Task 38647856

Name test_731-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND9278_0
Workunit 31592577
Created 23 Oct 2026, 20:22:59 UTC
Sent 23 Oct 2026, 20:58:46 UTC
Report deadline 28 Oct 2026, 20:58:46 UTC
Received 24 Oct 2026, 5:31:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 1 hours 44 min 47 sec
CPU time 1 hours 27 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.45 MB
Peak swap size 2.19 GB
Peak disk usage 4.13 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:48:36 (10368): wrapper (7.9.26016): starting
21:48:36 (10368): 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
21:48:39 (10368): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:48:39 (10368): 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\3\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\3\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
23:30:37 (10368): C:/Windows/system32/cmd.exe exited; CPU time 5238.703125
23:30:37 (10368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 66573857 bytes.
Dumping objects ->
{3835251} normal block at 0x0000018199B54900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000018199B55540, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000018199B55070, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x0000018199B551C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000018199B54EB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x0000018199A3B440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000018197FD2260, 235 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) : {3835162} normal block at 0x0000018197FC6310, 8 bytes long.
 Data: <  &#133;     > 00 00 85 99 81 01 00 00 
{3834555} normal block at 0x0000018197FD2850, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000018197FC6770, 8 bytes long.
 Data: < !      > 80 21 04 98 81 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000018197FCFE40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018197FBA990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000018197FD1100, 16 bytes long.
 Data: <86&#253;&#151;            > 38 36 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018197FD1010, 16 bytes long.
 Data: < 6&#253;&#151;            > 10 36 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018197FCCF70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000018197FD12E0, 16 bytes long.
 Data: <&#232;5&#253;&#151;            > E8 35 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018197FD0F20, 16 bytes long.
 Data: <&#192;5&#253;&#151;            > C0 35 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018197FD18D0, 16 bytes long.
 Data: < 5&#253;&#151;            > 98 35 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018197FD1AB0, 16 bytes long.
 Data: <p5&#253;&#151;            > 70 35 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018197FCB150, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000018197FD0E80, 16 bytes long.
 Data: <8&#194;&#252;&#151;            > 38 C2 FC 97 81 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018197FCC5B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000018197FD1830, 16 bytes long.
 Data: < &#194;&#252;&#151;            > 10 C2 FC 97 81 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018197FD1060, 16 bytes long.
 Data: <&#232;&#193;&#252;&#151;            > E8 C1 FC 97 81 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018197FD13D0, 16 bytes long.
 Data: <&#192;&#193;&#252;&#151;            > C0 C1 FC 97 81 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018197FD1CE0, 16 bytes long.
 Data: < &#193;&#252;&#151;            > 98 C1 FC 97 81 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018197FD1B00, 16 bytes long.
 Data: <p&#193;&#252;&#151;            > 70 C1 FC 97 81 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018197FD1240, 16 bytes long.
 Data: <H&#193;&#252;&#151;            > 48 C1 FC 97 81 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018197FCC310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000018197FD1BF0, 16 bytes long.
 Data: < &#193;&#252;&#151;            > 20 C1 FC 97 81 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018197FCC120, 320 bytes long.
 Data: <&#240; &#253;&#151;     &#195;&#252;&#151;    > F0 1B FD 97 81 01 00 00 10 C3 FC 97 81 01 00 00 
{268} normal block at 0x0000018197FD1380, 16 bytes long.
 Data: <P5&#253;&#151;            > 50 35 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018197FD0DE0, 16 bytes long.
 Data: <(5&#253;&#151;            > 28 35 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018197FCD150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000018197FD17E0, 16 bytes long.
 Data: < 5&#253;&#151;            > 00 35 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018197FCCCD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000018197FD1150, 16 bytes long.
 Data: <H4&#253;&#151;            > 48 34 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018197FD1A60, 16 bytes long.
 Data: < 4&#253;&#151;            > 20 34 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018197FD0E30, 16 bytes long.
 Data: <&#248;3&#253;&#151;            > F8 33 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018197FD1470, 16 bytes long.
 Data: <&#208;3&#253;&#151;            > D0 33 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018197FD0FC0, 16 bytes long.
 Data: <&#168;3&#253;&#151;            > A8 33 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018197FD1BA0, 16 bytes long.
 Data: < 3&#253;&#151;            > 80 33 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018197FD1920, 16 bytes long.
 Data: <&#224;&#176;&#252;&#151;            > E0 B0 FC 97 81 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018197FCB0E0, 40 bytes long.
 Data: <  &#253;&#151;    @&#180;&#163;     > 20 19 FD 97 81 01 00 00 40 B4 A3 99 81 01 00 00 
{254} normal block at 0x0000018197FD1560, 16 bytes long.
 Data: <`3&#253;&#151;            > 60 33 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018197FD0D90, 16 bytes long.
 Data: <83&#253;&#151;            > 38 33 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000018197FCCB50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000018197FD10B0, 16 bytes long.
 Data: < 3&#253;&#151;            > 10 33 FD 97 81 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000018197FD3310, 992 bytes long.
 Data: <&#176; &#253;&#151;    P&#203;&#252;&#151;    > B0 10 FD 97 81 01 00 00 50 CB FC 97 81 01 00 00 
{86} normal block at 0x0000018197FCD1B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000018197FC67C0, 16 bytes long.
 Data: < &#183;&#252;&#151;            > 00 B7 FC 97 81 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000018197FCB700, 40 bytes long.
 Data: <&#192;g&#252;&#151;    &#176;&#209;&#252;&#151;    > C0 67 FC 97 81 01 00 00 B0 D1 FC 97 81 01 00 00 
{63} normal block at 0x0000018197FC69F0, 16 bytes long.
 Data: < &#234;0&#151;&#246;           > 80 EA 30 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018197FC7170, 16 bytes long.
 Data: <@&#233;0&#151;&#246;           > 40 E9 30 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018197FC69A0, 16 bytes long.
 Data: <&#248;W-&#151;&#246;           > F8 57 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018197FC7120, 16 bytes long.
 Data: <&#216;W-&#151;&#246;           > D8 57 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018197FC6EA0, 16 bytes long.
 Data: <P -&#151;&#246;           > 50 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018197FC65E0, 16 bytes long.
 Data: <0 -&#151;&#246;           > 30 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018197FC6590, 16 bytes long.
 Data: <&#224; -&#151;&#246;           > E0 02 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018197FC6E00, 16 bytes long.
 Data: <  -&#151;&#246;           > 10 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000018197FC6CC0, 16 bytes long.
 Data: <p -&#151;&#246;           > 70 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000018197FC6D60, 16 bytes long.
 Data: < &#192;+&#151;&#246;           > 18 C0 2B 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra