Task 38609347

Name PTP1B_A01_A07_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND1112_0
Workunit 31562433
Created 14 Apr 2026, 23:03:30 UTC
Sent 14 Apr 2026, 23:03:45 UTC
Report deadline 19 Apr 2026, 23:03:45 UTC
Received 15 Apr 2026, 2:55:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617833
Run time 3 hours 39 min 58 sec
CPU time 3 hours 37 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,710.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 564.06 MB
Peak swap size 6.66 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:15:58 (34436): wrapper (7.9.26016): starting
01:15:58 (34436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A07_0.pdb
QB_A01_A07_0.xml
QB_A01_A07.inpcrd
QB_A01_A07_input.yaml
QB_A01_A07.pdb
QB_A01_A07.prmtop
QB_A01_A07_sys.xml
run.bat
run.sh
01:16:01 (34436): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:16:01 (34436): 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 'F:\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 'F:\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
04:55:05 (34436): C:/Windows/system32/cmd.exe exited; CPU time 13024.171875
04:55:05 (34436): 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: 298283389 bytes.
Dumping objects ->
{3835275} normal block at 0x000001F9B88F8E00, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001F9B88F8850, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001F9B88F83F0, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x000001F9B88F89A0, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001F9B88F8770, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x000001F9B88F2EF0, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835187} normal block at 0x000001F9B88F45E0, 8 bytes long.
 Data: <  )&#186;&#249;   > 00 00 29 BA F9 01 00 00 
{3833961} normal block at 0x000001F9B88F3EB0, 8 bytes long.
 Data: <p>`&#186;&#249;   > 70 3E 60 BA F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F9B88EFEB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F9B88F0C00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001F9B88F9C40, 16 bytes long.
 Data: <&#232;  &#184;&#249;           > E8 80 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F9B88F9D30, 16 bytes long.
 Data: <&#192;  &#184;&#249;           > C0 80 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F9B88F7940, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001F9B88F92E0, 16 bytes long.
 Data: <   &#184;&#249;           > 98 80 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F9B88F96A0, 16 bytes long.
 Data: <p  &#184;&#249;           > 70 80 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F9B88F9DD0, 16 bytes long.
 Data: <H  &#184;&#249;           > 48 80 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F9B88FA050, 16 bytes long.
 Data: <   &#184;&#249;           > 20 80 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F9B88F8F50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001F9B88F9BF0, 16 bytes long.
 Data: <&#216;&#245;&#142;&#184;&#249;           > D8 F5 8E B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F9B88F7B80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001F9B88F9380, 16 bytes long.
 Data: <&#176;&#245;&#142;&#184;&#249;           > B0 F5 8E B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F9B88FA0F0, 16 bytes long.
 Data: < &#245;&#142;&#184;&#249;           > 88 F5 8E B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F9B88F97E0, 16 bytes long.
 Data: <`&#245;&#142;&#184;&#249;           > 60 F5 8E B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F9B88F9650, 16 bytes long.
 Data: <8&#245;&#142;&#184;&#249;           > 38 F5 8E B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F9B88F9B00, 16 bytes long.
 Data: < &#245;&#142;&#184;&#249;           > 10 F5 8E B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F9B88F9290, 16 bytes long.
 Data: <&#232;&#244;&#142;&#184;&#249;           > E8 F4 8E B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F9B88F71C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001F9B88F9AB0, 16 bytes long.
 Data: <&#192;&#244;&#142;&#184;&#249;           > C0 F4 8E B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F9B88EF4C0, 320 bytes long.
 Data: <&#176;&#154; &#184;&#249;   &#192;q &#184;&#249;   > B0 9A 8F B8 F9 01 00 00 C0 71 8F B8 F9 01 00 00 
{276} normal block at 0x000001F9B88FA190, 16 bytes long.
 Data: <   &#184;&#249;           > 00 80 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F9B88F9F60, 16 bytes long.
 Data: <&#216;  &#184;&#249;           > D8 7F 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F9B88F7D00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001F9B88F9BA0, 16 bytes long.
 Data: <&#176;  &#184;&#249;           > B0 7F 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F9B88F6EC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001F9B88F98D0, 16 bytes long.
 Data: <&#248;~ &#184;&#249;           > F8 7E 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F9B88FA0A0, 16 bytes long.
 Data: <&#208;~ &#184;&#249;           > D0 7E 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F9B88F4B30, 16 bytes long.
 Data: <&#168;~ &#184;&#249;           > A8 7E 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F9B88F4A90, 16 bytes long.
 Data: < ~ &#184;&#249;           > 80 7E 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F9B88F4810, 16 bytes long.
 Data: <X~ &#184;&#249;           > 58 7E 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F9B88F4630, 16 bytes long.
 Data: <0~ &#184;&#249;           > 30 7E 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F9B88F4A40, 16 bytes long.
 Data: < &#131; &#184;&#249;           > 80 83 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F9B88F8380, 40 bytes long.
 Data: <@J &#184;&#249;   &#240;. &#184;&#249;   > 40 4A 8F B8 F9 01 00 00 F0 2E 8F B8 F9 01 00 00 
{262} normal block at 0x000001F9B88F4590, 16 bytes long.
 Data: < ~ &#184;&#249;           > 10 7E 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F9B88F4BD0, 16 bytes long.
 Data: <&#232;} &#184;&#249;           > E8 7D 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F9B88F7160, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001F9B88F4400, 16 bytes long.
 Data: <&#192;} &#184;&#249;           > C0 7D 8F B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F9B88F7DC0, 992 bytes long.
 Data: < D &#184;&#249;   `q &#184;&#249;   > 00 44 8F B8 F9 01 00 00 60 71 8F B8 F9 01 00 00 
{94} normal block at 0x000001F9B88D2330, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001F9B88F3E60, 16 bytes long.
 Data: <  &#142;&#184;&#249;           > 90 1D 8E B8 F9 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F9B88E1D90, 40 bytes long.
 Data: <`> &#184;&#249;   0# &#184;&#249;   > 60 3E 8F B8 F9 01 00 00 30 23 8D B8 F9 01 00 00 
{71} normal block at 0x000001F9B88F4450, 16 bytes long.
 Data: < &#234; &#202;&#246;           > 80 EA 1E CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F9B88F4770, 16 bytes long.
 Data: <@&#233; &#202;&#246;           > 40 E9 1E CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F9B88F4360, 16 bytes long.
 Data: <&#248;W &#202;&#246;           > F8 57 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F9B88F44F0, 16 bytes long.
 Data: <&#216;W &#202;&#246;           > D8 57 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F9B88F4540, 16 bytes long.
 Data: <P  &#202;&#246;           > 50 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F9B88F3D70, 16 bytes long.
 Data: <0  &#202;&#246;           > 30 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F9B88F49F0, 16 bytes long.
 Data: <&#224;  &#202;&#246;           > E0 02 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F9B88F4310, 16 bytes long.
 Data: <   &#202;&#246;           > 10 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F9B88F3F00, 16 bytes long.
 Data: <p  &#202;&#246;           > 70 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F9B88F47C0, 16 bytes long.
 Data: < &#192; &#202;&#246;           > 18 C0 19 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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