Task 38687099

Name test_567-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND2937_0
Workunit 31628505
Created 28 Oct 2026, 6:01:11 UTC
Sent 28 Oct 2026, 6:01:21 UTC
Report deadline 2 Nov 2026, 6:01:21 UTC
Received 28 Oct 2026, 17:39:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 1 hours 36 min 52 sec
CPU time 1 hours 28 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,172.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 661.88 MB
Peak swap size 3.70 GB
Peak disk usage 3.32 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:05:11 (9720): wrapper (7.9.26016): starting
17:05:11 (9720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
17:05:20 (9720): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:05:20 (9720): 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\14\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\14\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
18:38:26 (9720): C:/Windows/system32/cmd.exe exited; CPU time 5327.109375
18:38:26 (9720): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 60681855 bytes.
Dumping objects ->
{3835132} normal block at 0x00000177CFE50B80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x00000177CFE50C60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x00000177CFE50B10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x00000177CFE50CD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x00000177CFE517C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x00000177CFFA5810, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x00000177CE52E450, 145 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) : {3835043} normal block at 0x00000177CE4D6F90, 8 bytes long.
 Data: <  E&#206;w   > 00 00 45 CE 77 01 00 00 
{3834495} normal block at 0x00000177CE52D000, 145 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 0x00000177CE4D7580, 8 bytes long.
 Data: <&#176;# &#208;w   > B0 23 00 D0 77 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000177CE4E18C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000177CE4C60D0, 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 0x00000177CE4E2B80, 16 bytes long.
 Data: <&#248;>N&#206;w           > F8 3E 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000177CE4E2900, 16 bytes long.
 Data: <&#208;>N&#206;w           > D0 3E 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000177CE4DC2A0, 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 0x00000177CE4E31C0, 16 bytes long.
 Data: <&#168;>N&#206;w           > A8 3E 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000177CE4E30D0, 16 bytes long.
 Data: < >N&#206;w           > 80 3E 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000177CE4E28B0, 16 bytes long.
 Data: <X>N&#206;w           > 58 3E 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000177CE4E2FE0, 16 bytes long.
 Data: <0>N&#206;w           > 30 3E 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000177CE4DDBA0, 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 0x00000177CE4E29F0, 16 bytes long.
 Data: <h`L&#206;w           > 68 60 4C CE 77 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000177CE4DC240, 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 0x00000177CE4E29A0, 16 bytes long.
 Data: <@`L&#206;w           > 40 60 4C CE 77 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000177CE4E2860, 16 bytes long.
 Data: < `L&#206;w           > 18 60 4C CE 77 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000177CE4E2F90, 16 bytes long.
 Data: <&#240;_L&#206;w           > F0 5F 4C CE 77 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000177CE4E2AE0, 16 bytes long.
 Data: <&#200;_L&#206;w           > C8 5F 4C CE 77 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000177CE4E3710, 16 bytes long.
 Data: <&#160;_L&#206;w           > A0 5F 4C CE 77 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000177CE4E2EA0, 16 bytes long.
 Data: <x_L&#206;w           > 78 5F 4C CE 77 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000177CE4DC6C0, 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 0x00000177CE4E36C0, 16 bytes long.
 Data: <P_L&#206;w           > 50 5F 4C CE 77 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000177CE4C5F50, 320 bytes long.
 Data: <&#192;6N&#206;w   &#192;&#198;M&#206;w   > C0 36 4E CE 77 01 00 00 C0 C6 4D CE 77 01 00 00 
{273} normal block at 0x00000177CE4E2810, 16 bytes long.
 Data: < >N&#206;w           > 10 3E 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000177CE4E3620, 16 bytes long.
 Data: <&#232;=N&#206;w           > E8 3D 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000177CE4DC600, 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 0x00000177CE4E3530, 16 bytes long.
 Data: <&#192;=N&#206;w           > C0 3D 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000177CE4DC420, 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 0x00000177CE4E34E0, 16 bytes long.
 Data: < =N&#206;w           > 08 3D 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000177CE4E35D0, 16 bytes long.
 Data: <&#224;<N&#206;w           > E0 3C 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000177CE4E2F40, 16 bytes long.
 Data: <&#184;<N&#206;w           > B8 3C 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000177CE4E3670, 16 bytes long.
 Data: < <N&#206;w           > 90 3C 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000177CE4E2E50, 16 bytes long.
 Data: <h<N&#206;w           > 68 3C 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000177CE4E3490, 16 bytes long.
 Data: <@<N&#206;w           > 40 3C 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000177CE4E2B30, 16 bytes long.
 Data: <&#176;&#215;M&#206;w           > B0 D7 4D CE 77 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000177CE4DD7B0, 40 bytes long.
 Data: <0+N&#206;w    X&#250;&#207;w   > 30 2B 4E CE 77 01 00 00 10 58 FA CF 77 01 00 00 
{259} normal block at 0x00000177CE4E3440, 16 bytes long.
 Data: < <N&#206;w           > 20 3C 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000177CE4E3300, 16 bytes long.
 Data: <&#248;;N&#206;w           > F8 3B 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000177CE4DC300, 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 0x00000177CE4E33A0, 16 bytes long.
 Data: <&#208;;N&#206;w           > D0 3B 4E CE 77 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000177CE4E3BD0, 992 bytes long.
 Data: <&#160;3N&#206;w    &#195;M&#206;w   > A0 33 4E CE 77 01 00 00 00 C3 4D CE 77 01 00 00 
{91} normal block at 0x00000177CE4DC180, 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 0x00000177CE4D71C0, 16 bytes long.
 Data: <@&#215;M&#206;w           > 40 D7 4D CE 77 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000177CE4DD740, 40 bytes long.
 Data: <&#192;qM&#206;w    &#193;M&#206;w   > C0 71 4D CE 77 01 00 00 80 C1 4D CE 77 01 00 00 
{68} normal block at 0x00000177CE4D6B30, 16 bytes long.
 Data: < &#234;&#166;&#178;&#247;           > 80 EA A6 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000177CE4D74E0, 16 bytes long.
 Data: <@&#233;&#166;&#178;&#247;           > 40 E9 A6 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000177CE4D69A0, 16 bytes long.
 Data: <&#248;W&#163;&#178;&#247;           > F8 57 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000177CE4D77B0, 16 bytes long.
 Data: <&#216;W&#163;&#178;&#247;           > D8 57 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000177CE4D6FE0, 16 bytes long.
 Data: <P &#163;&#178;&#247;           > 50 04 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000177CE4D6CC0, 16 bytes long.
 Data: <0 &#163;&#178;&#247;           > 30 04 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000177CE4D7120, 16 bytes long.
 Data: <&#224; &#163;&#178;&#247;           > E0 02 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000177CE4D7710, 16 bytes long.
 Data: <  &#163;&#178;&#247;           > 10 04 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000177CE4D6AE0, 16 bytes long.
 Data: <p &#163;&#178;&#247;           > 70 04 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000177CE4D6900, 16 bytes long.
 Data: < &#192;&#161;&#178;&#247;           > 18 C0 A1 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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