Task 38600714

Name PTP1B_A10_A02_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND0071_0
Workunit 31555390
Created 9 Apr 2026, 6:23:37 UTC
Sent 9 Apr 2026, 6:23:42 UTC
Report deadline 14 Apr 2026, 6:23:42 UTC
Received 9 Apr 2026, 18:50:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 3 hours 58 min 52 sec
CPU time 3 hours 43 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 607.75 MB
Peak swap size 9.71 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:49:34 (3744): wrapper (7.9.26016): starting
16:49:34 (3744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A02_0.pdb
QB_A10_A02_0.xml
QB_A10_A02.inpcrd
QB_A10_A02_input.yaml
QB_A10_A02.pdb
QB_A10_A02.prmtop
QB_A10_A02_sys.xml
run.bat
run.sh
16:49:35 (3744): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:49:35 (3744): 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\1\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\1\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
20:47:35 (3744): C:/Windows/system32/cmd.exe exited; CPU time 13424.140625
20:47:35 (3744): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 180149379 bytes.
Dumping objects ->
{3835256} normal block at 0x000001B8220B9670, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001B8203D05C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001B8203D0550, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x000001B8203D0470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001B8203D0320, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x000001B8220C9580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x000001B8220B81F0, 235 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) : {3835167} normal block at 0x000001B8203CD2E0, 8 bytes long.
 Data: <  &#149; &#184;   > 00 00 95 20 B8 01 00 00 
{3834562} normal block at 0x000001B8203BE130, 235 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 0x000001B8203CD880, 8 bytes long.
 Data: <&#176;&#215;; &#184;   > B0 D7 3B 20 B8 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B8203C0E20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B8203C1B70, 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 0x000001B8203D5DC0, 16 bytes long.
 Data: < g= &#184;           > 98 67 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B8203D5F00, 16 bytes long.
 Data: <pg= &#184;           > 70 67 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B8203D0B60, 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 0x000001B8203D6090, 16 bytes long.
 Data: <Hg= &#184;           > 48 67 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B8203D5EB0, 16 bytes long.
 Data: < g= &#184;           > 20 67 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B8203D5A50, 16 bytes long.
 Data: <&#248;f= &#184;           > F8 66 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B8203D6220, 16 bytes long.
 Data: <&#208;f= &#184;           > D0 66 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B8203D0390, 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 0x000001B8203D61D0, 16 bytes long.
 Data: < &#243;; &#184;           > 08 F3 3B 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B8203D12E0, 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 0x000001B8203D6310, 16 bytes long.
 Data: <&#224;&#242;; &#184;           > E0 F2 3B 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B8203D5D70, 16 bytes long.
 Data: <&#184;&#242;; &#184;           > B8 F2 3B 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B8203D5C80, 16 bytes long.
 Data: < &#242;; &#184;           > 90 F2 3B 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B8203D5D20, 16 bytes long.
 Data: <h&#242;; &#184;           > 68 F2 3B 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B8203D5A00, 16 bytes long.
 Data: <@&#242;; &#184;           > 40 F2 3B 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B8203D6130, 16 bytes long.
 Data: < &#242;; &#184;           > 18 F2 3B 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B8203D0FE0, 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 0x000001B8203D58C0, 16 bytes long.
 Data: <&#240;&#241;; &#184;           > F0 F1 3B 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B8203BF1F0, 320 bytes long.
 Data: <&#192;X= &#184;   &#224; = &#184;   > C0 58 3D 20 B8 01 00 00 E0 0F 3D 20 B8 01 00 00 
{273} normal block at 0x000001B8203D5CD0, 16 bytes long.
 Data: <&#176;f= &#184;           > B0 66 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B8203D5BE0, 16 bytes long.
 Data: < f= &#184;           > 88 66 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B8203D1220, 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 0x000001B8203D5B40, 16 bytes long.
 Data: <`f= &#184;           > 60 66 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B8203D14C0, 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 0x000001B8203D6040, 16 bytes long.
 Data: <&#168;e= &#184;           > A8 65 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B8203D60E0, 16 bytes long.
 Data: < e= &#184;           > 80 65 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B8203D5690, 16 bytes long.
 Data: <Xe= &#184;           > 58 65 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B8203D5870, 16 bytes long.
 Data: <0e= &#184;           > 30 65 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B8203D5FF0, 16 bytes long.
 Data: < e= &#184;           > 08 65 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B8203D6180, 16 bytes long.
 Data: <&#224;d= &#184;           > E0 64 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B8203D54B0, 16 bytes long.
 Data: <0 = &#184;           > 30 06 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B8203D0630, 40 bytes long.
 Data: <&#176;T= &#184;    &#149; "&#184;   > B0 54 3D 20 B8 01 00 00 80 95 0C 22 B8 01 00 00 
{259} normal block at 0x000001B8203D5960, 16 bytes long.
 Data: <&#192;d= &#184;           > C0 64 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B8203D59B0, 16 bytes long.
 Data: < d= &#184;           > 98 64 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B8203D1700, 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 0x000001B8203D56E0, 16 bytes long.
 Data: <pd= &#184;           > 70 64 3D 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B8203D6470, 992 bytes long.
 Data: <&#224;V= &#184;     = &#184;   > E0 56 3D 20 B8 01 00 00 00 17 3D 20 B8 01 00 00 
{91} normal block at 0x000001B8203D1460, 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 0x000001B8203CD740, 16 bytes long.
 Data: <&#240;&#238;; &#184;           > F0 EE 3B 20 B8 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001B8203BEEF0, 40 bytes long.
 Data: <@&#215;< &#184;   ` = &#184;   > 40 D7 3C 20 B8 01 00 00 60 14 3D 20 B8 01 00 00 
{68} normal block at 0x000001B8203CDDD0, 16 bytes long.
 Data: < &#234;|&#174;&#246;           > 80 EA 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B8203CDAB0, 16 bytes long.
 Data: <@&#233;|&#174;&#246;           > 40 E9 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B8203CDF60, 16 bytes long.
 Data: <&#248;Wy&#174;&#246;           > F8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B8203CE0A0, 16 bytes long.
 Data: <&#216;Wy&#174;&#246;           > D8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B8203CDA60, 16 bytes long.
 Data: <P y&#174;&#246;           > 50 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B8203CDA10, 16 bytes long.
 Data: <0 y&#174;&#246;           > 30 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B8203CD970, 16 bytes long.
 Data: <&#224; y&#174;&#246;           > E0 02 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B8203CD6F0, 16 bytes long.
 Data: <  y&#174;&#246;           > 10 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B8203CDD80, 16 bytes long.
 Data: <p y&#174;&#246;           > 70 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B8203CD650, 16 bytes long.
 Data: < &#192;w&#174;&#246;           > 18 C0 77 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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