Task 38603552

Name PTP1B_A04_A18_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND0085_0
Workunit 31557805
Created 10 Apr 2026, 21:17:49 UTC
Sent 10 Apr 2026, 21:17:57 UTC
Report deadline 15 Apr 2026, 21:17:57 UTC
Received 11 Apr 2026, 5:16:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 3 hours 10 min 25 sec
CPU time 3 hours 10 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,428.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.37 MB
Peak swap size 9.84 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:14:54 (8744): wrapper (7.9.26016): starting
04:14:54 (8744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A18_0.pdb
QB_A04_A18_0.xml
QB_A04_A18.inpcrd
QB_A04_A18_input.yaml
QB_A04_A18.pdb
QB_A04_A18.prmtop
QB_A04_A18_sys.xml
run.bat
run.sh
04:14:55 (8744): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:14:55 (8744): 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\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 'C:\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
07:16:19 (8744): C:/Windows/system32/cmd.exe exited; CPU time 11425.671875
07:16:19 (8744): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 161733229 bytes.
Dumping objects ->
{3835240} normal block at 0x00000260FD971C70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000260FD971570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000260FD925250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x00000260FD9251E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x00000260FD9256B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x00000260FF685AC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x00000260FD9710F0, 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) : {3835151} normal block at 0x00000260FD91DE50, 8 bytes long.
 Data: <  &#224;&#253;`   > 00 00 E0 FD 60 02 00 00 
{3834550} normal block at 0x00000260FD971020, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x00000260FD91E3A0, 8 bytes long.
 Data: < &#218; &#253;`   > 20 DA 90 FD 60 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000260FD910B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000260FD912530, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000260FD926600, 16 bytes long.
 Data: < o&#146;&#253;`           > 88 6F 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000260FD926740, 16 bytes long.
 Data: <`o&#146;&#253;`           > 60 6F 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000260FD920490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000260FD925DE0, 16 bytes long.
 Data: <8o&#146;&#253;`           > 38 6F 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000260FD926AB0, 16 bytes long.
 Data: < o&#146;&#253;`           > 10 6F 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000260FD925D40, 16 bytes long.
 Data: <&#232;n&#146;&#253;`           > E8 6E 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000260FD926A60, 16 bytes long.
 Data: <&#192;n&#146;&#253;`           > C0 6E 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000260FD925100, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000260FD926470, 16 bytes long.
 Data: <x&#245; &#253;`           > 78 F5 90 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000260FD91FC50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000260FD926BA0, 16 bytes long.
 Data: <P&#245; &#253;`           > 50 F5 90 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000260FD926A10, 16 bytes long.
 Data: <(&#245; &#253;`           > 28 F5 90 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000260FD926B50, 16 bytes long.
 Data: < &#245; &#253;`           > 00 F5 90 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000260FD926970, 16 bytes long.
 Data: <&#216;&#244; &#253;`           > D8 F4 90 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000260FD9266A0, 16 bytes long.
 Data: <&#176;&#244; &#253;`           > B0 F4 90 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000260FD926920, 16 bytes long.
 Data: < &#244; &#253;`           > 88 F4 90 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000260FD920670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000260FD925D90, 16 bytes long.
 Data: <`&#244; &#253;`           > 60 F4 90 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000260FD90F460, 320 bytes long.
 Data: < ]&#146;&#253;`   p &#146;&#253;`   > 90 5D 92 FD 60 02 00 00 70 06 92 FD 60 02 00 00 
{278} normal block at 0x00000260FD926380, 16 bytes long.
 Data: <&#160;n&#146;&#253;`           > A0 6E 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000260FD9265B0, 16 bytes long.
 Data: <xn&#146;&#253;`           > 78 6E 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000260FD91FD70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000260FD926330, 16 bytes long.
 Data: <Pn&#146;&#253;`           > 50 6E 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000260FD91FEF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000260FD925CA0, 16 bytes long.
 Data: < m&#146;&#253;`           > 98 6D 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000260FD9262E0, 16 bytes long.
 Data: <pm&#146;&#253;`           > 70 6D 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000260FD926420, 16 bytes long.
 Data: <Hm&#146;&#253;`           > 48 6D 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000260FD926560, 16 bytes long.
 Data: < m&#146;&#253;`           > 20 6D 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000260FD926150, 16 bytes long.
 Data: <&#248;l&#146;&#253;`           > F8 6C 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000260FD926290, 16 bytes long.
 Data: <&#208;l&#146;&#253;`           > D0 6C 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000260FD9268D0, 16 bytes long.
 Data: <`U&#146;&#253;`           > 60 55 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000260FD925560, 40 bytes long.
 Data: <&#208;h&#146;&#253;`   &#192;Zh&#255;`   > D0 68 92 FD 60 02 00 00 C0 5A 68 FF 60 02 00 00 
{264} normal block at 0x00000260FD926880, 16 bytes long.
 Data: <&#176;l&#146;&#253;`           > B0 6C 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000260FD9261F0, 16 bytes long.
 Data: < l&#146;&#253;`           > 88 6C 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000260FD91FE90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000260FD926100, 16 bytes long.
 Data: <`l&#146;&#253;`           > 60 6C 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000260FD926C60, 992 bytes long.
 Data: < a&#146;&#253;`    &#254;&#145;&#253;`   > 00 61 92 FD 60 02 00 00 90 FE 91 FD 60 02 00 00 
{96} normal block at 0x00000260FD920550, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000260FD91DB80, 16 bytes long.
 Data: <P &#146;&#253;`           > 50 11 92 FD 60 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000260FD921150, 40 bytes long.
 Data: < &#219;&#145;&#253;`   P &#146;&#253;`   > 80 DB 91 FD 60 02 00 00 50 05 92 FD 60 02 00 00 
{73} normal block at 0x00000260FD91DEA0, 16 bytes long.
 Data: < &#234;&#209; &#247;           > 80 EA D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000260FD91E350, 16 bytes long.
 Data: <@&#233;&#209; &#247;           > 40 E9 D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000260FD91E1C0, 16 bytes long.
 Data: <&#248;W&#206; &#247;           > F8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000260FD91D590, 16 bytes long.
 Data: <&#216;W&#206; &#247;           > D8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000260FD91E080, 16 bytes long.
 Data: <P &#206; &#247;           > 50 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000260FD91E170, 16 bytes long.
 Data: <0 &#206; &#247;           > 30 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000260FD91DA90, 16 bytes long.
 Data: <&#224; &#206; &#247;           > E0 02 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000260FD91DFE0, 16 bytes long.
 Data: <  &#206; &#247;           > 10 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000260FD91E0D0, 16 bytes long.
 Data: <p &#206; &#247;           > 70 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000260FD91DD10, 16 bytes long.
 Data: < &#192;&#204; &#247;           > 18 C0 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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