Task 38624673

Name PTP1B_A08_A02_r0_1-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND0001_0
Workunit 31575020
Created 23 Apr 2026, 8:25:15 UTC
Sent 23 Apr 2026, 8:25:23 UTC
Report deadline 28 Apr 2026, 8:25:23 UTC
Received 23 Apr 2026, 14:33:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 2 hours 4 min 53 sec
CPU time 2 hours 4 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 556.31 MB
Peak swap size 9.87 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
14:31:28 (9132): wrapper (7.9.26016): starting
14:31:28 (9132): 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
14:31:29 (9132): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:31:29 (9132): 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 'X:\BOINC_Data\02_9002\slots\2\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 'X:\BOINC_Data\02_9002\slots\2\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
16:33:11 (9132): C:/Windows/system32/cmd.exe exited; CPU time 7493.078125
16:33:11 (9132): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 149410641 bytes.
Dumping objects ->
{3835638} normal block at 0x0000024318D4FEC0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x0000024318D50010, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x0000024316FC71C0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x0000024316FC7070, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x0000024316FC7000, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x0000024318D9E690, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x0000024318DAB5F0, 195 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) : {3835549} normal block at 0x0000024316FBFBD0, 8 bytes long.
 Data: <  c C   > 00 00 63 17 43 02 00 00 
{3834728} normal block at 0x0000024318DAC2F0, 195 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 0x0000024316FC03F0, 8 bytes long.
 Data: <&#176;&#233;	 C   > B0 E9 09 17 43 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000024316FB30D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024316FB4A80, 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 0x0000024316FC8040, 16 bytes long.
 Data: < &#138;&#252; C           > 18 8A FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024316FC7FF0, 16 bytes long.
 Data: <&#240;&#137;&#252; C           > F0 89 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024316FC1FA0, 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 0x0000024316FC7A50, 16 bytes long.
 Data: <&#200;&#137;&#252; C           > C8 89 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024316FC8400, 16 bytes long.
 Data: <&#160;&#137;&#252; C           > A0 89 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024316FC7CD0, 16 bytes long.
 Data: <x&#137;&#252; C           > 78 89 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024316FC8270, 16 bytes long.
 Data: <P&#137;&#252; C           > 50 89 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024316FC7230, 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 0x0000024316FC7AF0, 16 bytes long.
 Data: <(&#183;&#250; C           > 28 B7 FA 16 43 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024316FC2540, 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 0x0000024316FC7A00, 16 bytes long.
 Data: < &#183;&#250; C           > 00 B7 FA 16 43 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024316FC7C30, 16 bytes long.
 Data: <&#216;&#182;&#250; C           > D8 B6 FA 16 43 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024316FC8680, 16 bytes long.
 Data: <&#176;&#182;&#250; C           > B0 B6 FA 16 43 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024316FC7BE0, 16 bytes long.
 Data: < &#182;&#250; C           > 88 B6 FA 16 43 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024316FC82C0, 16 bytes long.
 Data: <`&#182;&#250; C           > 60 B6 FA 16 43 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024316FC7960, 16 bytes long.
 Data: <8&#182;&#250; C           > 38 B6 FA 16 43 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024316FC1D60, 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 0x0000024316FC7E10, 16 bytes long.
 Data: < &#182;&#250; C           > 10 B6 FA 16 43 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024316FAB610, 320 bytes long.
 Data: < ~&#252; C   ` &#252; C   > 10 7E FC 16 43 02 00 00 60 1D FC 16 43 02 00 00 
{272} normal block at 0x0000024316FC8630, 16 bytes long.
 Data: <0&#137;&#252; C           > 30 89 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024316FC7FA0, 16 bytes long.
 Data: < &#137;&#252; C           > 08 89 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024316FC2900, 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 0x0000024316FC8220, 16 bytes long.
 Data: <&#224; &#252; C           > E0 88 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024316FC2840, 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 0x0000024316FC7910, 16 bytes long.
 Data: <( &#252; C           > 28 88 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024316FC7E60, 16 bytes long.
 Data: <  &#252; C           > 00 88 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024316FC79B0, 16 bytes long.
 Data: <&#216;&#135;&#252; C           > D8 87 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024316FC7DC0, 16 bytes long.
 Data: <&#176;&#135;&#252; C           > B0 87 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024316FC85E0, 16 bytes long.
 Data: < &#135;&#252; C           > 88 87 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024316FC7F00, 16 bytes long.
 Data: <`&#135;&#252; C           > 60 87 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024316FC8590, 16 bytes long.
 Data: <&#224;p&#252; C           > E0 70 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024316FC70E0, 40 bytes long.
 Data: < &#133;&#252; C    &#230;&#217; C   > 90 85 FC 16 43 02 00 00 90 E6 D9 18 43 02 00 00 
{258} normal block at 0x0000024316FC81D0, 16 bytes long.
 Data: <@&#135;&#252; C           > 40 87 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024316FC8540, 16 bytes long.
 Data: < &#135;&#252; C           > 18 87 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024316FC27E0, 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 0x0000024316FC84F0, 16 bytes long.
 Data: <&#240;&#134;&#252; C           > F0 86 FC 16 43 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000024316FC86F0, 992 bytes long.
 Data: <&#240;&#132;&#252; C   &#224;'&#252; C   > F0 84 FC 16 43 02 00 00 E0 27 FC 16 43 02 00 00 
{90} normal block at 0x0000024316FC1C40, 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 0x0000024316FC0170, 16 bytes long.
 Data: < &#195;&#250; C           > 10 C3 FA 16 43 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000024316FAC310, 40 bytes long.
 Data: <p &#252; C   @ &#252; C   > 70 01 FC 16 43 02 00 00 40 1C FC 16 43 02 00 00 
{67} normal block at 0x0000024316FC0260, 16 bytes long.
 Data: < &#234;!&#229;&#246;           > 80 EA 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024316FBFB30, 16 bytes long.
 Data: <@&#233;!&#229;&#246;           > 40 E9 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024316FC0030, 16 bytes long.
 Data: <&#248;W &#229;&#246;           > F8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024316FBFDB0, 16 bytes long.
 Data: <&#216;W &#229;&#246;           > D8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024316FBF4F0, 16 bytes long.
 Data: <P  &#229;&#246;           > 50 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024316FBFB80, 16 bytes long.
 Data: <0  &#229;&#246;           > 30 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024316FBF590, 16 bytes long.
 Data: <&#224;  &#229;&#246;           > E0 02 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024316FBFD60, 16 bytes long.
 Data: <   &#229;&#246;           > 10 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024316FBFF40, 16 bytes long.
 Data: <p  &#229;&#246;           > 70 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024316FBFC20, 16 bytes long.
 Data: < &#192; &#229;&#246;           > 18 C0 1C E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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