Task 38683015

Name test_222-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND9974_0
Workunit 31624600
Created 27 Oct 2026, 10:04:41 UTC
Sent 27 Oct 2026, 10:04:46 UTC
Report deadline 1 Nov 2026, 10:04:46 UTC
Received 27 Oct 2026, 11:57:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654638
Run time 50 min 45 sec
CPU time 46 min 27 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,725.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.71 MB
Peak swap size 5.43 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:06:51 (32064): wrapper (7.9.26016): starting
12:06:51 (32064): 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
12:06:54 (32064): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:06:54 (32064): 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
12:55:56 (32064): C:/Windows/system32/cmd.exe exited; CPU time 2787.343750
12:55:56 (32064): 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: 70169795 bytes.
Dumping objects ->
{3835437} normal block at 0x0000028A28F0AE80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835426} normal block at 0x0000028A28F0B270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x0000028A28F0AF60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835404} normal block at 0x0000028A28EE59D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835393} normal block at 0x0000028A28EE5500, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835362} normal block at 0x0000028A2ABC8FF0, 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) : {3835349} normal block at 0x0000028A28EDDCF0, 8 bytes long.
 Data: <  O)&#138;   > 00 00 4F 29 8A 02 00 00 
{3833967} normal block at 0x0000028A28EDD890, 8 bytes long.
 Data: <&#240;P&#197;*&#138;   > F0 50 C5 2A 8A 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000028A28EE2440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000028A28ED6E70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000028A28EE6130, 16 bytes long.
 Data: <8r&#238;(&#138;           > 38 72 EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000028A28EE5F50, 16 bytes long.
 Data: < r&#238;(&#138;           > 10 72 EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028A28EDFFD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000028A28EE6D60, 16 bytes long.
 Data: <&#232;q&#238;(&#138;           > E8 71 EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028A28EE6A40, 16 bytes long.
 Data: <&#192;q&#238;(&#138;           > C0 71 EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028A28EE64A0, 16 bytes long.
 Data: < q&#238;(&#138;           > 98 71 EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028A28EE6180, 16 bytes long.
 Data: <pq&#238;(&#138;           > 70 71 EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028A28EE5810, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000028A28EE5FA0, 16 bytes long.
 Data: <X&#250;&#236;(&#138;           > 58 FA EC 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028A28EE0450, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000028A28EE62C0, 16 bytes long.
 Data: <0&#250;&#236;(&#138;           > 30 FA EC 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028A28EE6D10, 16 bytes long.
 Data: < &#250;&#236;(&#138;           > 08 FA EC 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028A28EE6CC0, 16 bytes long.
 Data: <&#224;&#249;&#236;(&#138;           > E0 F9 EC 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028A28EE6450, 16 bytes long.
 Data: <&#184;&#249;&#236;(&#138;           > B8 F9 EC 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028A28EE6C70, 16 bytes long.
 Data: < &#249;&#236;(&#138;           > 90 F9 EC 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028A28EE6400, 16 bytes long.
 Data: <h&#249;&#236;(&#138;           > 68 F9 EC 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028A28EDFCD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000028A28EE6AE0, 16 bytes long.
 Data: <@&#249;&#236;(&#138;           > 40 F9 EC 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028A28ECF940, 320 bytes long.
 Data: <&#224;j&#238;(&#138;   &#208;&#252;&#237;(&#138;   > E0 6A EE 28 8A 02 00 00 D0 FC ED 28 8A 02 00 00 
{279} normal block at 0x0000028A28EE69F0, 16 bytes long.
 Data: <Pq&#238;(&#138;           > 50 71 EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028A28EE6900, 16 bytes long.
 Data: <(q&#238;(&#138;           > 28 71 EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028A28EDFE50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000028A28EE6630, 16 bytes long.
 Data: < q&#238;(&#138;           > 00 71 EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028A28EDF9D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000028A28EE6EA0, 16 bytes long.
 Data: <Hp&#238;(&#138;           > 48 70 EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028A28EE69A0, 16 bytes long.
 Data: < p&#238;(&#138;           > 20 70 EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028A28EE6310, 16 bytes long.
 Data: <&#248;o&#238;(&#138;           > F8 6F EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028A28EE64F0, 16 bytes long.
 Data: <&#208;o&#238;(&#138;           > D0 6F EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028A28EE6090, 16 bytes long.
 Data: <&#168;o&#238;(&#138;           > A8 6F EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028A28EE6040, 16 bytes long.
 Data: < o&#238;(&#138;           > 80 6F EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028A28EE60E0, 16 bytes long.
 Data: <@Z&#238;(&#138;           > 40 5A EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028A28EE5A40, 40 bytes long.
 Data: <&#224;`&#238;(&#138;   &#240; &#188;*&#138;   > E0 60 EE 28 8A 02 00 00 F0 8F BC 2A 8A 02 00 00 
{265} normal block at 0x0000028A28EE68B0, 16 bytes long.
 Data: <`o&#238;(&#138;           > 60 6F EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028A28EE6E50, 16 bytes long.
 Data: <8o&#238;(&#138;           > 38 6F EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028A28EE0510, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000028A28EE67C0, 16 bytes long.
 Data: < o&#238;(&#138;           > 10 6F EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028A28EE6F10, 992 bytes long.
 Data: <&#192;g&#238;(&#138;     &#238;(&#138;   > C0 67 EE 28 8A 02 00 00 10 05 EE 28 8A 02 00 00 
{97} normal block at 0x0000028A28EDFD90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000028A28EDE790, 16 bytes long.
 Data: <&#240;X&#238;(&#138;           > F0 58 EE 28 8A 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000028A28EE58F0, 40 bytes long.
 Data: < &#231;&#237;(&#138;    &#253;&#237;(&#138;   > 90 E7 ED 28 8A 02 00 00 90 FD ED 28 8A 02 00 00 
{74} normal block at 0x0000028A28EDDCA0, 16 bytes long.
 Data: < &#234;&#154; &#246;           > 80 EA 9A 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000028A28EDDE80, 16 bytes long.
 Data: <@&#233;&#154; &#246;           > 40 E9 9A 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000028A28EDDA70, 16 bytes long.
 Data: <&#248;W&#151; &#246;           > F8 57 97 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028A28EDE6A0, 16 bytes long.
 Data: <&#216;W&#151; &#246;           > D8 57 97 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028A28EDDF70, 16 bytes long.
 Data: <P &#151; &#246;           > 50 04 97 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028A28EDE3D0, 16 bytes long.
 Data: <0 &#151; &#246;           > 30 04 97 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028A28EDE240, 16 bytes long.
 Data: <&#224; &#151; &#246;           > E0 02 97 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028A28EDDDE0, 16 bytes long.
 Data: <  &#151; &#246;           > 10 04 97 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028A28EDDBB0, 16 bytes long.
 Data: <p &#151; &#246;           > 70 04 97 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028A28EDD980, 16 bytes long.
 Data: < &#192;&#149; &#246;           > 18 C0 95 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra