Task 38695252

Name test_345-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND9543_0
Workunit 31635962
Created 31 Oct 2026, 8:23:25 UTC
Sent 31 Oct 2026, 8:23:26 UTC
Report deadline 5 Nov 2026, 8:23:26 UTC
Received 31 Oct 2026, 9:39:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638757
Run time 1 hours 15 min 24 sec
CPU time 1 hours 13 min 16 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,117.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.24 MB
Peak swap size 11.38 GB
Peak disk usage 3.32 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:25:12 (26580): wrapper (7.9.26016): starting
04:25:12 (26580): 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
04:25:14 (26580): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:25:14 (26580): 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\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 'C:\ProgramData\BOINC\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
05:39:27 (26580): C:/Windows/system32/cmd.exe exited; CPU time 4396.562500
05:39:27 (26580): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 89210619 bytes.
Dumping objects ->
{3835275} normal block at 0x0000021FEE284A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x0000021FEE284840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x0000021FEE2847D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x0000021FEE284A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x0000021FEE284B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x0000021FF0015400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x0000021FF002E520, 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) : {3835186} normal block at 0x0000021FEE280B90, 8 bytes long.
 Data: <  #&#238;    > 00 00 23 EE 1F 02 00 00 
{3834564} normal block at 0x0000021FF002E940, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000021FEE280D70, 8 bytes long.
 Data: <`@(&#238;    > 60 40 28 EE 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021FEE276750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021FEE277580, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000021FEE2855D0, 16 bytes long.
 Data: <&#232;e(&#238;            > E8 65 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021FEE2856C0, 16 bytes long.
 Data: <&#192;e(&#238;            > C0 65 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021FEE2801E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000021FEE285530, 16 bytes long.
 Data: < e(&#238;            > 98 65 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021FEE286250, 16 bytes long.
 Data: <pe(&#238;            > 70 65 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021FEE285EE0, 16 bytes long.
 Data: <He(&#238;            > 48 65 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021FEE286070, 16 bytes long.
 Data: < e(&#238;            > 20 65 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021FEE284DF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000021FEE285670, 16 bytes long.
 Data: <&#232;&#184;&&#238;            > E8 B8 26 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021FEE2803C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000021FEE2861B0, 16 bytes long.
 Data: <&#192;&#184;&&#238;            > C0 B8 26 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021FEE2859E0, 16 bytes long.
 Data: < &#184;&&#238;            > 98 B8 26 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021FEE286200, 16 bytes long.
 Data: <p&#184;&&#238;            > 70 B8 26 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021FEE2853F0, 16 bytes long.
 Data: <H&#184;&&#238;            > 48 B8 26 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021FEE2858A0, 16 bytes long.
 Data: < &#184;&&#238;            > 20 B8 26 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021FEE2858F0, 16 bytes long.
 Data: <&#248;&#183;&&#238;            > F8 B7 26 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021FEE27FDC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000021FEE2857B0, 16 bytes long.
 Data: <&#208;&#183;&&#238;            > D0 B7 26 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021FEE26B7D0, 320 bytes long.
 Data: <&#176;W(&#238;    &#192;&#253;'&#238;    > B0 57 28 EE 1F 02 00 00 C0 FD 27 EE 1F 02 00 00 
{275} normal block at 0x0000021FEE285DA0, 16 bytes long.
 Data: < e(&#238;            > 00 65 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021FEE286020, 16 bytes long.
 Data: <&#216;d(&#238;            > D8 64 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021FEE27F880, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000021FEE286160, 16 bytes long.
 Data: <&#176;d(&#238;            > B0 64 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021FEE27FBE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000021FEE285D00, 16 bytes long.
 Data: <&#248;c(&#238;            > F8 63 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021FEE285CB0, 16 bytes long.
 Data: <&#208;c(&#238;            > D0 63 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021FEE2854E0, 16 bytes long.
 Data: <&#168;c(&#238;            > A8 63 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021FEE285440, 16 bytes long.
 Data: < c(&#238;            > 80 63 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021FEE285490, 16 bytes long.
 Data: <Xc(&#238;            > 58 63 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021FEE285B20, 16 bytes long.
 Data: <0c(&#238;            > 30 63 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021FEE285AD0, 16 bytes long.
 Data: <&#176;H(&#238;            > B0 48 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021FEE2848B0, 40 bytes long.
 Data: <&#208;Z(&#238;     T &#240;    > D0 5A 28 EE 1F 02 00 00 00 54 01 F0 1F 02 00 00 
{261} normal block at 0x0000021FEE285FD0, 16 bytes long.
 Data: < c(&#238;            > 10 63 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021FEE285D50, 16 bytes long.
 Data: <&#232;b(&#238;            > E8 62 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021FEE27FA00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000021FEE285C60, 16 bytes long.
 Data: <&#192;b(&#238;            > C0 62 28 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021FEE2862C0, 992 bytes long.
 Data: <`\(&#238;     &#250;'&#238;    > 60 5C 28 EE 1F 02 00 00 00 FA 27 EE 1F 02 00 00 
{93} normal block at 0x0000021FEE280120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000021FEE280A50, 16 bytes long.
 Data: < &#229;&&#238;            > 10 E5 26 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021FEE26E510, 40 bytes long.
 Data: <P (&#238;      (&#238;    > 50 0A 28 EE 1F 02 00 00 20 01 28 EE 1F 02 00 00 
{70} normal block at 0x0000021FEE280AA0, 16 bytes long.
 Data: < &#234;;&#213;&#246;           > 80 EA 3B D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021FEE280E60, 16 bytes long.
 Data: <@&#233;;&#213;&#246;           > 40 E9 3B D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021FEE280910, 16 bytes long.
 Data: <&#248;W8&#213;&#246;           > F8 57 38 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021FEE2808C0, 16 bytes long.
 Data: <&#216;W8&#213;&#246;           > D8 57 38 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021FEE2809B0, 16 bytes long.
 Data: <P 8&#213;&#246;           > 50 04 38 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021FEE2816D0, 16 bytes long.
 Data: <0 8&#213;&#246;           > 30 04 38 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021FEE281450, 16 bytes long.
 Data: <&#224; 8&#213;&#246;           > E0 02 38 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021FEE280A00, 16 bytes long.
 Data: <  8&#213;&#246;           > 10 04 38 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021FEE281360, 16 bytes long.
 Data: <p 8&#213;&#246;           > 70 04 38 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021FEE280DC0, 16 bytes long.
 Data: < &#192;6&#213;&#246;           > 18 C0 36 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra