Task 38599430

Name PTP1B_A08_A07_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND5398_1
Workunit 31554341
Created 8 Apr 2026, 17:47:35 UTC
Sent 8 Apr 2026, 17:47:45 UTC
Report deadline 13 Apr 2026, 17:47:45 UTC
Received 8 Apr 2026, 22:31:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 289001
Run time 4 hours 42 min
CPU time 3 hours 50 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,453.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 540.52 MB
Peak swap size 5.09 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:50:08 (12780): wrapper (7.9.26016): starting
19:50:08 (12780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A07_0.pdb
QB_A08_A07_0.xml
QB_A08_A07.inpcrd
QB_A08_A07_input.yaml
QB_A08_A07.pdb
QB_A08_A07.prmtop
QB_A08_A07_sys.xml
run.bat
run.sh
19:50:10 (12780): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:50:10 (12780): 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\5\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\5\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
00:30:24 (12780): C:/Windows/system32/cmd.exe exited; CPU time 13812.281250
00:30:24 (12780): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 210233524 bytes.
Dumping objects ->
{3835222} normal block at 0x000002567AA65410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000002567AA65870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000002567AA659C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835189} normal block at 0x000002567AA653A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000002567AA65640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835147} normal block at 0x000002567A97BC30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835136} normal block at 0x000002567A97D280, 86 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) : {3835133} normal block at 0x0000025678DE7640, 8 bytes long.
 Data: <  wzV   > 00 00 77 7A 56 02 00 00 
{3834530} normal block at 0x000002567A97D780, 86 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000025678DE6A10, 8 bytes long.
 Data: <&#176; &#161;zV   > B0 88 A1 7A 56 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025678DF16C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025678DD5D40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000025678DF2890, 16 bytes long.
 Data: <&#248;<&#223;xV           > F8 3C DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025678DF2F20, 16 bytes long.
 Data: <&#208;<&#223;xV           > D0 3C DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025678DEBF60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000025678DF2D90, 16 bytes long.
 Data: <&#168;<&#223;xV           > A8 3C DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025678DF32E0, 16 bytes long.
 Data: < <&#223;xV           > 80 3C DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025678DF2D40, 16 bytes long.
 Data: <X<&#223;xV           > 58 3C DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025678DF3510, 16 bytes long.
 Data: <0<&#223;xV           > 30 3C DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025678DED700, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000025678DF3290, 16 bytes long.
 Data: <h&#182;&#221;xV           > 68 B6 DD 78 56 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025678DEC080, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000025678DF2CF0, 16 bytes long.
 Data: <@&#182;&#221;xV           > 40 B6 DD 78 56 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025678DF2CA0, 16 bytes long.
 Data: < &#182;&#221;xV           > 18 B6 DD 78 56 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025678DF2750, 16 bytes long.
 Data: <&#240;&#181;&#221;xV           > F0 B5 DD 78 56 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025678DF3240, 16 bytes long.
 Data: <&#200;&#181;&#221;xV           > C8 B5 DD 78 56 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025678DF31F0, 16 bytes long.
 Data: <&#160;&#181;&#221;xV           > A0 B5 DD 78 56 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025678DF2C50, 16 bytes long.
 Data: <x&#181;&#221;xV           > 78 B5 DD 78 56 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025678DEC3E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000025678DF2B10, 16 bytes long.
 Data: <P&#181;&#221;xV           > 50 B5 DD 78 56 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025678DDB550, 320 bytes long.
 Data: < +&#223;xV   &#224;&#195;&#222;xV   > 10 2B DF 78 56 02 00 00 E0 C3 DE 78 56 02 00 00 
{272} normal block at 0x0000025678DF3100, 16 bytes long.
 Data: < <&#223;xV           > 10 3C DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025678DF2DE0, 16 bytes long.
 Data: <&#232;;&#223;xV           > E8 3B DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025678DEC500, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000025678DF29D0, 16 bytes long.
 Data: <&#192;;&#223;xV           > C0 3B DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025678DEB7E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000025678DF2ED0, 16 bytes long.
 Data: < ;&#223;xV           > 08 3B DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025678DF27A0, 16 bytes long.
 Data: <&#224;:&#223;xV           > E0 3A DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025678DF31A0, 16 bytes long.
 Data: <&#184;:&#223;xV           > B8 3A DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025678DF2930, 16 bytes long.
 Data: < :&#223;xV           > 90 3A DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025678DF2FC0, 16 bytes long.
 Data: <h:&#223;xV           > 68 3A DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025678DF2C00, 16 bytes long.
 Data: <@:&#223;xV           > 40 3A DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025678DF2700, 16 bytes long.
 Data: <&#240;&#211;&#222;xV           > F0 D3 DE 78 56 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025678DED3F0, 40 bytes long.
 Data: < '&#223;xV   0&#188;&#151;zV   > 00 27 DF 78 56 02 00 00 30 BC 97 7A 56 02 00 00 
{258} normal block at 0x0000025678DF2A70, 16 bytes long.
 Data: < :&#223;xV           > 20 3A DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025678DF2980, 16 bytes long.
 Data: <&#248;9&#223;xV           > F8 39 DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025678DEBF00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000025678DF26B0, 16 bytes long.
 Data: <&#208;9&#223;xV           > D0 39 DF 78 56 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025678DF39D0, 992 bytes long.
 Data: <&#176;&&#223;xV    &#191;&#222;xV   > B0 26 DF 78 56 02 00 00 00 BF DE 78 56 02 00 00 
{90} normal block at 0x0000025678DEBA80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000025678DE6F10, 16 bytes long.
 Data: <@&#213;&#222;xV           > 40 D5 DE 78 56 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000025678DED540, 40 bytes long.
 Data: < o&#222;xV    &#186;&#222;xV   > 10 6F DE 78 56 02 00 00 80 BA DE 78 56 02 00 00 
{67} normal block at 0x0000025678DE6BA0, 16 bytes long.
 Data: < &#234;&#246;r&#247;           > 80 EA F6 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025678DE6DD0, 16 bytes long.
 Data: <@&#233;&#246;r&#247;           > 40 E9 F6 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025678DE6D80, 16 bytes long.
 Data: <&#248;W&#243;r&#247;           > F8 57 F3 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025678DE70A0, 16 bytes long.
 Data: <&#216;W&#243;r&#247;           > D8 57 F3 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025678DE6830, 16 bytes long.
 Data: <P &#243;r&#247;           > 50 04 F3 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025678DE74B0, 16 bytes long.
 Data: <0 &#243;r&#247;           > 30 04 F3 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025678DE72D0, 16 bytes long.
 Data: <&#224; &#243;r&#247;           > E0 02 F3 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025678DE6970, 16 bytes long.
 Data: <  &#243;r&#247;           > 10 04 F3 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025678DE69C0, 16 bytes long.
 Data: <p &#243;r&#247;           > 70 04 F3 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025678DE6B00, 16 bytes long.
 Data: < &#192;&#241;r&#247;           > 18 C0 F1 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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