40 bytes long.
 Data: <&#176;&#234;&#174;&#234;&#169;   &#192; &#175;&#234;&#169;   > B0 EA AE EA A9 01 00 00 C0 1E AF EA A9 01 00 00 
{67} normal block at 0x000001A9EAAEF3C0, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A9EAAEE830, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A9EAAEF410, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A9EAAEF000, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A9EAAEE7E0, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A9EAAEE920, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A9EAAEEBF0, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A9EAAEF280, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A9EAAEE740, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A9EAAEF370, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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