Task 38599466

Name PTP1B_A18_A03_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND2386_0
Workunit 31554381
Created 8 Apr 2026, 18:04:59 UTC
Sent 8 Apr 2026, 18:05:33 UTC
Report deadline 13 Apr 2026, 18:05:33 UTC
Received 8 Apr 2026, 21:00:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651735
Run time 2 hours 40 min 56 sec
CPU time 2 hours 31 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,780.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 633.09 MB
Peak swap size 6.88 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:19:59 (6304): wrapper (7.9.26016): starting
14:19:59 (6304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A03_0.pdb
QB_A18_A03_0.xml
QB_A18_A03.inpcrd
QB_A18_A03_input.yaml
QB_A18_A03.pdb
QB_A18_A03.prmtop
QB_A18_A03_sys.xml
run.bat
run.sh
14:20:00 (6304): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:20:00 (6304): 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\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 'C:\ProgramData\BOINC\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:00:02 (6304): C:/Windows/system32/cmd.exe exited; CPU time 9106.625000
17:00:02 (6304): 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: 119133227 bytes.
Dumping objects ->
{3835587} normal block at 0x000002276DB00DE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835576} normal block at 0x000002276DB01320, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000002276DB00D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835554} normal block at 0x000002276DB007C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000002276DB010F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835512} normal block at 0x000002276DAFF420, 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) : {3835499} normal block at 0x000002276DAF11F0, 8 bytes long.
 Data: <  &#231;m'   > 00 00 E7 6D 27 02 00 00 
{3833963} normal block at 0x000002276DAF17E0, 8 bytes long.
 Data: <&#224;&#237;&#174;m'   > E0 ED AE 6D 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002276DAD07A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002276DAD8230, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002276DAF1790, 16 bytes long.
 Data: < -&#175;m'           > 98 2D AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002276DAF1740, 16 bytes long.
 Data: <p-&#175;m'           > 70 2D AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002276DB02300, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002276DAF16F0, 16 bytes long.
 Data: <H-&#175;m'           > 48 2D AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002276DAF1650, 16 bytes long.
 Data: < -&#175;m'           > 20 2D AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002276DAF1510, 16 bytes long.
 Data: <&#248;,&#175;m'           > F8 2C AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002276DAF14C0, 16 bytes long.
 Data: <&#208;,&#175;m'           > D0 2C AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002276DAEE720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002276DAF1380, 16 bytes long.
 Data: <&#200; &#173;m'           > C8 0D AD 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002276DB01760, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002276DAF0F20, 16 bytes long.
 Data: <&#160; &#173;m'           > A0 0D AD 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002276DAF18D0, 16 bytes long.
 Data: <x &#173;m'           > 78 0D AD 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002276DAF0C50, 16 bytes long.
 Data: <P &#173;m'           > 50 0D AD 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002276DAF0F70, 16 bytes long.
 Data: <( &#173;m'           > 28 0D AD 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002276DAF0E80, 16 bytes long.
 Data: <  &#173;m'           > 00 0D AD 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002276DAF0E30, 16 bytes long.
 Data: <&#216; &#173;m'           > D8 0C AD 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002276DB01A00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002276DAF1920, 16 bytes long.
 Data: <&#176; &#173;m'           > B0 0C AD 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002276DAD0CB0, 320 bytes long.
 Data: <  &#175;m'     &#176;m'   > 20 19 AF 6D 27 02 00 00 00 1A B0 6D 27 02 00 00 
{277} normal block at 0x000002276DAF15B0, 16 bytes long.
 Data: <&#176;,&#175;m'           > B0 2C AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002276DAF1880, 16 bytes long.
 Data: < ,&#175;m'           > 88 2C AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002276DB01700, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002276DAF0ED0, 16 bytes long.
 Data: <`,&#175;m'           > 60 2C AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002276DB02120, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002276DAF1330, 16 bytes long.
 Data: <&#168;+&#175;m'           > A8 2B AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002276DAF1470, 16 bytes long.
 Data: < +&#175;m'           > 80 2B AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002276DAF12E0, 16 bytes long.
 Data: <X+&#175;m'           > 58 2B AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002276DAF1150, 16 bytes long.
 Data: <0+&#175;m'           > 30 2B AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002276DAF0CA0, 16 bytes long.
 Data: < +&#175;m'           > 08 2B AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002276DAF1830, 16 bytes long.
 Data: <&#224;*&#175;m'           > E0 2A AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002276DAF0B10, 16 bytes long.
 Data: <&#176;&#230;&#174;m'           > B0 E6 AE 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002276DAEE6B0, 40 bytes long.
 Data: <  &#175;m'    &#244;&#175;m'   > 10 0B AF 6D 27 02 00 00 20 F4 AF 6D 27 02 00 00 
{263} normal block at 0x000002276DAF0DE0, 16 bytes long.
 Data: <&#192;*&#175;m'           > C0 2A AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002276DAF1420, 16 bytes long.
 Data: < *&#175;m'           > 98 2A AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002276DB01D60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002276DAF0CF0, 16 bytes long.
 Data: <p*&#175;m'           > 70 2A AF 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002276DAF2A70, 992 bytes long.
 Data: <&#240; &#175;m'   ` &#176;m'   > F0 0C AF 6D 27 02 00 00 60 1D B0 6D 27 02 00 00 
{95} normal block at 0x000002276DAE32A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002276DAF0D40, 16 bytes long.
 Data: <p&#232;&#174;m'           > 70 E8 AE 6D 27 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002276DAEE870, 40 bytes long.
 Data: <@ &#175;m'   &#160;2&#174;m'   > 40 0D AF 6D 27 02 00 00 A0 32 AE 6D 27 02 00 00 
{72} normal block at 0x000002276DAF1560, 16 bytes long.
 Data: < &#234;&#234;&#185;&#247;           > 80 EA EA B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002276DAE8D90, 16 bytes long.
 Data: <@&#233;&#234;&#185;&#247;           > 40 E9 EA B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002276DAE8660, 16 bytes long.
 Data: <&#248;W&#231;&#185;&#247;           > F8 57 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002276DAE85C0, 16 bytes long.
 Data: <&#216;W&#231;&#185;&#247;           > D8 57 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002276DAE8520, 16 bytes long.
 Data: <P &#231;&#185;&#247;           > 50 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002276DAE8CF0, 16 bytes long.
 Data: <0 &#231;&#185;&#247;           > 30 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002276DAE84D0, 16 bytes long.
 Data: <&#224; &#231;&#185;&#247;           > E0 02 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002276DAE8480, 16 bytes long.
 Data: <  &#231;&#185;&#247;           > 10 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002276DAE8CA0, 16 bytes long.
 Data: <p &#231;&#185;&#247;           > 70 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002276DAE87F0, 16 bytes long.
 Data: < &#192;&#229;&#185;&#247;           > 18 C0 E5 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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