Task 38670430

Name test_735-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND2750_0
Workunit 31612681
Created 25 Oct 2026, 17:31:27 UTC
Sent 25 Oct 2026, 17:31:31 UTC
Report deadline 30 Oct 2026, 17:31:31 UTC
Received 25 Oct 2026, 18:39:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652945
Run time 23 min 28 sec
CPU time 21 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 17,844.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 748.03 MB
Peak swap size 9.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:16:00 (42496): wrapper (7.9.26016): starting
19:16:00 (42496): 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
19:16:02 (42496): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:16:02 (42496): 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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:38:38 (42496): C:/Windows/system32/cmd.exe exited; CPU time 1311.187500
19:38:38 (42496): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 28011821 bytes.
Dumping objects ->
{3835496} normal block at 0x000001FDCFD4B930, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835485} normal block at 0x000001FDCFD4B8C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835474} normal block at 0x000001FDCFD4BB60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835463} normal block at 0x000001FDCFD4C180, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x000001FDCFD4BAF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835421} normal block at 0x000001FDD1A91250, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835408} normal block at 0x000001FDCFD27510, 8 bytes long.
 Data: <  &#176;&#207;&#253;   > 00 00 B0 CF FD 01 00 00 
{3833971} normal block at 0x000001FDCFD27560, 8 bytes long.
 Data: <  &#175;&#209;&#253;   > 20 00 AF D1 FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001FDCFD1CE50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001FDCFD16AC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001FDCFD21160, 16 bytes long.
 Data: < &#184;&#214;&#207;&#253;           > 88 B8 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001FDCFD21110, 16 bytes long.
 Data: <`&#184;&#214;&#207;&#253;           > 60 B8 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001FDCFD6ACC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001FDCFD217A0, 16 bytes long.
 Data: <8&#184;&#214;&#207;&#253;           > 38 B8 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FDCFD210C0, 16 bytes long.
 Data: < &#184;&#214;&#207;&#253;           > 10 B8 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FDCFD21750, 16 bytes long.
 Data: <&#232;&#183;&#214;&#207;&#253;           > E8 B7 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FDCFD216B0, 16 bytes long.
 Data: <&#192;&#183;&#214;&#207;&#253;           > C0 B7 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FDCFD23000, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001FDCFD21FC0, 16 bytes long.
 Data: < k&#210;&#207;&#253;           > 98 6B D2 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FDCFD6AE40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001FDCFD22010, 16 bytes long.
 Data: <pk&#210;&#207;&#253;           > 70 6B D2 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FDCFD21200, 16 bytes long.
 Data: <Hk&#210;&#207;&#253;           > 48 6B D2 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FDCFD21E80, 16 bytes long.
 Data: < k&#210;&#207;&#253;           > 20 6B D2 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FDCFD21E30, 16 bytes long.
 Data: <&#248;j&#210;&#207;&#253;           > F8 6A D2 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FDCFD27BA0, 16 bytes long.
 Data: <&#208;j&#210;&#207;&#253;           > D0 6A D2 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FDCFD27C40, 16 bytes long.
 Data: <&#168;j&#210;&#207;&#253;           > A8 6A D2 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FDCFD6A600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001FDCFD27AB0, 16 bytes long.
 Data: < j&#210;&#207;&#253;           > 80 6A D2 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FDCFD26A80, 320 bytes long.
 Data: <&#176;z&#210;&#207;&#253;    &#166;&#214;&#207;&#253;   > B0 7A D2 CF FD 01 00 00 00 A6 D6 CF FD 01 00 00 
{281} normal block at 0x000001FDCFD27B50, 16 bytes long.
 Data: <&#160;&#183;&#214;&#207;&#253;           > A0 B7 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FDCFD27A60, 16 bytes long.
 Data: <x&#183;&#214;&#207;&#253;           > 78 B7 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FDCFD6A900, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001FDCFD27970, 16 bytes long.
 Data: <P&#183;&#214;&#207;&#253;           > 50 B7 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FDCFD6AAE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001FDCFD27920, 16 bytes long.
 Data: < &#182;&#214;&#207;&#253;           > 98 B6 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FDCFD279C0, 16 bytes long.
 Data: <p&#182;&#214;&#207;&#253;           > 70 B6 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FDCFD278D0, 16 bytes long.
 Data: <H&#182;&#214;&#207;&#253;           > 48 B6 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FDCFD277E0, 16 bytes long.
 Data: < &#182;&#214;&#207;&#253;           > 20 B6 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FDCFD27790, 16 bytes long.
 Data: <&#248;&#181;&#214;&#207;&#253;           > F8 B5 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FDCFD276F0, 16 bytes long.
 Data: <&#208;&#181;&#214;&#207;&#253;           > D0 B5 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FDCFD276A0, 16 bytes long.
 Data: <&#176;.&#210;&#207;&#253;           > B0 2E D2 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FDCFD22EB0, 40 bytes long.
 Data: <&#160;v&#210;&#207;&#253;   P &#169;&#209;&#253;   > A0 76 D2 CF FD 01 00 00 50 12 A9 D1 FD 01 00 00 
{267} normal block at 0x000001FDCFD27650, 16 bytes long.
 Data: <&#176;&#181;&#214;&#207;&#253;           > B0 B5 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FDCFD27B00, 16 bytes long.
 Data: < &#181;&#214;&#207;&#253;           > 88 B5 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FDCFD6A5A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001FDCFD27740, 16 bytes long.
 Data: <`&#181;&#214;&#207;&#253;           > 60 B5 D6 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FDCFD6B560, 992 bytes long.
 Data: <@w&#210;&#207;&#253;   &#160;&#165;&#214;&#207;&#253;   > 40 77 D2 CF FD 01 00 00 A0 A5 D6 CF FD 01 00 00 
{99} normal block at 0x000001FDCFD1FD80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001FDCFD21980, 16 bytes long.
 Data: < /&#210;&#207;&#253;           > 90 2F D2 CF FD 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001FDCFD22F90, 40 bytes long.
 Data: <  &#210;&#207;&#253;    &#253;&#209;&#207;&#253;   > 80 19 D2 CF FD 01 00 00 80 FD D1 CF FD 01 00 00 
{76} normal block at 0x000001FDCFD212A0, 16 bytes long.
 Data: < &#234;&#245;&#179;&#247;           > 80 EA F5 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001FDCFD21AC0, 16 bytes long.
 Data: <@&#233;&#245;&#179;&#247;           > 40 E9 F5 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001FDCFD215C0, 16 bytes long.
 Data: <&#248;W&#242;&#179;&#247;           > F8 57 F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FDCFD21C50, 16 bytes long.
 Data: <&#216;W&#242;&#179;&#247;           > D8 57 F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FDCFD21570, 16 bytes long.
 Data: <P &#242;&#179;&#247;           > 50 04 F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FDCFD21DE0, 16 bytes long.
 Data: <0 &#242;&#179;&#247;           > 30 04 F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FDCFD21520, 16 bytes long.
 Data: <&#224; &#242;&#179;&#247;           > E0 02 F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FDCFD21B10, 16 bytes long.
 Data: <  &#242;&#179;&#247;           > 10 04 F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FDCFD21D90, 16 bytes long.
 Data: <p &#242;&#179;&#247;           > 70 04 F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FDCFD21A70, 16 bytes long.
 Data: < &#192;&#240;&#179;&#247;           > 18 C0 F0 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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