Task 38630692

Name PTP1B_A10_A19_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND4880_1
Workunit 31579611
Created 25 Apr 2026, 15:25:49 UTC
Sent 25 Apr 2026, 15:25:52 UTC
Report deadline 30 Apr 2026, 15:25:52 UTC
Received 25 Apr 2026, 18:24:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645981
Run time 2 hours 37 min 3 sec
CPU time 2 hours 35 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 39,639.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 645.03 MB
Peak swap size 9.84 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:31:39 (29452): wrapper (7.9.26016): starting
10:31:39 (29452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A19_0.pdb
QB_A10_A19_0.xml
QB_A10_A19.inpcrd
QB_A10_A19_input.yaml
QB_A10_A19.pdb
QB_A10_A19.prmtop
QB_A10_A19_sys.xml
run.bat
run.sh
10:31:40 (29452): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:31:40 (29452): 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
13:07:55 (29452): C:/Windows/system32/cmd.exe exited; CPU time 9343.546875
13:07:55 (29452): 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: 179029659 bytes.
Dumping objects ->
{3835481} normal block at 0x00000191B51A7830, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x00000191B51A7750, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x00000191B51A7A60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x00000191B51A76E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x00000191B51A7590, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x00000191B6ECA990, 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) : {3835393} normal block at 0x00000191B519E370, 8 bytes long.
 Data: <  X&#181;&#145;   > 00 00 58 B5 91 01 00 00 
{3833957} normal block at 0x00000191B519DF60, 8 bytes long.
 Data: < &#234; &#181;&#145;   > 90 EA 18 B5 91 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000191B5195F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000191B5194ED0, 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 0x00000191B51A8DB0, 16 bytes long.
 Data: < &#148; &#181;&#145;           > 18 94 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000191B51A8720, 16 bytes long.
 Data: <&#240;&#147; &#181;&#145;           > F0 93 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000191B51A4670, 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 0x00000191B51A86D0, 16 bytes long.
 Data: <&#200;&#147; &#181;&#145;           > C8 93 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000191B51A85E0, 16 bytes long.
 Data: <&#160;&#147; &#181;&#145;           > A0 93 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000191B51A8950, 16 bytes long.
 Data: <x&#147; &#181;&#145;           > 78 93 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000191B51A82C0, 16 bytes long.
 Data: <P&#147; &#181;&#145;           > 50 93 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000191B51A7600, 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 0x00000191B51A8D10, 16 bytes long.
 Data: <h) &#181;&#145;           > 68 29 19 B5 91 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000191B51A4A30, 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 0x00000191B51A8BD0, 16 bytes long.
 Data: <@) &#181;&#145;           > 40 29 19 B5 91 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000191B51A8590, 16 bytes long.
 Data: < ) &#181;&#145;           > 18 29 19 B5 91 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000191B51A88B0, 16 bytes long.
 Data: <&#240;( &#181;&#145;           > F0 28 19 B5 91 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000191B51A8270, 16 bytes long.
 Data: <&#200;( &#181;&#145;           > C8 28 19 B5 91 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000191B51A8630, 16 bytes long.
 Data: <&#160;( &#181;&#145;           > A0 28 19 B5 91 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000191B51A8180, 16 bytes long.
 Data: <x( &#181;&#145;           > 78 28 19 B5 91 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000191B51A45B0, 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 0x00000191B51A8E50, 16 bytes long.
 Data: <P( &#181;&#145;           > 50 28 19 B5 91 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000191B5192850, 320 bytes long.
 Data: <P&#142; &#181;&#145;   &#176;E &#181;&#145;   > 50 8E 1A B5 91 01 00 00 B0 45 1A B5 91 01 00 00 
{274} normal block at 0x00000191B51A8B30, 16 bytes long.
 Data: <0&#147; &#181;&#145;           > 30 93 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000191B51A8CC0, 16 bytes long.
 Data: < &#147; &#181;&#145;           > 08 93 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000191B51A4070, 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 0x00000191B51A81D0, 16 bytes long.
 Data: <&#224;&#146; &#181;&#145;           > E0 92 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000191B51A4A90, 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 0x00000191B51A8860, 16 bytes long.
 Data: <(&#146; &#181;&#145;           > 28 92 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000191B51A8900, 16 bytes long.
 Data: < &#146; &#181;&#145;           > 00 92 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000191B51A8130, 16 bytes long.
 Data: <&#216;&#145; &#181;&#145;           > D8 91 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000191B51A8540, 16 bytes long.
 Data: <&#176;&#145; &#181;&#145;           > B0 91 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000191B51A8FE0, 16 bytes long.
 Data: < &#145; &#181;&#145;           > 88 91 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000191B51A8E00, 16 bytes long.
 Data: <`&#145; &#181;&#145;           > 60 91 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000191B51A8A40, 16 bytes long.
 Data: <pv &#181;&#145;           > 70 76 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000191B51A7670, 40 bytes long.
 Data: <@&#138; &#181;&#145;    &#169;&#236;&#182;&#145;   > 40 8A 1A B5 91 01 00 00 90 A9 EC B6 91 01 00 00 
{260} normal block at 0x00000191B51A8680, 16 bytes long.
 Data: <@&#145; &#181;&#145;           > 40 91 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000191B51A8D60, 16 bytes long.
 Data: < &#145; &#181;&#145;           > 18 91 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000191B51A44F0, 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 0x00000191B51A84A0, 16 bytes long.
 Data: <&#240;  &#181;&#145;           > F0 90 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000191B51A90F0, 992 bytes long.
 Data: <&#160;&#132; &#181;&#145;   &#240;D &#181;&#145;   > A0 84 1A B5 91 01 00 00 F0 44 1A B5 91 01 00 00 
{92} normal block at 0x00000191B51A49D0, 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 0x00000191B519D830, 16 bytes long.
 Data: <&#192;w &#181;&#145;           > C0 77 1A B5 91 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000191B51A77C0, 40 bytes long.
 Data: <0&#216; &#181;&#145;   &#208;I &#181;&#145;   > 30 D8 19 B5 91 01 00 00 D0 49 1A B5 91 01 00 00 
{69} normal block at 0x00000191B519D8D0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 1D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000191B519DAB0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 1D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000191B519E320, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000191B519E0F0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000191B519E190, 16 bytes long.
 Data: <P   &#246;           > 50 04 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000191B519DD80, 16 bytes long.
 Data: <0   &#246;           > 30 04 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000191B519DBA0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000191B519DE70, 16 bytes long.
 Data: <    &#246;           > 10 04 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000191B519D880, 16 bytes long.
 Data: <p   &#246;           > 70 04 1A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000191B519DC90, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 18 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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