Task 38603305

Name PTP1B_A04_A05_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND6985_0
Workunit 31557589
Created 10 Apr 2026, 15:44:44 UTC
Sent 10 Apr 2026, 15:44:52 UTC
Report deadline 15 Apr 2026, 15:44:52 UTC
Received 10 Apr 2026, 22:48:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 7 hours 3 min 44 sec
CPU time 7 hours 13 min 46 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 672.77 MB
Peak swap size 24.98 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:45:56 (27316): wrapper (7.9.26016): starting
17:45:56 (27316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
17:45:58 (27316): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:45:58 (27316): 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\5\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\5\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
00:47:52 (27316): C:/Windows/system32/cmd.exe exited; CPU time 26026.125000
00:47:52 (27316): 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: 531217027 bytes.
Dumping objects ->
{3835225} normal block at 0x0000022A553E3910, 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 0x0000022A553E38A0, 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 0x0000022A553E3B40, 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 0x0000022A553E3C20, 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 0x0000022A5374F5B0, 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 0x0000022A55489FF0, 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 0x0000022A55575340, 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 0x0000022A53745F90, 8 bytes long.
 Data: <  eS*   > 00 00 65 53 2A 02 00 00 
{3834534} normal block at 0x0000022A55575270, 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 0x0000022A53746120, 8 bytes long.
 Data: <&#192;+>U*   > C0 2B 3E 55 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000022A5374FE50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022A537367D0, 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 0x0000022A53750F20, 16 bytes long.
 Data: < #uS*           > 18 23 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022A537514C0, 16 bytes long.
 Data: <&#240;"uS*           > F0 22 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022A53749D10, 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 0x0000022A53751D80, 16 bytes long.
 Data: <&#200;"uS*           > C8 22 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022A53751970, 16 bytes long.
 Data: <&#160;"uS*           > A0 22 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022A53751C90, 16 bytes long.
 Data: <x"uS*           > 78 22 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022A537516F0, 16 bytes long.
 Data: <P"uS*           > 50 22 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022A5374F310, 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 0x0000022A53751880, 16 bytes long.
 Data: <&#248; tS*           > F8 8F 74 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022A53749FB0, 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 0x0000022A537512E0, 16 bytes long.
 Data: <&#208; tS*           > D0 8F 74 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022A53751420, 16 bytes long.
 Data: <&#168; tS*           > A8 8F 74 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022A537516A0, 16 bytes long.
 Data: <  tS*           > 80 8F 74 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022A53751B00, 16 bytes long.
 Data: <X tS*           > 58 8F 74 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022A53751920, 16 bytes long.
 Data: <0 tS*           > 30 8F 74 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022A53751290, 16 bytes long.
 Data: <  tS*           > 08 8F 74 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022A537499B0, 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 0x0000022A53751790, 16 bytes long.
 Data: <&#224;&#142;tS*           > E0 8E 74 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022A53748EE0, 320 bytes long.
 Data: <  uS*   &#176; tS*   > 90 17 75 53 2A 02 00 00 B0 99 74 53 2A 02 00 00 
{270} normal block at 0x0000022A53751330, 16 bytes long.
 Data: <0"uS*           > 30 22 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022A537518D0, 16 bytes long.
 Data: < "uS*           > 08 22 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022A53749950, 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 0x0000022A53751DD0, 16 bytes long.
 Data: <&#224;!uS*           > E0 21 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022A53749D70, 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 0x0000022A53751380, 16 bytes long.
 Data: <(!uS*           > 28 21 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022A53751240, 16 bytes long.
 Data: < !uS*           > 00 21 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022A537511F0, 16 bytes long.
 Data: <&#216; uS*           > D8 20 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022A53751A60, 16 bytes long.
 Data: <&#176; uS*           > B0 20 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022A537510B0, 16 bytes long.
 Data: <  uS*           > 88 20 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022A53750E80, 16 bytes long.
 Data: <` uS*           > 60 20 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022A53751D30, 16 bytes long.
 Data: < &#246;tS*           > 90 F6 74 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022A5374F690, 40 bytes long.
 Data: <0 uS*   &#240;&#159;HU*   > 30 1D 75 53 2A 02 00 00 F0 9F 48 55 2A 02 00 00 
{256} normal block at 0x0000022A53751650, 16 bytes long.
 Data: <@ uS*           > 40 20 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022A537517E0, 16 bytes long.
 Data: <  uS*           > 18 20 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022A537494D0, 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 0x0000022A53751600, 16 bytes long.
 Data: <&#240; uS*           > F0 1F 75 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022A53751FF0, 992 bytes long.
 Data: <  uS*   &#208;&#148;tS*   > 00 16 75 53 2A 02 00 00 D0 94 74 53 2A 02 00 00 
{88} normal block at 0x0000022A53749A70, 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 0x0000022A53746300, 16 bytes long.
 Data: <`&#244;tS*           > 60 F4 74 53 2A 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000022A5374F460, 40 bytes long.
 Data: < ctS*   p&#154;tS*   > 00 63 74 53 2A 02 00 00 70 9A 74 53 2A 02 00 00 
{65} normal block at 0x0000022A53746080, 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 0x0000022A53746530, 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 0x0000022A53745A90, 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 0x0000022A537468A0, 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 0x0000022A53745F40, 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 0x0000022A53745EF0, 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 0x0000022A537466C0, 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 0x0000022A53745EA0, 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 0x0000022A53746760, 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 0x0000022A53746030, 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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