Task 38603155

Name PTP1B_A10_A09_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND3544_1
Workunit 31556465
Created 10 Apr 2026, 13:06:54 UTC
Sent 10 Apr 2026, 13:06:59 UTC
Report deadline 15 Apr 2026, 13:06:59 UTC
Received 10 Apr 2026, 16:16:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602597
Run time 3 hours 9 min 11 sec
CPU time 2 hours 41 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,006.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 592.71 MB
Peak swap size 8.35 GB
Peak disk usage 3.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:08:18 (112752): wrapper (7.9.26016): starting
06:08:19 (112752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A09_0.pdb
QB_A10_A09_0.xml
QB_A10_A09.inpcrd
QB_A10_A09_input.yaml
QB_A10_A09.pdb
QB_A10_A09.prmtop
QB_A10_A09_sys.xml
run.bat
run.sh
06:08:20 (112752): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:08:20 (112752): 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\17\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\17\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
09:16:16 (112752): C:/Windows/system32/cmd.exe exited; CPU time 9701.781250
09:16:16 (112752): 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: 201261657 bytes.
Dumping objects ->
{3835203} normal block at 0x00000285AEF51640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x00000285AEF51480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x00000285AEF50DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x00000285AEF51330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x00000285AEF512C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x00000285AEFFD590, 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) : {3835114} normal block at 0x00000285AD25AE30, 8 bytes long.
 Data: <  &#207;&#174;&#133;   > 00 00 CF AE 85 02 00 00 
{3833963} normal block at 0x00000285AD25AAC0, 8 bytes long.
 Data: < 2&#255;&#174;&#133;   > 10 32 FF AE 85 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000285AD24F370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000285AD24C0F0, 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 0x00000285AD263EB0, 16 bytes long.
 Data: <8C&&#173;&#133;           > 38 43 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000285AD263E60, 16 bytes long.
 Data: < C&&#173;&#133;           > 10 43 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000285AD25EC10, 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 0x00000285AD263E10, 16 bytes long.
 Data: <&#232;B&&#173;&#133;           > E8 42 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000285AD263DC0, 16 bytes long.
 Data: <&#192;B&&#173;&#133;           > C0 42 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000285AD2636E0, 16 bytes long.
 Data: < B&&#173;&#133;           > 98 42 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000285AD263230, 16 bytes long.
 Data: <pB&&#173;&#133;           > 70 42 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000285AD25CEB0, 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 0x00000285AD263D70, 16 bytes long.
 Data: < &#224;$&#173;&#133;           > 18 E0 24 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000285AD25F210, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000285AD2635A0, 16 bytes long.
 Data: <&#240;&#223;$&#173;&#133;           > F0 DF 24 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000285AD263D20, 16 bytes long.
 Data: <&#200;&#223;$&#173;&#133;           > C8 DF 24 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000285AD263910, 16 bytes long.
 Data: <&#160;&#223;$&#173;&#133;           > A0 DF 24 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000285AD263CD0, 16 bytes long.
 Data: <x&#223;$&#173;&#133;           > 78 DF 24 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000285AD2634B0, 16 bytes long.
 Data: <P&#223;$&#173;&#133;           > 50 DF 24 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000285AD263370, 16 bytes long.
 Data: <(&#223;$&#173;&#133;           > 28 DF 24 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000285AD25F0F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000285AD263460, 16 bytes long.
 Data: < &#223;$&#173;&#133;           > 00 DF 24 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000285AD24DF00, 320 bytes long.
 Data: <`4&&#173;&#133;   &#240;&#240;%&#173;&#133;   > 60 34 26 AD 85 02 00 00 F0 F0 25 AD 85 02 00 00 
{277} normal block at 0x00000285AD263FA0, 16 bytes long.
 Data: <PB&&#173;&#133;           > 50 42 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000285AD2633C0, 16 bytes long.
 Data: <(B&&#173;&#133;           > 28 42 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000285AD25F1B0, 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 0x00000285AD263730, 16 bytes long.
 Data: < B&&#173;&#133;           > 00 42 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000285AD25F150, 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 0x00000285AD263C80, 16 bytes long.
 Data: <HA&&#173;&#133;           > 48 41 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000285AD263C30, 16 bytes long.
 Data: < A&&#173;&#133;           > 20 41 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000285AD263410, 16 bytes long.
 Data: <&#248;@&&#173;&#133;           > F8 40 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000285AD263B90, 16 bytes long.
 Data: <&#208;@&&#173;&#133;           > D0 40 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000285AD263AF0, 16 bytes long.
 Data: <&#168;@&&#173;&#133;           > A8 40 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000285AD263BE0, 16 bytes long.
 Data: < @&&#173;&#133;           > 80 40 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000285AD2637D0, 16 bytes long.
 Data: < &#211;%&#173;&#133;           > 10 D3 25 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000285AD25D310, 40 bytes long.
 Data: <&#208;7&&#173;&#133;    &#213;&#255;&#174;&#133;   > D0 37 26 AD 85 02 00 00 90 D5 FF AE 85 02 00 00 
{263} normal block at 0x00000285AD263280, 16 bytes long.
 Data: <`@&&#173;&#133;           > 60 40 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000285AD263AA0, 16 bytes long.
 Data: <8@&&#173;&#133;           > 38 40 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000285AD25EEB0, 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 0x00000285AD263A50, 16 bytes long.
 Data: < @&&#173;&#133;           > 10 40 26 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000285AD264010, 992 bytes long.
 Data: <P:&&#173;&#133;   &#176;&#238;%&#173;&#133;   > 50 3A 26 AD 85 02 00 00 B0 EE 25 AD 85 02 00 00 
{95} normal block at 0x00000285AD25EE50, 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 0x00000285AD25B060, 16 bytes long.
 Data: <0&#210;%&#173;&#133;           > 30 D2 25 AD 85 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000285AD25D230, 40 bytes long.
 Data: <`&#176;%&#173;&#133;   P&#238;%&#173;&#133;   > 60 B0 25 AD 85 02 00 00 50 EE 25 AD 85 02 00 00 
{72} normal block at 0x00000285AD25AA70, 16 bytes long.
 Data: < &#234;?&#165;&#246;           > 80 EA 3F A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000285AD25B510, 16 bytes long.
 Data: <@&#233;?&#165;&#246;           > 40 E9 3F A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000285AD25B420, 16 bytes long.
 Data: <&#248;W<&#165;&#246;           > F8 57 3C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000285AD25B6F0, 16 bytes long.
 Data: <&#216;W<&#165;&#246;           > D8 57 3C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000285AD25AE80, 16 bytes long.
 Data: <P <&#165;&#246;           > 50 04 3C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000285AD25B3D0, 16 bytes long.
 Data: <0 <&#165;&#246;           > 30 04 3C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000285AD25AED0, 16 bytes long.
 Data: <&#224; <&#165;&#246;           > E0 02 3C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000285AD25B380, 16 bytes long.
 Data: <  <&#165;&#246;           > 10 04 3C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000285AD25AB60, 16 bytes long.
 Data: <p <&#165;&#246;           > 70 04 3C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000285AD25AF20, 16 bytes long.
 Data: < &#192;:&#165;&#246;           > 18 C0 3A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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