Task 38624666

Name PTP1B_A07_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND9470_0
Workunit 31575013
Created 23 Apr 2026, 8:24:40 UTC
Sent 23 Apr 2026, 8:24:45 UTC
Report deadline 28 Apr 2026, 8:24:45 UTC
Received 23 Apr 2026, 11:52:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650752
Run time 3 hours 27 min 16 sec
CPU time 3 hours 27 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,320.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 546.68 MB
Peak swap size 6.71 GB
Peak disk usage 3.60 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:25:44 (19460): wrapper (7.9.26016): starting
10:25:44 (19460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A17_0.pdb
QB_A07_A17_0.xml
QB_A07_A17.inpcrd
QB_A07_A17_input.yaml
QB_A07_A17.pdb
QB_A07_A17.prmtop
QB_A07_A17_sys.xml
run.bat
run.sh
10:25:46 (19460): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:25:46 (19460): 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
13:51:47 (19460): C:/Windows/system32/cmd.exe exited; CPU time 12436.671875
13:51:47 (19460): 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: 179951873 bytes.
Dumping objects ->
{3835244} normal block at 0x000001BE420E4FE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001BE420E4F70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001BE420E4DB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835211} normal block at 0x000001BE420E4F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000001BE420E4D40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835169} normal block at 0x000001BE43D15D00, 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) : {3835156} normal block at 0x000001BE420DD140, 8 bytes long.
 Data: <   B&#190;   > 00 00 0A 42 BE 01 00 00 
{3833951} normal block at 0x000001BE420DD370, 8 bytes long.
 Data: <p&#235;&#194;C&#190;   > 70 EB C2 43 BE 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001BE420D0B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BE420D1820, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001BE420E5FA0, 16 bytes long.
 Data: <(i B&#190;           > 28 69 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BE420E6130, 16 bytes long.
 Data: < i B&#190;           > 00 69 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BE420E1000, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001BE420E6090, 16 bytes long.
 Data: <&#216;h B&#190;           > D8 68 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BE420E6590, 16 bytes long.
 Data: <&#176;h B&#190;           > B0 68 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BE420E5B40, 16 bytes long.
 Data: < h B&#190;           > 88 68 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BE420E6220, 16 bytes long.
 Data: <`h B&#190;           > 60 68 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BE420E5130, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001BE420E56E0, 16 bytes long.
 Data: <h&#241; B&#190;           > 68 F1 0C 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BE420E17E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001BE420E60E0, 16 bytes long.
 Data: <@&#241; B&#190;           > 40 F1 0C 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BE420E6310, 16 bytes long.
 Data: < &#241; B&#190;           > 18 F1 0C 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BE420E5910, 16 bytes long.
 Data: <&#240;&#240; B&#190;           > F0 F0 0C 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BE420E63B0, 16 bytes long.
 Data: <&#200;&#240; B&#190;           > C8 F0 0C 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BE420E5F50, 16 bytes long.
 Data: <&#160;&#240; B&#190;           > A0 F0 0C 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BE420E5690, 16 bytes long.
 Data: <x&#240; B&#190;           > 78 F0 0C 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BE420E09A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001BE420E5730, 16 bytes long.
 Data: <P&#240; B&#190;           > 50 F0 0C 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BE420CF050, 320 bytes long.
 Data: <0W B&#190;   &#160;	 B&#190;   > 30 57 0E 42 BE 01 00 00 A0 09 0E 42 BE 01 00 00 
{271} normal block at 0x000001BE420E5640, 16 bytes long.
 Data: <@h B&#190;           > 40 68 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BE420E5F00, 16 bytes long.
 Data: < h B&#190;           > 18 68 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BE420E12A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001BE420E5960, 16 bytes long.
 Data: <&#240;g B&#190;           > F0 67 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BE420E1360, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001BE420E5A00, 16 bytes long.
 Data: <8g B&#190;           > 38 67 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BE420E58C0, 16 bytes long.
 Data: < g B&#190;           > 10 67 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BE420E5820, 16 bytes long.
 Data: <&#232;f B&#190;           > E8 66 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BE420E5D20, 16 bytes long.
 Data: <&#192;f B&#190;           > C0 66 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BE420E5EB0, 16 bytes long.
 Data: < f B&#190;           > 98 66 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BE420E62C0, 16 bytes long.
 Data: <pf B&#190;           > 70 66 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BE420E5870, 16 bytes long.
 Data: <&#192;P B&#190;           > C0 50 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BE420E50C0, 40 bytes long.
 Data: <pX B&#190;    ]&#209;C&#190;   > 70 58 0E 42 BE 01 00 00 00 5D D1 43 BE 01 00 00 
{257} normal block at 0x000001BE420E5CD0, 16 bytes long.
 Data: <Pf B&#190;           > 50 66 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BE420E5B90, 16 bytes long.
 Data: <(f B&#190;           > 28 66 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BE420E0D60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001BE420E5BE0, 16 bytes long.
 Data: < f B&#190;           > 00 66 0E 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BE420E6600, 992 bytes long.
 Data: <&#224;[ B&#190;   `  B&#190;   > E0 5B 0E 42 BE 01 00 00 60 0D 0E 42 BE 01 00 00 
{89} normal block at 0x000001BE420E1300, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001BE420DD870, 16 bytes long.
 Data: <P&#237; B&#190;           > 50 ED 0C 42 BE 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001BE420CED50, 40 bytes long.
 Data: <p&#216; B&#190;      B&#190;   > 70 D8 0D 42 BE 01 00 00 00 13 0E 42 BE 01 00 00 
{66} normal block at 0x000001BE420DD8C0, 16 bytes long.
 Data: < &#234;&#223;~&#246;           > 80 EA DF 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BE420DD5A0, 16 bytes long.
 Data: <@&#233;&#223;~&#246;           > 40 E9 DF 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BE420DDAA0, 16 bytes long.
 Data: <&#248;W&#220;~&#246;           > F8 57 DC 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BE420DD1E0, 16 bytes long.
 Data: <&#216;W&#220;~&#246;           > D8 57 DC 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BE420DD230, 16 bytes long.
 Data: <P &#220;~&#246;           > 50 04 DC 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BE420DDA00, 16 bytes long.
 Data: <0 &#220;~&#246;           > 30 04 DC 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BE420DD2D0, 16 bytes long.
 Data: <&#224; &#220;~&#246;           > E0 02 DC 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BE420DD730, 16 bytes long.
 Data: <  &#220;~&#246;           > 10 04 DC 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BE420DDEB0, 16 bytes long.
 Data: <p &#220;~&#246;           > 70 04 DC 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BE420DD0F0, 16 bytes long.
 Data: < &#192;&#218;~&#246;           > 18 C0 DA 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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