Task 38698974

Name test_670-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND6236_0
Workunit 31639431
Created 3 Nov 2026, 9:02:28 UTC
Sent 3 Nov 2026, 9:02:28 UTC
Report deadline 8 Nov 2026, 9:02:28 UTC
Received 4 Nov 2026, 22:05:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643126
Run time 1 hours 44 min 14 sec
CPU time 1 hours 44 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,199.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 632.57 MB
Peak swap size 2.18 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:30:27 (6820): wrapper (7.9.26016): starting
20:30:27 (6820): 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
20:30:41 (6820): Library/usr/bin/tar.exe exited; CPU time 0.171875
20:30:41 (6820): 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
22:58:00 (6820): C:/Windows/system32/cmd.exe exited; CPU time 6254.640625
22:58:00 (6820): 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: 93811789 bytes.
Dumping objects ->
{3835189} normal block at 0x000001AC4A7BB390, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000001AC4A7BBFD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835167} normal block at 0x000001AC4A7BB6A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835156} normal block at 0x000001AC4A7BB860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000001AC48BFCD70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835114} normal block at 0x000001AC4A803640, 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) : {3835101} normal block at 0x000001AC48BF8090, 8 bytes long.
 Data: <  UJ&#172;   > 00 00 55 4A AC 01 00 00 
{3833949} normal block at 0x000001AC48BF8950, 8 bytes long.
 Data: <`&#231;qJ&#172;   > 60 E7 71 4A AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001AC48C03040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AC48BEBB80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001AC48C04620, 16 bytes long.
 Data: <xR&#192;H&#172;           > 78 52 C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AC48C04440, 16 bytes long.
 Data: <PR&#192;H&#172;           > 50 52 C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AC48BFECE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001AC48C047B0, 16 bytes long.
 Data: <(R&#192;H&#172;           > 28 52 C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AC48C043F0, 16 bytes long.
 Data: < R&#192;H&#172;           > 00 52 C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AC48C04760, 16 bytes long.
 Data: <&#216;Q&#192;H&#172;           > D8 51 C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AC48C042B0, 16 bytes long.
 Data: <&#176;Q&#192;H&#172;           > B0 51 C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AC48BFCF30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001AC48C043A0, 16 bytes long.
 Data: < [&#190;H&#172;           > 08 5B BE 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AC48BFE560, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001AC48C04260, 16 bytes long.
 Data: <&#224;Z&#190;H&#172;           > E0 5A BE 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AC48C04170, 16 bytes long.
 Data: <&#184;Z&#190;H&#172;           > B8 5A BE 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AC48C04120, 16 bytes long.
 Data: < Z&#190;H&#172;           > 90 5A BE 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AC48C045D0, 16 bytes long.
 Data: <hZ&#190;H&#172;           > 68 5A BE 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AC48C040D0, 16 bytes long.
 Data: <@Z&#190;H&#172;           > 40 5A BE 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AC48C04E90, 16 bytes long.
 Data: < Z&#190;H&#172;           > 18 5A BE 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AC48BFEDA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001AC48C04580, 16 bytes long.
 Data: <&#240;Y&#190;H&#172;           > F0 59 BE 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AC48BE59F0, 320 bytes long.
 Data: < E&#192;H&#172;   &#160;&#237;&#191;H&#172;   > 80 45 C0 48 AC 01 00 00 A0 ED BF 48 AC 01 00 00 
{270} normal block at 0x000001AC48C049E0, 16 bytes long.
 Data: < Q&#192;H&#172;           > 90 51 C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AC48C04CB0, 16 bytes long.
 Data: <hQ&#192;H&#172;           > 68 51 C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AC48BFE0E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001AC48C04E40, 16 bytes long.
 Data: <@Q&#192;H&#172;           > 40 51 C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AC48BFE200, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001AC48C04210, 16 bytes long.
 Data: < P&#192;H&#172;           > 88 50 C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AC48C04DF0, 16 bytes long.
 Data: <`P&#192;H&#172;           > 60 50 C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AC48C04A30, 16 bytes long.
 Data: <8P&#192;H&#172;           > 38 50 C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AC48C04080, 16 bytes long.
 Data: < P&#192;H&#172;           > 10 50 C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AC48C04990, 16 bytes long.
 Data: <&#232;O&#192;H&#172;           > E8 4F C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AC48C04DA0, 16 bytes long.
 Data: <&#192;O&#192;H&#172;           > C0 4F C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AC48C04C60, 16 bytes long.
 Data: <&#176;&#210;&#191;H&#172;           > B0 D2 BF 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AC48BFD2B0, 40 bytes long.
 Data: <`L&#192;H&#172;   @6 J&#172;   > 60 4C C0 48 AC 01 00 00 40 36 80 4A AC 01 00 00 
{256} normal block at 0x000001AC48C04350, 16 bytes long.
 Data: <&#160;O&#192;H&#172;           > A0 4F C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AC48C04710, 16 bytes long.
 Data: <xO&#192;H&#172;           > 78 4F C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AC48BFE7A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001AC48C04D50, 16 bytes long.
 Data: <PO&#192;H&#172;           > 50 4F C0 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AC48C04F50, 992 bytes long.
 Data: <PM&#192;H&#172;   &#160;&#231;&#191;H&#172;   > 50 4D C0 48 AC 01 00 00 A0 E7 BF 48 AC 01 00 00 
{88} normal block at 0x000001AC48BFE9E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001AC48BF8C70, 16 bytes long.
 Data: <P&#206;&#191;H&#172;           > 50 CE BF 48 AC 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001AC48BFCE50, 40 bytes long.
 Data: <p&#140;&#191;H&#172;   &#224;&#233;&#191;H&#172;   > 70 8C BF 48 AC 01 00 00 E0 E9 BF 48 AC 01 00 00 
{65} normal block at 0x000001AC48BF8360, 16 bytes long.
 Data: < &#234;.&#139;&#247;           > 80 EA 2E 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AC48BF8D60, 16 bytes long.
 Data: <@&#233;.&#139;&#247;           > 40 E9 2E 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AC48BF7FF0, 16 bytes long.
 Data: <&#248;W+&#139;&#247;           > F8 57 2B 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AC48BF8D10, 16 bytes long.
 Data: <&#216;W+&#139;&#247;           > D8 57 2B 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AC48BF87C0, 16 bytes long.
 Data: <P +&#139;&#247;           > 50 04 2B 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AC48BF8AE0, 16 bytes long.
 Data: <0 +&#139;&#247;           > 30 04 2B 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AC48BF8900, 16 bytes long.
 Data: <&#224; +&#139;&#247;           > E0 02 2B 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AC48BF8310, 16 bytes long.
 Data: <  +&#139;&#247;           > 10 04 2B 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AC48BF7F50, 16 bytes long.
 Data: <p +&#139;&#247;           > 70 04 2B 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AC48BF7F00, 16 bytes long.
 Data: < &#192;)&#139;&#247;           > 18 C0 29 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra