Task 38628587

Name PTP1B_A10_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND8331_0
Workunit 31578202
Created 24 Apr 2026, 20:05:47 UTC
Sent 24 Apr 2026, 20:05:49 UTC
Report deadline 29 Apr 2026, 20:05:49 UTC
Received 24 Apr 2026, 23:29:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636627
Run time 2 hours 42 min 57 sec
CPU time 2 hours 29 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,462.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 595.35 MB
Peak swap size 6.83 GB
Peak disk usage 2.98 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:40:15 (22936): wrapper (7.9.26016): starting
16:40:15 (22936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A06_0.pdb
QB_A10_A06_0.xml
QB_A10_A06.inpcrd
QB_A10_A06_input.yaml
QB_A10_A06.pdb
QB_A10_A06.prmtop
QB_A10_A06_sys.xml
run.bat
run.sh
16:40:16 (22936): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:40:16 (22936): 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
19:22:23 (22936): C:/Windows/system32/cmd.exe exited; CPU time 8953.875000
19:22:23 (22936): 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: 145696631 bytes.
Dumping objects ->
{3835578} normal block at 0x000002CC156CFE00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x000002CC156CFCB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000002CC13B44EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835545} normal block at 0x000002CC13B44E40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x000002CC13B44A50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835503} normal block at 0x000002CC15745040, 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) : {3835490} normal block at 0x000002CC13B3DFA0, 8 bytes long.
 Data: <  K &#204;   > 00 00 4B 15 CC 02 00 00 
{3833951} normal block at 0x000002CC13B3D280, 8 bytes long.
 Data: <@&#217;&#178; &#204;   > 40 D9 B2 13 CC 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002CC13B31230, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002CC13B31FD0, 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 0x000002CC13B45760, 16 bytes long.
 Data: <hh&#180; &#204;           > 68 68 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002CC13B46430, 16 bytes long.
 Data: <@h&#180; &#204;           > 40 68 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002CC13B411D0, 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 0x000002CC13B457B0, 16 bytes long.
 Data: < h&#180; &#204;           > 18 68 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002CC13B45710, 16 bytes long.
 Data: <&#240;g&#180; &#204;           > F0 67 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002CC13B46110, 16 bytes long.
 Data: <&#200;g&#180; &#204;           > C8 67 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002CC13B45940, 16 bytes long.
 Data: <&#160;g&#180; &#204;           > A0 67 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002CC13B44F90, 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 0x000002CC13B45A30, 16 bytes long.
 Data: <x	&#179; &#204;           > 78 09 B3 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002CC13B40AB0, 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 0x000002CC13B45DA0, 16 bytes long.
 Data: <P	&#179; &#204;           > 50 09 B3 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002CC13B458F0, 16 bytes long.
 Data: <(	&#179; &#204;           > 28 09 B3 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002CC13B463E0, 16 bytes long.
 Data: < 	&#179; &#204;           > 00 09 B3 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002CC13B45D50, 16 bytes long.
 Data: <&#216; &#179; &#204;           > D8 08 B3 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002CC13B46390, 16 bytes long.
 Data: <&#176; &#179; &#204;           > B0 08 B3 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002CC13B462A0, 16 bytes long.
 Data: <  &#179; &#204;           > 88 08 B3 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002CC13B40F30, 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 0x000002CC13B46250, 16 bytes long.
 Data: <` &#179; &#204;           > 60 08 B3 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002CC13B30860, 320 bytes long.
 Data: <Pb&#180; &#204;   0 &#180; &#204;   > 50 62 B4 13 CC 02 00 00 30 0F B4 13 CC 02 00 00 
{271} normal block at 0x000002CC13B464D0, 16 bytes long.
 Data: < g&#180; &#204;           > 80 67 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002CC13B45B20, 16 bytes long.
 Data: <Xg&#180; &#204;           > 58 67 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002CC13B40C90, 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 0x000002CC13B45670, 16 bytes long.
 Data: <0g&#180; &#204;           > 30 67 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002CC13B410B0, 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 0x000002CC13B46200, 16 bytes long.
 Data: <xf&#180; &#204;           > 78 66 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002CC13B462F0, 16 bytes long.
 Data: <Pf&#180; &#204;           > 50 66 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002CC13B455D0, 16 bytes long.
 Data: <(f&#180; &#204;           > 28 66 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002CC13B460C0, 16 bytes long.
 Data: < f&#180; &#204;           > 00 66 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002CC13B45580, 16 bytes long.
 Data: <&#216;e&#180; &#204;           > D8 65 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002CC13B45EE0, 16 bytes long.
 Data: <&#176;e&#180; &#204;           > B0 65 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002CC13B46070, 16 bytes long.
 Data: <pI&#180; &#204;           > 70 49 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002CC13B44970, 40 bytes long.
 Data: <p`&#180; &#204;   @Pt &#204;   > 70 60 B4 13 CC 02 00 00 40 50 74 15 CC 02 00 00 
{257} normal block at 0x000002CC13B45C60, 16 bytes long.
 Data: < e&#180; &#204;           > 90 65 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002CC13B45DF0, 16 bytes long.
 Data: <he&#180; &#204;           > 68 65 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002CC13B41950, 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 0x000002CC13B458A0, 16 bytes long.
 Data: <@e&#180; &#204;           > 40 65 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002CC13B46540, 992 bytes long.
 Data: <&#160;X&#180; &#204;   P &#180; &#204;   > A0 58 B4 13 CC 02 00 00 50 19 B4 13 CC 02 00 00 
{89} normal block at 0x000002CC13B40ED0, 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 0x000002CC13B3DFF0, 16 bytes long.
 Data: <pP&#180; &#204;           > 70 50 B4 13 CC 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002CC13B45070, 40 bytes long.
 Data: <&#240;&#223;&#179; &#204;   &#208; &#180; &#204;   > F0 DF B3 13 CC 02 00 00 D0 0E B4 13 CC 02 00 00 
{66} normal block at 0x000002CC13B3D640, 16 bytes long.
 Data: < &#234;&#198;&#207;&#246;           > 80 EA C6 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002CC13B3D460, 16 bytes long.
 Data: <@&#233;&#198;&#207;&#246;           > 40 E9 C6 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002CC13B3DF00, 16 bytes long.
 Data: <&#248;W&#195;&#207;&#246;           > F8 57 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002CC13B3D410, 16 bytes long.
 Data: <&#216;W&#195;&#207;&#246;           > D8 57 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002CC13B3D5F0, 16 bytes long.
 Data: <P &#195;&#207;&#246;           > 50 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002CC13B3DD70, 16 bytes long.
 Data: <0 &#195;&#207;&#246;           > 30 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002CC13B3D5A0, 16 bytes long.
 Data: <&#224; &#195;&#207;&#246;           > E0 02 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002CC13B3E090, 16 bytes long.
 Data: <  &#195;&#207;&#246;           > 10 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002CC13B3E040, 16 bytes long.
 Data: <p &#195;&#207;&#246;           > 70 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002CC13B3DEB0, 16 bytes long.
 Data: < &#192;&#193;&#207;&#246;           > 18 C0 C1 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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