Task 38683667

Name test_531-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND2848_0
Workunit 31625218
Created 27 Oct 2026, 12:46:28 UTC
Sent 27 Oct 2026, 12:46:34 UTC
Report deadline 1 Nov 2026, 12:46:34 UTC
Received 27 Oct 2026, 13:22:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630577
Run time 34 min 36 sec
CPU time 31 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,410.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.87 MB
Peak swap size 6.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:48:27 (21376): wrapper (7.9.26016): starting
13:48:27 (21376): 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
13:48:28 (21376): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:48:28 (21376): 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:\BoincData\slots\2\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:\BoincData\slots\2\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
14:21:26 (21376): C:/Windows/system32/cmd.exe exited; CPU time 1906.906250
14:21:26 (21376): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 27853715 bytes.
Dumping objects ->
{3835268} normal block at 0x000001C625E00920, 48 bytes long.
 Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835257} normal block at 0x000001C625F45A10, 32 bytes long.
 Data: <HOME=D:\BoincDat> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835246} normal block at 0x000001C625F45BF0, 32 bytes long.
 Data: <TMP=D:\BoincData> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 61 
{3835235} normal block at 0x000001C625F45830, 32 bytes long.
 Data: <TEMP=D:\BoincDat> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835224} normal block at 0x000001C625F45D70, 32 bytes long.
 Data: <TMPDIR=D:\BoincD> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 44 
{3835193} normal block at 0x000001C625E01100, 48 bytes long.
 Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835182} normal block at 0x000001C625F0DB20, 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) : {3835179} normal block at 0x000001C624306DE0, 8 bytes long.
 Data: <  &#193;%&#198;   > 00 00 C1 25 C6 01 00 00 
{3834558} normal block at 0x000001C625F0D9C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001C624306F20, 8 bytes long.
 Data: <`69$&#198;   > 60 36 39 24 C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001C624311260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C6242F5D40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001C624312AC0, 16 bytes long.
 Data: < 81$&#198;           > 98 38 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C624312480, 16 bytes long.
 Data: <p81$&#198;           > 70 38 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C62430D3F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001C6243126B0, 16 bytes long.
 Data: <H81$&#198;           > 48 38 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C6243127F0, 16 bytes long.
 Data: < 81$&#198;           > 20 38 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C624312CA0, 16 bytes long.
 Data: <&#248;71$&#198;           > F8 37 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C6243124D0, 16 bytes long.
 Data: <&#208;71$&#198;           > D0 37 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C62430B7F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001C624312DE0, 16 bytes long.
 Data: <X&#181;/$&#198;           > 58 B5 2F 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C62430DAB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001C6243121B0, 16 bytes long.
 Data: <0&#181;/$&#198;           > 30 B5 2F 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C624312E80, 16 bytes long.
 Data: < &#181;/$&#198;           > 08 B5 2F 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C624312C50, 16 bytes long.
 Data: <&#224;&#180;/$&#198;           > E0 B4 2F 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C624312ED0, 16 bytes long.
 Data: <&#184;&#180;/$&#198;           > B8 B4 2F 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C624312610, 16 bytes long.
 Data: < &#180;/$&#198;           > 90 B4 2F 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C624312700, 16 bytes long.
 Data: <h&#180;/$&#198;           > 68 B4 2F 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C62430D570, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001C624312E30, 16 bytes long.
 Data: <@&#180;/$&#198;           > 40 B4 2F 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C6242FB440, 320 bytes long.
 Data: <0.1$&#198;   p&#213;0$&#198;   > 30 2E 31 24 C6 01 00 00 70 D5 30 24 C6 01 00 00 
{271} normal block at 0x000001C624312C00, 16 bytes long.
 Data: <&#176;71$&#198;           > B0 37 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C624312D40, 16 bytes long.
 Data: < 71$&#198;           > 88 37 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C62430D150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001C624313100, 16 bytes long.
 Data: <`71$&#198;           > 60 37 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C62430DA50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001C624312CF0, 16 bytes long.
 Data: <&#168;61$&#198;           > A8 36 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C6243130B0, 16 bytes long.
 Data: < 61$&#198;           > 80 36 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C624312930, 16 bytes long.
 Data: <X61$&#198;           > 58 36 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C624312B10, 16 bytes long.
 Data: <061$&#198;           > 30 36 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C624312A70, 16 bytes long.
 Data: < 61$&#198;           > 08 36 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C624312B60, 16 bytes long.
 Data: <&#224;51$&#198;           > E0 35 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C6243125C0, 16 bytes long.
 Data: <&#176;&#178;0$&#198;           > B0 B2 30 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C62430B2B0, 40 bytes long.
 Data: <&#192;%1$&#198;     &#224;%&#198;   > C0 25 31 24 C6 01 00 00 00 11 E0 25 C6 01 00 00 
{257} normal block at 0x000001C6243128E0, 16 bytes long.
 Data: <&#192;51$&#198;           > C0 35 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C624312A20, 16 bytes long.
 Data: < 51$&#198;           > 98 35 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C62430D5D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001C624313060, 16 bytes long.
 Data: <p51$&#198;           > 70 35 31 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C624313570, 992 bytes long.
 Data: <`01$&#198;   &#208;&#213;0$&#198;   > 60 30 31 24 C6 01 00 00 D0 D5 30 24 C6 01 00 00 
{89} normal block at 0x000001C62430D9F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001C624306D90, 16 bytes long.
 Data: < &#180;0$&#198;           > 00 B4 30 24 C6 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001C62430B400, 40 bytes long.
 Data: < m0$&#198;   &#240;&#217;0$&#198;   > 90 6D 30 24 C6 01 00 00 F0 D9 30 24 C6 01 00 00 
{66} normal block at 0x000001C624306ED0, 16 bytes long.
 Data: < &#234;x&#235;&#246;           > 80 EA 78 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C6243071A0, 16 bytes long.
 Data: <@&#233;x&#235;&#246;           > 40 E9 78 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C624307290, 16 bytes long.
 Data: <&#248;Wu&#235;&#246;           > F8 57 75 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C624306C50, 16 bytes long.
 Data: <&#216;Wu&#235;&#246;           > D8 57 75 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C624306A70, 16 bytes long.
 Data: <P u&#235;&#246;           > 50 04 75 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C624306C00, 16 bytes long.
 Data: <0 u&#235;&#246;           > 30 04 75 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C624306A20, 16 bytes long.
 Data: <&#224; u&#235;&#246;           > E0 02 75 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C624306E80, 16 bytes long.
 Data: <  u&#235;&#246;           > 10 04 75 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C6243070B0, 16 bytes long.
 Data: <p u&#235;&#246;           > 70 04 75 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C624306890, 16 bytes long.
 Data: < &#192;s&#235;&#246;           > 18 C0 73 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra