Task 38624733

Name PTP1B_A11_A21_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND4394_0
Workunit 31575080
Created 23 Apr 2026, 8:30:11 UTC
Sent 23 Apr 2026, 8:30:17 UTC
Report deadline 28 Apr 2026, 8:30:17 UTC
Received 23 Apr 2026, 22:13:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 2 hours 47 min 29 sec
CPU time 2 hours 44 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,243.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 641.06 MB
Peak swap size 12.81 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:26:04 (16296): wrapper (7.9.26016): starting
21:26:04 (16296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A21_0.pdb
QB_A11_A21_0.xml
QB_A11_A21.inpcrd
QB_A11_A21_input.yaml
QB_A11_A21.pdb
QB_A11_A21.prmtop
QB_A11_A21_sys.xml
run.bat
run.sh
21:26:05 (16296): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:26:05 (16296): 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
00:12:44 (16296): C:/Windows/system32/cmd.exe exited; CPU time 9883.828125
00:12:44 (16296): 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: 134278259 bytes.
Dumping objects ->
{3835250} normal block at 0x00000251A25F0990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x00000251A25F0920, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x00000251A25F0ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x00000251A25F0B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x00000251A25F0E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x00000251A269BEC0, 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) : {3835162} normal block at 0x00000251A09A6B80, 8 bytes long.
 Data: <  =&#162;Q   > 00 00 3D A2 51 02 00 00 
{3833957} normal block at 0x00000251A09A7580, 8 bytes long.
 Data: <@&#235;_&#162;Q   > 40 EB 5F A2 51 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000251A09B15E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000251A099B520, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000251A09B3160, 16 bytes long.
 Data: < =&#155;&#160;Q           > 08 3D 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000251A09B2DA0, 16 bytes long.
 Data: <&#224;<&#155;&#160;Q           > E0 3C 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000251A09AD450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000251A09B2E90, 16 bytes long.
 Data: <&#184;<&#155;&#160;Q           > B8 3C 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000251A09B3340, 16 bytes long.
 Data: < <&#155;&#160;Q           > 90 3C 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000251A09B2C60, 16 bytes long.
 Data: <h<&#155;&#160;Q           > 68 3C 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000251A09B2DF0, 16 bytes long.
 Data: <@<&#155;&#160;Q           > 40 3C 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000251A09AB730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000251A09B2670, 16 bytes long.
 Data: <&#216;&#173; &#160;Q           > D8 AD 99 A0 51 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000251A09ADB10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000251A09B3110, 16 bytes long.
 Data: <&#176;&#173; &#160;Q           > B0 AD 99 A0 51 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000251A09B32F0, 16 bytes long.
 Data: < &#173; &#160;Q           > 88 AD 99 A0 51 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000251A09B30C0, 16 bytes long.
 Data: <`&#173; &#160;Q           > 60 AD 99 A0 51 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000251A09B33E0, 16 bytes long.
 Data: <8&#173; &#160;Q           > 38 AD 99 A0 51 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000251A09B3200, 16 bytes long.
 Data: < &#173; &#160;Q           > 10 AD 99 A0 51 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000251A09B3070, 16 bytes long.
 Data: <&#232;&#172; &#160;Q           > E8 AC 99 A0 51 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000251A09AD630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000251A09B2AD0, 16 bytes long.
 Data: <&#192;&#172; &#160;Q           > C0 AC 99 A0 51 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000251A099ACC0, 320 bytes long.
 Data: <&#208;*&#155;&#160;Q   0&#214;&#154;&#160;Q   > D0 2A 9B A0 51 02 00 00 30 D6 9A A0 51 02 00 00 
{274} normal block at 0x00000251A09B3020, 16 bytes long.
 Data: < <&#155;&#160;Q           > 20 3C 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000251A09B2CB0, 16 bytes long.
 Data: <&#248;;&#155;&#160;Q           > F8 3B 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000251A09ADD50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000251A09B2B70, 16 bytes long.
 Data: <&#208;;&#155;&#160;Q           > D0 3B 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000251A09ADA50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000251A09B2850, 16 bytes long.
 Data: < ;&#155;&#160;Q           > 18 3B 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000251A09B2FD0, 16 bytes long.
 Data: <&#240;:&#155;&#160;Q           > F0 3A 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000251A09B2620, 16 bytes long.
 Data: <&#200;:&#155;&#160;Q           > C8 3A 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000251A09B2940, 16 bytes long.
 Data: <&#160;:&#155;&#160;Q           > A0 3A 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000251A09B28F0, 16 bytes long.
 Data: <x:&#155;&#160;Q           > 78 3A 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000251A09B2B20, 16 bytes long.
 Data: <P:&#155;&#160;Q           > 50 3A 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000251A09B2EE0, 16 bytes long.
 Data: <&#192;&#182;&#154;&#160;Q           > C0 B6 9A A0 51 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000251A09AB6C0, 40 bytes long.
 Data: <&#224;.&#155;&#160;Q   &#192;&#190;i&#162;Q   > E0 2E 9B A0 51 02 00 00 C0 BE 69 A2 51 02 00 00 
{260} normal block at 0x00000251A09B27B0, 16 bytes long.
 Data: <0:&#155;&#160;Q           > 30 3A 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000251A09B3250, 16 bytes long.
 Data: < :&#155;&#160;Q           > 08 3A 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000251A09AD9F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000251A09B2BC0, 16 bytes long.
 Data: <&#224;9&#155;&#160;Q           > E0 39 9B A0 51 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000251A09B39E0, 992 bytes long.
 Data: <&#192;+&#155;&#160;Q   &#240;&#217;&#154;&#160;Q   > C0 2B 9B A0 51 02 00 00 F0 D9 9A A0 51 02 00 00 
{92} normal block at 0x00000251A09AD3F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000251A09A6900, 16 bytes long.
 Data: <P&#182;&#154;&#160;Q           > 50 B6 9A A0 51 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000251A09AB650, 40 bytes long.
 Data: < i&#154;&#160;Q   &#240;&#211;&#154;&#160;Q   > 00 69 9A A0 51 02 00 00 F0 D3 9A A0 51 02 00 00 
{69} normal block at 0x00000251A09A6E50, 16 bytes long.
 Data: < &#234; &#187;&#246;           > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000251A09A7440, 16 bytes long.
 Data: <@&#233; &#187;&#246;           > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000251A09A7260, 16 bytes long.
 Data: <&#248;W &#187;&#246;           > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000251A09A6FE0, 16 bytes long.
 Data: <&#216;W &#187;&#246;           > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000251A09A7210, 16 bytes long.
 Data: <P  &#187;&#246;           > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000251A09A69A0, 16 bytes long.
 Data: <0  &#187;&#246;           > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000251A09A71C0, 16 bytes long.
 Data: <&#224;  &#187;&#246;           > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000251A09A74E0, 16 bytes long.
 Data: <   &#187;&#246;           > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000251A09A6E00, 16 bytes long.
 Data: <p  &#187;&#246;           > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000251A09A6860, 16 bytes long.
 Data: < &#192; &#187;&#246;           > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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