Task 38604460

Name PTP1B_A12_A03_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND6131_0
Workunit 31558579
Created 12 Apr 2026, 4:02:31 UTC
Sent 12 Apr 2026, 4:02:32 UTC
Report deadline 17 Apr 2026, 4:02:32 UTC
Received 12 Apr 2026, 7:51:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651831
Run time 3 hours 47 min 41 sec
CPU time 3 hours 44 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,474.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.53 MB
Peak swap size 12.79 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:03:52 (5168): wrapper (7.9.26016): starting
00:03:52 (5168): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A03_0.pdb
QB_A12_A03_0.xml
QB_A12_A03.inpcrd
QB_A12_A03_input.yaml
QB_A12_A03.pdb
QB_A12_A03.prmtop
QB_A12_A03_sys.xml
run.bat
run.sh
00:03:54 (5168): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:03:54 (5168): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:50:27 (5168): C:/Windows/system32/cmd.exe exited; CPU time 13463.500000
03:50:27 (5168): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 189248111 bytes.
Dumping objects ->
{3835519} normal block at 0x00000228B7CE3AB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x00000228B7CE39D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x00000228B7CE3960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835486} normal block at 0x00000228B7CE3C00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x00000228B7CE3A40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835444} normal block at 0x00000228B9A191F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835433} normal block at 0x00000228B7D3C160, 140 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) : {3835430} normal block at 0x00000228B7CDDDE0, 8 bytes long.
 Data: <   &#184;(   > 00 00 17 B8 28 02 00 00 
{3834684} normal block at 0x00000228B7D3C980, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000228B7CDDCA0, 8 bytes long.
 Data: <0&#230;&#219;&#183;(   > 30 E6 DB B7 28 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000228B7CD0A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000228B7CD1920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000228B7CE4E50, 16 bytes long.
 Data: < V&#206;&#183;(           > 98 56 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000228B7CE4F90, 16 bytes long.
 Data: <pV&#206;&#183;(           > 70 56 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000228B7CE0710, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000228B7CE4B80, 16 bytes long.
 Data: <HV&#206;&#183;(           > 48 56 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000228B7CE4770, 16 bytes long.
 Data: < V&#206;&#183;(           > 20 56 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000228B7CE4810, 16 bytes long.
 Data: <&#248;U&#206;&#183;(           > F8 55 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000228B7CE4680, 16 bytes long.
 Data: <&#208;U&#206;&#183;(           > D0 55 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000228B7CE3810, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000228B7CE4E00, 16 bytes long.
 Data: < &#180;&#204;&#183;(           > 08 B4 CC B7 28 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000228B7CE11F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000228B7CE4DB0, 16 bytes long.
 Data: <&#224;&#179;&#204;&#183;(           > E0 B3 CC B7 28 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000228B7CE4D60, 16 bytes long.
 Data: <&#184;&#179;&#204;&#183;(           > B8 B3 CC B7 28 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000228B7CE5030, 16 bytes long.
 Data: < &#179;&#204;&#183;(           > 90 B3 CC B7 28 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000228B7CE4D10, 16 bytes long.
 Data: <h&#179;&#204;&#183;(           > 68 B3 CC B7 28 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000228B7CE49F0, 16 bytes long.
 Data: <@&#179;&#204;&#183;(           > 40 B3 CC B7 28 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000228B7CE5120, 16 bytes long.
 Data: < &#179;&#204;&#183;(           > 18 B3 CC B7 28 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000228B7CE0E30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000228B7CE49A0, 16 bytes long.
 Data: <&#240;&#178;&#204;&#183;(           > F0 B2 CC B7 28 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000228B7CCB2F0, 320 bytes long.
 Data: <&#160;I&#206;&#183;(   0 &#206;&#183;(   > A0 49 CE B7 28 02 00 00 30 0E CE B7 28 02 00 00 
{273} normal block at 0x00000228B7CE4C70, 16 bytes long.
 Data: <&#176;U&#206;&#183;(           > B0 55 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000228B7CE5300, 16 bytes long.
 Data: < U&#206;&#183;(           > 88 55 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000228B7CE1310, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000228B7CE4900, 16 bytes long.
 Data: <`U&#206;&#183;(           > 60 55 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000228B7CE1610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000228B7CE4C20, 16 bytes long.
 Data: <&#168;T&#206;&#183;(           > A8 54 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000228B7CE4A90, 16 bytes long.
 Data: < T&#206;&#183;(           > 80 54 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000228B7CE4CC0, 16 bytes long.
 Data: <XT&#206;&#183;(           > 58 54 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000228B7CE4FE0, 16 bytes long.
 Data: <0T&#206;&#183;(           > 30 54 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000228B7CE4EA0, 16 bytes long.
 Data: < T&#206;&#183;(           > 08 54 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000228B7CE4B30, 16 bytes long.
 Data: <&#224;S&#206;&#183;(           > E0 53 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000228B7CE48B0, 16 bytes long.
 Data: < 8&#206;&#183;(           > 80 38 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000228B7CE3880, 40 bytes long.
 Data: <&#176;H&#206;&#183;(   &#240;&#145;&#161;&#185;(   > B0 48 CE B7 28 02 00 00 F0 91 A1 B9 28 02 00 00 
{259} normal block at 0x00000228B7CE4950, 16 bytes long.
 Data: <&#192;S&#206;&#183;(           > C0 53 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000228B7CE4F40, 16 bytes long.
 Data: < S&#206;&#183;(           > 98 53 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000228B7CE1550, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000228B7CE46D0, 16 bytes long.
 Data: <pS&#206;&#183;(           > 70 53 CE B7 28 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000228B7CE5370, 992 bytes long.
 Data: <&#208;F&#206;&#183;(   P &#206;&#183;(   > D0 46 CE B7 28 02 00 00 50 15 CE B7 28 02 00 00 
{91} normal block at 0x00000228B7CE0D70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000228B7CDD6B0, 16 bytes long.
 Data: <&#240;&#175;&#204;&#183;(           > F0 AF CC B7 28 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000228B7CCAFF0, 40 bytes long.
 Data: <&#176;&#214;&#205;&#183;(   p &#206;&#183;(   > B0 D6 CD B7 28 02 00 00 70 0D CE B7 28 02 00 00 
{68} normal block at 0x00000228B7CDDC00, 16 bytes long.
 Data: < &#234;ob&#247;           > 80 EA 6F 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000228B7CDD430, 16 bytes long.
 Data: <@&#233;ob&#247;           > 40 E9 6F 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000228B7CDDD90, 16 bytes long.
 Data: <&#248;Wlb&#247;           > F8 57 6C 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000228B7CDD3E0, 16 bytes long.
 Data: <&#216;Wlb&#247;           > D8 57 6C 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000228B7CDD9D0, 16 bytes long.
 Data: <P lb&#247;           > 50 04 6C 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000228B7CDD840, 16 bytes long.
 Data: <0 lb&#247;           > 30 04 6C 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000228B7CDD160, 16 bytes long.
 Data: <&#224; lb&#247;           > E0 02 6C 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000228B7CDD610, 16 bytes long.
 Data: <  lb&#247;           > 10 04 6C 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000228B7CDD200, 16 bytes long.
 Data: <p lb&#247;           > 70 04 6C 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000228B7CDD570, 16 bytes long.
 Data: < &#192;jb&#247;           > 18 C0 6A 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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