Task 38677394

Name test_620-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND1373_1
Workunit 31619176
Created 26 Oct 2026, 14:13:26 UTC
Sent 26 Oct 2026, 14:13:29 UTC
Report deadline 31 Oct 2026, 14:13:29 UTC
Received 26 Oct 2026, 14:45:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591854
Run time 31 min 12 sec
CPU time 26 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 36,130.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 698.68 MB
Peak swap size 3.93 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:15:45 (63768): wrapper (7.9.26016): starting
07:15:45 (63768): 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
07:15:47 (63768): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:15:47 (63768): 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 'D:\S0_4_Boinc-Ssd_mp_80GB\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 'D:\S0_4_Boinc-Ssd_mp_80GB\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
07:45:00 (63768): C:/Windows/system32/cmd.exe exited; CPU time 1594.562500
07:45:00 (63768): called boinc_finish(0)
0 bytes in 0 Free Blocks.
476 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: 21856477 bytes.
Dumping objects ->
{3835275} normal block at 0x000001AF6F0D8F10, 64 bytes long.
 Data: <PATH=D:\S0_4_Boi> 50 41 54 48 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{3835264} normal block at 0x000001AF6D61B2B0, 48 bytes long.
 Data: <HOME=D:\S0_4_Boi> 48 4F 4D 45 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{3835253} normal block at 0x000001AF6D61A6E0, 48 bytes long.
 Data: <TMP=D:\S0_4_Boin> 54 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 6E 
{3835242} normal block at 0x000001AF6D61ABB0, 48 bytes long.
 Data: <TEMP=D:\S0_4_Boi> 54 45 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{3835231} normal block at 0x000001AF6D61A8A0, 48 bytes long.
 Data: <TMPDIR=D:\S0_4_B> 54 4D 50 44 49 52 3D 44 3A 5C 53 30 5F 34 5F 42 
{3835200} normal block at 0x000001AF6F0D8610, 64 bytes long.
 Data: <PATH=D:\S0_4_Boi> 50 41 54 48 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{3835189} normal block at 0x000001AF6D61C870, 102 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) : {3835186} normal block at 0x000001AF6D5F23D0, 8 bytes long.
 Data: <  &#237;n&#175;   > 00 00 ED 6E AF 01 00 00 
{3834579} normal block at 0x000001AF6D61C920, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x000001AF6D5F1D40, 8 bytes long.
 Data: <&#208;h o&#175;   > D0 68 13 6F AF 01 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001AF6D5F2E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001AF6D5DFB60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x000001AF6D5F7D50, 16 bytes long.
 Data: <x&#130;_m&#175;           > 78 82 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001AF6D5F72B0, 16 bytes long.
 Data: <P&#130;_m&#175;           > 50 82 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001AF6D5EF140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x000001AF6D5F79E0, 16 bytes long.
 Data: <(&#130;_m&#175;           > 28 82 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001AF6D5F7B70, 16 bytes long.
 Data: < &#130;_m&#175;           > 00 82 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001AF6D5F7030, 16 bytes long.
 Data: <&#216; _m&#175;           > D8 81 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001AF6D5F7940, 16 bytes long.
 Data: <&#176; _m&#175;           > B0 81 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001AF6D5EF500, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x000001AF6D5F7350, 16 bytes long.
 Data: <  ^m&#175;           > 98 16 5E 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001AF6D5EF080, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x000001AF6D5F6FE0, 16 bytes long.
 Data: <p ^m&#175;           > 70 16 5E 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001AF6D5F78F0, 16 bytes long.
 Data: <H ^m&#175;           > 48 16 5E 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001AF6D5F74E0, 16 bytes long.
 Data: <  ^m&#175;           > 20 16 5E 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001AF6D5F78A0, 16 bytes long.
 Data: <&#248; ^m&#175;           > F8 15 5E 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AF6D5F7A80, 16 bytes long.
 Data: <&#208; ^m&#175;           > D0 15 5E 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AF6D5F7800, 16 bytes long.
 Data: <&#168; ^m&#175;           > A8 15 5E 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AF6D5EE660, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x000001AF6D5F7530, 16 bytes long.
 Data: <  ^m&#175;           > 80 15 5E 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AF6D5E1580, 320 bytes long.
 Data: <0u_m&#175;   `&#230;^m&#175;   > 30 75 5F 6D AF 01 00 00 60 E6 5E 6D AF 01 00 00 
{290} normal block at 0x000001AF6D5F71C0, 16 bytes long.
 Data: <  _m&#175;           > 90 81 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AF6D5F7850, 16 bytes long.
 Data: <h _m&#175;           > 68 81 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AF6D5EF020, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x000001AF6D5F70D0, 16 bytes long.
 Data: <@ _m&#175;           > 40 81 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AF6D5EEF00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x000001AF6D5F7990, 16 bytes long.
 Data: <  _m&#175;           > 88 80 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AF6D5F6F90, 16 bytes long.
 Data: <` _m&#175;           > 60 80 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AF6D5F7DF0, 16 bytes long.
 Data: <8 _m&#175;           > 38 80 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AF6D5F77B0, 16 bytes long.
 Data: <  _m&#175;           > 10 80 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AF6D5F7D00, 16 bytes long.
 Data: <&#232; _m&#175;           > E8 7F 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AF6D5F7E90, 16 bytes long.
 Data: <&#192; _m&#175;           > C0 7F 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AF6D5F7170, 16 bytes long.
 Data: <0&#247;^m&#175;           > 30 F7 5E 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AF6D5EF730, 40 bytes long.
 Data: <pq_m&#175;    &#134; o&#175;   > 70 71 5F 6D AF 01 00 00 10 86 0D 6F AF 01 00 00 
{276} normal block at 0x000001AF6D5F7B20, 16 bytes long.
 Data: <&#160; _m&#175;           > A0 7F 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AF6D5F7A30, 16 bytes long.
 Data: <x _m&#175;           > 78 7F 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AF6D5EEC60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x000001AF6D5F7760, 16 bytes long.
 Data: <P _m&#175;           > 50 7F 5F 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AF6D5F7F50, 992 bytes long.
 Data: <`w_m&#175;   `&#236;^m&#175;   > 60 77 5F 6D AF 01 00 00 60 EC 5E 6D AF 01 00 00 
{108} normal block at 0x000001AF6D5EEE40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x000001AF6D5F2060, 16 bytes long.
 Data: < &#248;^m&#175;           > 80 F8 5E 6D AF 01 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000001AF6D5EF880, 40 bytes long.
 Data: <` _m&#175;   @&#238;^m&#175;   > 60 20 5F 6D AF 01 00 00 40 EE 5E 6D AF 01 00 00 
{85} normal block at 0x000001AF6D5F18E0, 16 bytes long.
 Data: < &#234;&#195;V&#247;           > 80 EA C3 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001AF6D5F21A0, 16 bytes long.
 Data: <@&#233;&#195;V&#247;           > 40 E9 C3 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001AF6D5F2420, 16 bytes long.
 Data: <&#248;W&#192;V&#247;           > F8 57 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001AF6D5F1ED0, 16 bytes long.
 Data: <&#216;W&#192;V&#247;           > D8 57 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001AF6D5F1D90, 16 bytes long.
 Data: <P &#192;V&#247;           > 50 04 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001AF6D5F1FC0, 16 bytes long.
 Data: <0 &#192;V&#247;           > 30 04 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001AF6D5F1C00, 16 bytes long.
 Data: <&#224; &#192;V&#247;           > E0 02 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001AF6D5F1CF0, 16 bytes long.
 Data: <  &#192;V&#247;           > 10 04 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001AF6D5F19D0, 16 bytes long.
 Data: <p &#192;V&#247;           > 70 04 C0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001AF6D5F2100, 16 bytes long.
 Data: < &#192;&#190;V&#247;           > 18 C0 BE 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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