Task 38674590

Name test_45-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND7240_0
Workunit 31616621
Created 26 Oct 2026, 5:45:17 UTC
Sent 26 Oct 2026, 5:45:21 UTC
Report deadline 31 Oct 2026, 5:45:21 UTC
Received 26 Oct 2026, 8:04:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549940
Run time 48 min 20 sec
CPU time 46 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,073.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.58 MB
Peak swap size 5.26 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:17:52 (6852): wrapper (7.9.26016): starting
00:17:52 (6852): 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
00:17:54 (6852): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:17:54 (6852): 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 'E:\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 'E:\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
01:04:11 (6852): C:/Windows/system32/cmd.exe exited; CPU time 2790.031250
01:04:11 (6852): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 32280323 bytes.
Dumping objects ->
{3835223} normal block at 0x00000294C7F314D0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000294C7F31380, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x00000294C7F315B0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x00000294C7F313F0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x00000294C7F31310, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x00000294C9BC2410, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835137} normal block at 0x00000294C9ADE010, 160 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) : {3835134} normal block at 0x00000294C7F26810, 8 bytes long.
 Data: <   &#201;&#148;   > 00 00 98 C9 94 02 00 00 
{3834539} normal block at 0x00000294C9ADE1D0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000294C7F26A90, 8 bytes long.
 Data: <&#208;&#189;&#189;&#201;&#148;   > D0 BD BD C9 94 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000294C7F2FFE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000294C7F15DB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000294C7F32320, 16 bytes long.
 Data: <x;&#243;&#199;&#148;           > 78 3B F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000294C7F32550, 16 bytes long.
 Data: <P;&#243;&#199;&#148;           > 50 3B F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000294C7F2D7E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000294C7F322D0, 16 bytes long.
 Data: <(;&#243;&#199;&#148;           > 28 3B F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000294C7F32000, 16 bytes long.
 Data: < ;&#243;&#199;&#148;           > 00 3B F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000294C7F321E0, 16 bytes long.
 Data: <&#216;:&#243;&#199;&#148;           > D8 3A F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000294C7F32190, 16 bytes long.
 Data: <&#176;:&#243;&#199;&#148;           > B0 3A F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000294C7F31070, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000294C7F31BA0, 16 bytes long.
 Data: <H]&#241;&#199;&#148;           > 48 5D F1 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000294C7F2D6C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000294C7F31FB0, 16 bytes long.
 Data: < ]&#241;&#199;&#148;           > 20 5D F1 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000294C7F31B50, 16 bytes long.
 Data: <&#248;\&#241;&#199;&#148;           > F8 5C F1 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000294C7F31B00, 16 bytes long.
 Data: <&#208;\&#241;&#199;&#148;           > D0 5C F1 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000294C7F31F60, 16 bytes long.
 Data: <&#168;\&#241;&#199;&#148;           > A8 5C F1 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000294C7F31880, 16 bytes long.
 Data: < \&#241;&#199;&#148;           > 80 5C F1 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000294C7F31F10, 16 bytes long.
 Data: <X\&#241;&#199;&#148;           > 58 5C F1 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000294C7F2D8A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000294C7F31EC0, 16 bytes long.
 Data: <0\&#241;&#199;&#148;           > 30 5C F1 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000294C7F15C30, 320 bytes long.
 Data: <&#192; &#243;&#199;&#148;   &#160;&#216;&#242;&#199;&#148;   > C0 1E F3 C7 94 02 00 00 A0 D8 F2 C7 94 02 00 00 
{272} normal block at 0x00000294C7F31DD0, 16 bytes long.
 Data: < :&#243;&#199;&#148;           > 90 3A F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000294C7F31A60, 16 bytes long.
 Data: <h:&#243;&#199;&#148;           > 68 3A F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000294C7F2D420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000294C7F319C0, 16 bytes long.
 Data: <@:&#243;&#199;&#148;           > 40 3A F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000294C7F2D180, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000294C7F32500, 16 bytes long.
 Data: < 9&#243;&#199;&#148;           > 88 39 F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000294C7F31D80, 16 bytes long.
 Data: <`9&#243;&#199;&#148;           > 60 39 F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000294C7F32690, 16 bytes long.
 Data: <89&#243;&#199;&#148;           > 38 39 F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000294C7F325F0, 16 bytes long.
 Data: < 9&#243;&#199;&#148;           > 10 39 F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000294C7F327D0, 16 bytes long.
 Data: <&#232;8&#243;&#199;&#148;           > E8 38 F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000294C7F31D30, 16 bytes long.
 Data: <&#192;8&#243;&#199;&#148;           > C0 38 F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000294C7F323C0, 16 bytes long.
 Data: <  &#243;&#199;&#148;           > 90 16 F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000294C7F31690, 40 bytes long.
 Data: <&#192;#&#243;&#199;&#148;    $&#188;&#201;&#148;   > C0 23 F3 C7 94 02 00 00 10 24 BC C9 94 02 00 00 
{258} normal block at 0x00000294C7F32230, 16 bytes long.
 Data: <&#160;8&#243;&#199;&#148;           > A0 38 F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000294C7F31C40, 16 bytes long.
 Data: <x8&#243;&#199;&#148;           > 78 38 F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000294C7F2CB20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000294C7F32280, 16 bytes long.
 Data: <P8&#243;&#199;&#148;           > 50 38 F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000294C7F33850, 992 bytes long.
 Data: < "&#243;&#199;&#148;    &#203;&#242;&#199;&#148;   > 80 22 F3 C7 94 02 00 00 20 CB F2 C7 94 02 00 00 
{90} normal block at 0x00000294C7F2CDC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000294C7F26770, 16 bytes long.
 Data: <  &#243;&#199;&#148;           > 00 17 F3 C7 94 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000294C7F31700, 40 bytes long.
 Data: <pg&#242;&#199;&#148;   &#192;&#205;&#242;&#199;&#148;   > 70 67 F2 C7 94 02 00 00 C0 CD F2 C7 94 02 00 00 
{67} normal block at 0x00000294C7F26D10, 16 bytes long.
 Data: < &#234; P&#246;           > 80 EA 8D 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000294C7F269F0, 16 bytes long.
 Data: <@&#233; P&#246;           > 40 E9 8D 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000294C7F26F90, 16 bytes long.
 Data: <&#248;W&#138;P&#246;           > F8 57 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000294C7F267C0, 16 bytes long.
 Data: <&#216;W&#138;P&#246;           > D8 57 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000294C7F26FE0, 16 bytes long.
 Data: <P &#138;P&#246;           > 50 04 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000294C7F26DB0, 16 bytes long.
 Data: <0 &#138;P&#246;           > 30 04 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000294C7F27080, 16 bytes long.
 Data: <&#224; &#138;P&#246;           > E0 02 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000294C7F26900, 16 bytes long.
 Data: <  &#138;P&#246;           > 10 04 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000294C7F26E50, 16 bytes long.
 Data: <p &#138;P&#246;           > 70 04 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000294C7F265E0, 16 bytes long.
 Data: < &#192; P&#246;           > 18 C0 88 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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