Task 38673322

Name test_257-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND3669_1
Workunit 31614717
Created 26 Oct 2026, 2:04:32 UTC
Sent 26 Oct 2026, 2:04:37 UTC
Report deadline 31 Oct 2026, 2:04:37 UTC
Received 26 Oct 2026, 3:03:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614415
Run time 57 min 32 sec
CPU time 55 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,990.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.33 MB
Peak swap size 9.91 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
03:06:22 (9888): wrapper (7.9.26016): starting
03:06:22 (9888): 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
03:06:23 (9888): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:06:23 (9888): 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\6\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\6\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
04:03:23 (9888): C:/Windows/system32/cmd.exe exited; CPU time 3312.265625
04:03:23 (9888): 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: 58420313 bytes.
Dumping objects ->
{3835501} normal block at 0x000001FE28ADF180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x000001FE28ADEFC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x000001FE28ADE690, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835468} normal block at 0x000001FE28ADEB60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x000001FE28ADF0A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835426} normal block at 0x000001FE28ADDAD0, 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) : {3835413} normal block at 0x000001FE28AB07E0, 8 bytes long.
 Data: <  &#247;(&#254;   > 00 00 F7 28 FE 01 00 00 
{3833989} normal block at 0x000001FE28AB0290, 8 bytes long.
 Data: <&#176;  *&#254;   > B0 90 81 2A FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001FE28AADCD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001FE28AA6640, 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 0x000001FE28ABA1B0, 16 bytes long.
 Data: < &#178;&#171;(&#254;           > 88 B2 AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001FE28ABA840, 16 bytes long.
 Data: <`&#178;&#171;(&#254;           > 60 B2 AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001FE28AB3F00, 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 0x000001FE28ABA160, 16 bytes long.
 Data: <8&#178;&#171;(&#254;           > 38 B2 AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001FE28AB9E40, 16 bytes long.
 Data: < &#178;&#171;(&#254;           > 10 B2 AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001FE28ABACF0, 16 bytes long.
 Data: <&#232;&#177;&#171;(&#254;           > E8 B1 AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001FE28ABAD40, 16 bytes long.
 Data: <&#192;&#177;&#171;(&#254;           > C0 B1 AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001FE28AB51A0, 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 0x000001FE28ABA7A0, 16 bytes long.
 Data: <HJ&#170;(&#254;           > 48 4A AA 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001FE28AB43E0, 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 0x000001FE28ABA0C0, 16 bytes long.
 Data: < J&#170;(&#254;           > 20 4A AA 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FE28ABA070, 16 bytes long.
 Data: <&#248;I&#170;(&#254;           > F8 49 AA 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FE28AB9F30, 16 bytes long.
 Data: <&#208;I&#170;(&#254;           > D0 49 AA 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FE28ABAC50, 16 bytes long.
 Data: <&#168;I&#170;(&#254;           > A8 49 AA 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FE28ABAAC0, 16 bytes long.
 Data: < I&#170;(&#254;           > 80 49 AA 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FE28ABA750, 16 bytes long.
 Data: <XI&#170;(&#254;           > 58 49 AA 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FE28AB4080, 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 0x000001FE28ABA980, 16 bytes long.
 Data: <0I&#170;(&#254;           > 30 49 AA 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FE28AA4930, 320 bytes long.
 Data: < &#169;&#171;(&#254;    @&#171;(&#254;   > 80 A9 AB 28 FE 01 00 00 80 40 AB 28 FE 01 00 00 
{290} normal block at 0x000001FE28ABAC00, 16 bytes long.
 Data: <&#160;&#177;&#171;(&#254;           > A0 B1 AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FE28ABAA20, 16 bytes long.
 Data: <x&#177;&#171;(&#254;           > 78 B1 AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FE28AB4200, 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 0x000001FE28ABA020, 16 bytes long.
 Data: <P&#177;&#171;(&#254;           > 50 B1 AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FE28AB4AA0, 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 0x000001FE28ABABB0, 16 bytes long.
 Data: < &#176;&#171;(&#254;           > 98 B0 AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FE28ABACA0, 16 bytes long.
 Data: <p&#176;&#171;(&#254;           > 70 B0 AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FE28ABA110, 16 bytes long.
 Data: <H&#176;&#171;(&#254;           > 48 B0 AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FE28ABA700, 16 bytes long.
 Data: < &#176;&#171;(&#254;           > 20 B0 AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FE28ABAB60, 16 bytes long.
 Data: <&#248;&#175;&#171;(&#254;           > F8 AF AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FE28ABA480, 16 bytes long.
 Data: <&#208;&#175;&#171;(&#254;           > D0 AF AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FE28ABA660, 16 bytes long.
 Data: <`S&#171;(&#254;           > 60 53 AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FE28AB5360, 40 bytes long.
 Data: <`&#166;&#171;(&#254;   &#208;&#218;&#173;(&#254;   > 60 A6 AB 28 FE 01 00 00 D0 DA AD 28 FE 01 00 00 
{276} normal block at 0x000001FE28AB9FD0, 16 bytes long.
 Data: <&#176;&#175;&#171;(&#254;           > B0 AF AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FE28ABA3E0, 16 bytes long.
 Data: < &#175;&#171;(&#254;           > 88 AF AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FE28AB3EA0, 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 0x000001FE28ABA390, 16 bytes long.
 Data: <`&#175;&#171;(&#254;           > 60 AF AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FE28ABAF60, 992 bytes long.
 Data: < &#163;&#171;(&#254;   &#160;>&#171;(&#254;   > 90 A3 AB 28 FE 01 00 00 A0 3E AB 28 FE 01 00 00 
{108} normal block at 0x000001FE28AB4800, 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 0x000001FE28AB0240, 16 bytes long.
 Data: <@M&#171;(&#254;           > 40 4D AB 28 FE 01 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000001FE28AB4D40, 40 bytes long.
 Data: <@ &#171;(&#254;    H&#171;(&#254;   > 40 02 AB 28 FE 01 00 00 00 48 AB 28 FE 01 00 00 
{85} normal block at 0x000001FE28AB00B0, 16 bytes long.
 Data: < &#234; F&#246;           > 80 EA 0D 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001FE28AB0650, 16 bytes long.
 Data: <@&#233; F&#246;           > 40 E9 0D 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001FE28AB0330, 16 bytes long.
 Data: <&#248;W F&#246;           > F8 57 0A 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001FE28AB0920, 16 bytes long.
 Data: <&#216;W F&#246;           > D8 57 0A 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001FE28AB06F0, 16 bytes long.
 Data: <P  F&#246;           > 50 04 0A 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001FE28AB02E0, 16 bytes long.
 Data: <0  F&#246;           > 30 04 0A 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001FE28AB0010, 16 bytes long.
 Data: <&#224;  F&#246;           > E0 02 0A 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001FE28AB0510, 16 bytes long.
 Data: <   F&#246;           > 10 04 0A 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001FE28AB04C0, 16 bytes long.
 Data: <p  F&#246;           > 70 04 0A 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001FE28AB0100, 16 bytes long.
 Data: < &#192; F&#246;           > 18 C0 08 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra