Task 38605561

Name PTP1B_A20_A18_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND3435_1
Workunit 31554625
Created 13 Apr 2026, 21:02:16 UTC
Sent 13 Apr 2026, 21:02:21 UTC
Report deadline 18 Apr 2026, 21:02:21 UTC
Received 14 Apr 2026, 12:24:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 3 hours 50 min 51 sec
CPU time 3 hours 49 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 644.19 MB
Peak swap size 12.92 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:44:53 (52432): wrapper (7.9.26016): starting
09:44:53 (52432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A18_0.pdb
QB_A20_A18_0.xml
QB_A20_A18.inpcrd
QB_A20_A18_input.yaml
QB_A20_A18.pdb
QB_A20_A18.prmtop
QB_A20_A18_sys.xml
run.bat
run.sh
09:44:54 (52432): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:44:54 (52432): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
14:21:30 (52432): C:/Windows/system32/cmd.exe exited; CPU time 13755.046875
14:21:30 (52432): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 540005621 bytes.
Dumping objects ->
{3835557} normal block at 0x000001ACE69748A0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x000001ACE8726AA0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x000001ACE87269E0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x000001ACE87265C0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x000001ACE8726B60, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x000001ACE6974A60, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x000001ACE69D95C0, 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) : {3835468} normal block at 0x000001ACE696DA70, 8 bytes long.
 Data: <  &#147;&#230;&#172;   > 00 00 93 E6 AC 01 00 00 
{3834691} normal block at 0x000001ACE69D9EB0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001ACE696D2F0, 8 bytes long.
 Data: <0&#215;&#149;&#230;&#172;   > 30 D7 95 E6 AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001ACE6960DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001ACE6962360, 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 0x000001ACE6975A10, 16 bytes long.
 Data: <&#184;f&#151;&#230;&#172;           > B8 66 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001ACE6975BF0, 16 bytes long.
 Data: < f&#151;&#230;&#172;           > 90 66 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ACE6971740, 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 0x000001ACE6975970, 16 bytes long.
 Data: <hf&#151;&#230;&#172;           > 68 66 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001ACE6975920, 16 bytes long.
 Data: <@f&#151;&#230;&#172;           > 40 66 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ACE6975A60, 16 bytes long.
 Data: < f&#151;&#230;&#172;           > 18 66 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ACE6976000, 16 bytes long.
 Data: <&#240;e&#151;&#230;&#172;           > F0 65 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ACE6974EC0, 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 0x000001ACE6975DD0, 16 bytes long.
 Data: <h &#150;&#230;&#172;           > 68 07 96 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ACE69717A0, 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 0x000001ACE6976190, 16 bytes long.
 Data: <@ &#150;&#230;&#172;           > 40 07 96 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ACE69758D0, 16 bytes long.
 Data: <  &#150;&#230;&#172;           > 18 07 96 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ACE69757E0, 16 bytes long.
 Data: <&#240; &#150;&#230;&#172;           > F0 06 96 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ACE6975BA0, 16 bytes long.
 Data: <&#200; &#150;&#230;&#172;           > C8 06 96 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ACE6975FB0, 16 bytes long.
 Data: <&#160; &#150;&#230;&#172;           > A0 06 96 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ACE69759C0, 16 bytes long.
 Data: <x &#150;&#230;&#172;           > 78 06 96 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ACE6970EA0, 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 0x000001ACE6975790, 16 bytes long.
 Data: <P &#150;&#230;&#172;           > 50 06 96 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ACE6960650, 320 bytes long.
 Data: < W&#151;&#230;&#172;   &#160; &#151;&#230;&#172;   > 90 57 97 E6 AC 01 00 00 A0 0E 97 E6 AC 01 00 00 
{277} normal block at 0x000001ACE69760A0, 16 bytes long.
 Data: <&#208;e&#151;&#230;&#172;           > D0 65 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ACE6975880, 16 bytes long.
 Data: <&#168;e&#151;&#230;&#172;           > A8 65 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ACE6970AE0, 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 0x000001ACE6975F60, 16 bytes long.
 Data: < e&#151;&#230;&#172;           > 80 65 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ACE6970C00, 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 0x000001ACE6975B50, 16 bytes long.
 Data: <&#200;d&#151;&#230;&#172;           > C8 64 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ACE69755B0, 16 bytes long.
 Data: <&#160;d&#151;&#230;&#172;           > A0 64 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ACE6975AB0, 16 bytes long.
 Data: <xd&#151;&#230;&#172;           > 78 64 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ACE6975740, 16 bytes long.
 Data: <Pd&#151;&#230;&#172;           > 50 64 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ACE6975510, 16 bytes long.
 Data: <(d&#151;&#230;&#172;           > 28 64 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ACE69756F0, 16 bytes long.
 Data: < d&#151;&#230;&#172;           > 00 64 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ACE6975CE0, 16 bytes long.
 Data: <0H&#151;&#230;&#172;           > 30 48 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ACE6974830, 40 bytes long.
 Data: <&#224;\&#151;&#230;&#172;   `J&#151;&#230;&#172;   > E0 5C 97 E6 AC 01 00 00 60 4A 97 E6 AC 01 00 00 
{263} normal block at 0x000001ACE6976140, 16 bytes long.
 Data: <&#224;c&#151;&#230;&#172;           > E0 63 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ACE69760F0, 16 bytes long.
 Data: <&#184;c&#151;&#230;&#172;           > B8 63 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ACE6970D80, 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 0x000001ACE6975C40, 16 bytes long.
 Data: < c&#151;&#230;&#172;           > 90 63 97 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001ACE6976390, 992 bytes long.
 Data: <@\&#151;&#230;&#172;     &#151;&#230;&#172;   > 40 5C 97 E6 AC 01 00 00 80 0D 97 E6 AC 01 00 00 
{95} normal block at 0x000001ACE6971560, 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 0x000001ACE696DA20, 16 bytes long.
 Data: <&#160;&#198;&#149;&#230;&#172;           > A0 C6 95 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001ACE695C6A0, 40 bytes long.
 Data: < &#218;&#150;&#230;&#172;   ` &#151;&#230;&#172;   > 20 DA 96 E6 AC 01 00 00 60 15 97 E6 AC 01 00 00 
{72} normal block at 0x000001ACE696D020, 16 bytes long.
 Data: < &#234;pw&#246;           > 80 EA 70 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001ACE696DB10, 16 bytes long.
 Data: <@&#233;pw&#246;           > 40 E9 70 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001ACE696DED0, 16 bytes long.
 Data: <&#248;Wmw&#246;           > F8 57 6D 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ACE696D0C0, 16 bytes long.
 Data: <&#216;Wmw&#246;           > D8 57 6D 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ACE696DAC0, 16 bytes long.
 Data: <P mw&#246;           > 50 04 6D 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ACE696D980, 16 bytes long.
 Data: <0 mw&#246;           > 30 04 6D 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ACE696DBB0, 16 bytes long.
 Data: <&#224; mw&#246;           > E0 02 6D 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ACE696D840, 16 bytes long.
 Data: <  mw&#246;           > 10 04 6D 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ACE696D200, 16 bytes long.
 Data: <p mw&#246;           > 70 04 6D 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ACE696D7F0, 16 bytes long.
 Data: < &#192;kw&#246;           > 18 C0 6B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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