Task 38599607

Name PTP1B_A13_A03_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND0085_0
Workunit 31554488
Created 8 Apr 2026, 19:21:15 UTC
Sent 8 Apr 2026, 19:21:33 UTC
Report deadline 13 Apr 2026, 19:21:33 UTC
Received 9 Apr 2026, 5:15:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 6 hours 40 min 34 sec
CPU time 6 hours 40 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 650.02 MB
Peak swap size 24.94 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:51:14 (20860): wrapper (7.9.26016): starting
00:51:14 (20860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A03_0.pdb
QB_A13_A03_0.xml
QB_A13_A03.inpcrd
QB_A13_A03_input.yaml
QB_A13_A03.pdb
QB_A13_A03.prmtop
QB_A13_A03_sys.xml
run.bat
run.sh
00:51:15 (20860): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:51:15 (20860): 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\3\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\3\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
07:14:40 (20860): C:/Windows/system32/cmd.exe exited; CPU time 24034.593750
07:14:40 (20860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 348561623 bytes.
Dumping objects ->
{3835225} normal block at 0x0000025F4F5DB6A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000025F4F5DB400, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000025F4F5DB5C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x0000025F4F5DB630, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000025F4D88E390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x0000025F4F6076E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x0000025F4D8E57F0, 140 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) : {3835136} normal block at 0x0000025F4D886A60, 8 bytes long.
 Data: <  &#130;M_   > 00 00 82 4D 5F 02 00 00 
{3834534} normal block at 0x0000025F4D8E6690, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000025F4D887410, 8 bytes long.
 Data: <0&#229;jO_   > 30 E5 6A 4F 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000025F4D88F090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025F4D87C6C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000025F4D8908F0, 16 bytes long.
 Data: <x &#137;M_           > 78 14 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025F4D890620, 16 bytes long.
 Data: <P &#137;M_           > 50 14 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025F4D88A0E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000025F4D890940, 16 bytes long.
 Data: <( &#137;M_           > 28 14 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025F4D890120, 16 bytes long.
 Data: <  &#137;M_           > 00 14 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025F4D8900D0, 16 bytes long.
 Data: <&#216; &#137;M_           > D8 13 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025F4D890300, 16 bytes long.
 Data: <&#176; &#137;M_           > B0 13 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025F4D88E630, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000025F4D8901C0, 16 bytes long.
 Data: <8&#158; M_           > 38 9E 88 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025F4D88A1A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000025F4D890760, 16 bytes long.
 Data: < &#158; M_           > 10 9E 88 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025F4D8909E0, 16 bytes long.
 Data: <&#232;  M_           > E8 9D 88 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025F4D890170, 16 bytes long.
 Data: <&#192;  M_           > C0 9D 88 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025F4D890CB0, 16 bytes long.
 Data: <   M_           > 98 9D 88 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025F4D890DF0, 16 bytes long.
 Data: <p  M_           > 70 9D 88 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025F4D890080, 16 bytes long.
 Data: <H  M_           > 48 9D 88 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025F4D88A620, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000025F4D8908A0, 16 bytes long.
 Data: <   M_           > 20 9D 88 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025F4D889D20, 320 bytes long.
 Data: <&#160; &#137;M_    &#166; M_   > A0 08 89 4D 5F 02 00 00 20 A6 88 4D 5F 02 00 00 
{270} normal block at 0x0000025F4D890C60, 16 bytes long.
 Data: <  &#137;M_           > 90 13 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025F4D8905D0, 16 bytes long.
 Data: <h &#137;M_           > 68 13 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025F4D88ABC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000025F4D890A80, 16 bytes long.
 Data: <@ &#137;M_           > 40 13 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025F4D88AE60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000025F4D8904E0, 16 bytes long.
 Data: <  &#137;M_           > 88 12 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025F4D890800, 16 bytes long.
 Data: <` &#137;M_           > 60 12 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025F4D890490, 16 bytes long.
 Data: <8 &#137;M_           > 38 12 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025F4D890440, 16 bytes long.
 Data: <  &#137;M_           > 10 12 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025F4D890850, 16 bytes long.
 Data: <&#232; &#137;M_           > E8 11 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025F4D8903A0, 16 bytes long.
 Data: <&#192; &#137;M_           > C0 11 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025F4D890530, 16 bytes long.
 Data: <&#176;&#233; M_           > B0 E9 88 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025F4D88E9B0, 40 bytes long.
 Data: <0 &#137;M_   &#224;v`O_   > 30 05 89 4D 5F 02 00 00 E0 76 60 4F 5F 02 00 00 
{256} normal block at 0x0000025F4D890D50, 16 bytes long.
 Data: <&#160; &#137;M_           > A0 11 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025F4D8907B0, 16 bytes long.
 Data: <x &#137;M_           > 78 11 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025F4D88A680, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000025F4D890710, 16 bytes long.
 Data: <P &#137;M_           > 50 11 89 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000025F4D891150, 992 bytes long.
 Data: <  &#137;M_    &#166; M_   > 10 07 89 4D 5F 02 00 00 80 A6 88 4D 5F 02 00 00 
{88} normal block at 0x0000025F4D88A440, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000025F4D886920, 16 bytes long.
 Data: <&#192;&#229; M_           > C0 E5 88 4D 5F 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000025F4D88E5C0, 40 bytes long.
 Data: < i M_   @&#164; M_   > 20 69 88 4D 5F 02 00 00 40 A4 88 4D 5F 02 00 00 
{65} normal block at 0x0000025F4D886DD0, 16 bytes long.
 Data: < &#234;&#185;1&#247;           > 80 EA B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025F4D886F60, 16 bytes long.
 Data: <@&#233;&#185;1&#247;           > 40 E9 B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025F4D886A10, 16 bytes long.
 Data: <&#248;W&#182;1&#247;           > F8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025F4D887280, 16 bytes long.
 Data: <&#216;W&#182;1&#247;           > D8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025F4D887230, 16 bytes long.
 Data: <P &#182;1&#247;           > 50 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025F4D887640, 16 bytes long.
 Data: <0 &#182;1&#247;           > 30 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025F4D8875F0, 16 bytes long.
 Data: <&#224; &#182;1&#247;           > E0 02 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025F4D887500, 16 bytes long.
 Data: <  &#182;1&#247;           > 10 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025F4D8874B0, 16 bytes long.
 Data: <p &#182;1&#247;           > 70 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025F4D886FB0, 16 bytes long.
 Data: < &#192;&#180;1&#247;           > 18 C0 B4 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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