Task 38601685

Name PTP1B_A12_A18_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND9501_0
Workunit 31556205
Created 9 Apr 2026, 16:23:52 UTC
Sent 9 Apr 2026, 16:23:59 UTC
Report deadline 14 Apr 2026, 16:23:59 UTC
Received 10 Apr 2026, 8:12:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 3 hours 9 min 22 sec
CPU time 3 hours 9 min 22 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 659.73 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>
07:10:32 (7952): wrapper (7.9.26016): starting
07:10:32 (7952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A18_0.pdb
QB_A12_A18_0.xml
QB_A12_A18.inpcrd
QB_A12_A18_input.yaml
QB_A12_A18.pdb
QB_A12_A18.prmtop
QB_A12_A18_sys.xml
run.bat
run.sh
07:10:33 (7952): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:10:33 (7952): 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
10:11:41 (7952): C:/Windows/system32/cmd.exe exited; CPU time 11362.625000
10:11:41 (7952): 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: 162110117 bytes.
Dumping objects ->
{3835240} normal block at 0x0000015A2C4CD850, 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 0x0000015A2C4CCEB0, 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 0x0000015A2A875620, 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 0x0000015A2A875230, 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 0x0000015A2A875380, 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 0x0000015A2C5197B0, 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 0x0000015A2A8BF8C0, 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 0x0000015A2A86D990, 8 bytes long.
 Data: <  }*Z   > 00 00 7D 2A 5A 01 00 00 
{3834550} normal block at 0x0000015A2A8C0900, 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 0x0000015A2A86D7B0, 8 bytes long.
 Data: < 7W,Z   > 10 37 57 2C 5A 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000015A2A861910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000015A2A8626A0, 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 0x0000015A2A876260, 16 bytes long.
 Data: < n&#135;*Z           > 18 6E 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000015A2A876710, 16 bytes long.
 Data: <&#240;m&#135;*Z           > F0 6D 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000015A2A870150, 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 0x0000015A2A876120, 16 bytes long.
 Data: <&#200;m&#135;*Z           > C8 6D 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015A2A876300, 16 bytes long.
 Data: <&#160;m&#135;*Z           > A0 6D 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015A2A875DB0, 16 bytes long.
 Data: <xm&#135;*Z           > 78 6D 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015A2A875D10, 16 bytes long.
 Data: <Pm&#135;*Z           > 50 6D 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015A2A8754D0, 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 0x0000015A2A8768A0, 16 bytes long.
 Data: <8&#245;&#133;*Z           > 38 F5 85 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015A2A86FBB0, 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 0x0000015A2A8761C0, 16 bytes long.
 Data: < &#245;&#133;*Z           > 10 F5 85 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015A2A875B80, 16 bytes long.
 Data: <&#232;&#244;&#133;*Z           > E8 F4 85 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015A2A875B30, 16 bytes long.
 Data: <&#192;&#244;&#133;*Z           > C0 F4 85 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015A2A875F90, 16 bytes long.
 Data: < &#244;&#133;*Z           > 98 F4 85 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015A2A876670, 16 bytes long.
 Data: <p&#244;&#133;*Z           > 70 F4 85 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015A2A876170, 16 bytes long.
 Data: <H&#244;&#133;*Z           > 48 F4 85 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015A2A86FE50, 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 0x0000015A2A8763F0, 16 bytes long.
 Data: < &#244;&#133;*Z           > 20 F4 85 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015A2A85F420, 320 bytes long.
 Data: <&#240;c&#135;*Z   P&#254;&#134;*Z   > F0 63 87 2A 5A 01 00 00 50 FE 86 2A 5A 01 00 00 
{278} normal block at 0x0000015A2A876850, 16 bytes long.
 Data: <0m&#135;*Z           > 30 6D 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015A2A876940, 16 bytes long.
 Data: < m&#135;*Z           > 08 6D 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015A2A870330, 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 0x0000015A2A875C20, 16 bytes long.
 Data: <&#224;l&#135;*Z           > E0 6C 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015A2A8701B0, 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 0x0000015A2A876A80, 16 bytes long.
 Data: <(l&#135;*Z           > 28 6C 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015A2A876030, 16 bytes long.
 Data: < l&#135;*Z           > 00 6C 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015A2A875CC0, 16 bytes long.
 Data: <&#216;k&#135;*Z           > D8 6B 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015A2A875E50, 16 bytes long.
 Data: <&#176;k&#135;*Z           > B0 6B 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015A2A8769E0, 16 bytes long.
 Data: < k&#135;*Z           > 88 6B 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015A2A8762B0, 16 bytes long.
 Data: <`k&#135;*Z           > 60 6B 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015A2A875BD0, 16 bytes long.
 Data: <&#160;R&#135;*Z           > A0 52 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015A2A8752A0, 40 bytes long.
 Data: <&#208;[&#135;*Z   &#176;&#151;Q,Z   > D0 5B 87 2A 5A 01 00 00 B0 97 51 2C 5A 01 00 00 
{264} normal block at 0x0000015A2A8760D0, 16 bytes long.
 Data: <@k&#135;*Z           > 40 6B 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015A2A875F40, 16 bytes long.
 Data: < k&#135;*Z           > 18 6B 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015A2A86FA30, 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 0x0000015A2A876800, 16 bytes long.
 Data: <&#240;j&#135;*Z           > F0 6A 87 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015A2A876AF0, 992 bytes long.
 Data: < h&#135;*Z   0&#250;&#134;*Z   > 00 68 87 2A 5A 01 00 00 30 FA 86 2A 5A 01 00 00 
{96} normal block at 0x0000015A2A870270, 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 0x0000015A2A86D850, 16 bytes long.
 Data: <0&#196;&#133;*Z           > 30 C4 85 2A 5A 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000015A2A85C430, 40 bytes long.
 Data: <P&#216;&#134;*Z   p &#135;*Z   > 50 D8 86 2A 5A 01 00 00 70 02 87 2A 5A 01 00 00 
{73} normal block at 0x0000015A2A86DA30, 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 0x0000015A2A86D670, 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 0x0000015A2A86E0C0, 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 0x0000015A2A86D620, 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 0x0000015A2A86DF80, 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 0x0000015A2A86D530, 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 0x0000015A2A86DF30, 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 0x0000015A2A86DE90, 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 0x0000015A2A86DE40, 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 0x0000015A2A86DDF0, 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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