Task 38698629

Name test_660-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND9848_0
Workunit 31639138
Created 2 Nov 2026, 20:34:05 UTC
Sent 2 Nov 2026, 20:34:08 UTC
Report deadline 7 Nov 2026, 20:34:08 UTC
Received 2 Nov 2026, 21:57:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615377
Run time 22 min 43 sec
CPU time 21 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 42,166.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.68 MB
Peak swap size 13.01 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:29:16 (36360): wrapper (7.9.26016): starting
21:29:16 (36360): 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
21:29:17 (36360): Library/usr/bin/tar.exe exited; CPU time 0.031250
21:29:17 (36360): 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\17\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\17\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
21:51:06 (36360): C:/Windows/system32/cmd.exe exited; CPU time 1274.828125
21:51:06 (36360): 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: 31564387 bytes.
Dumping objects ->
{3835477} normal block at 0x00000217DD5B4F80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x00000217DD5B4CE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835455} normal block at 0x00000217DD5B4D50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835444} normal block at 0x00000217DD5B4F10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835433} normal block at 0x00000217DD5B4C70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835402} normal block at 0x00000217DF348EB0, 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) : {3835389} normal block at 0x00000217DD5AD770, 8 bytes long.
 Data: <  X&#221;    > 00 00 58 DD 17 02 00 00 
{3833955} normal block at 0x00000217DD5AE2B0, 8 bytes long.
 Data: <&#224;F:&#223;    > E0 46 3A DF 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000217DD5B1730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000217DD5A7080, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000217DD5B5EC0, 16 bytes long.
 Data: < m[&#221;            > 18 6D 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000217DD5B5A10, 16 bytes long.
 Data: <&#240;l[&#221;            > F0 6C 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000217DD5AF9C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000217DD5B60F0, 16 bytes long.
 Data: <&#200;l[&#221;            > C8 6C 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000217DD5B64B0, 16 bytes long.
 Data: <&#160;l[&#221;            > A0 6C 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000217DD5B5E70, 16 bytes long.
 Data: <xl[&#221;            > 78 6C 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000217DD5B5DD0, 16 bytes long.
 Data: <Pl[&#221;            > 50 6C 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000217DD5B51B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000217DD5B6640, 16 bytes long.
 Data: <(&#241;Z&#221;            > 28 F1 5A DD 17 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000217DD5AFBA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000217DD5B5B00, 16 bytes long.
 Data: < &#241;Z&#221;            > 00 F1 5A DD 17 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000217DD5B59C0, 16 bytes long.
 Data: <&#216;&#240;Z&#221;            > D8 F0 5A DD 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000217DD5B6000, 16 bytes long.
 Data: <&#176;&#240;Z&#221;            > B0 F0 5A DD 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000217DD5B5970, 16 bytes long.
 Data: < &#240;Z&#221;            > 88 F0 5A DD 17 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000217DD5B5920, 16 bytes long.
 Data: <`&#240;Z&#221;            > 60 F0 5A DD 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000217DD5B5CE0, 16 bytes long.
 Data: <8&#240;Z&#221;            > 38 F0 5A DD 17 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000217DD5AFF00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000217DD5B6280, 16 bytes long.
 Data: < &#240;Z&#221;            > 10 F0 5A DD 17 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000217DD5AF010, 320 bytes long.
 Data: < b[&#221;     &#255;Z&#221;    > 80 62 5B DD 17 02 00 00 00 FF 5A DD 17 02 00 00 
{273} normal block at 0x00000217DD5B6230, 16 bytes long.
 Data: <0l[&#221;            > 30 6C 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000217DD5B58D0, 16 bytes long.
 Data: < l[&#221;            > 08 6C 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000217DD5AFAE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000217DD5B65F0, 16 bytes long.
 Data: <&#224;k[&#221;            > E0 6B 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000217DD5AF540, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000217DD5B5880, 16 bytes long.
 Data: <(k[&#221;            > 28 6B 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000217DD5B5A60, 16 bytes long.
 Data: < k[&#221;            > 00 6B 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000217DD5B5F10, 16 bytes long.
 Data: <&#216;j[&#221;            > D8 6A 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000217DD5B5BA0, 16 bytes long.
 Data: <&#176;j[&#221;            > B0 6A 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000217DD5B6690, 16 bytes long.
 Data: < j[&#221;            > 88 6A 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000217DD5B6320, 16 bytes long.
 Data: <`j[&#221;            > 60 6A 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000217DD5B6500, 16 bytes long.
 Data: <&#240;O[&#221;            > F0 4F 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000217DD5B4FF0, 40 bytes long.
 Data: < e[&#221;    &#176;&#142;4&#223;    > 00 65 5B DD 17 02 00 00 B0 8E 34 DF 17 02 00 00 
{259} normal block at 0x00000217DD5B6050, 16 bytes long.
 Data: <@j[&#221;            > 40 6A 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000217DD5B6460, 16 bytes long.
 Data: < j[&#221;            > 18 6A 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000217DD5AFD20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000217DD5B67D0, 16 bytes long.
 Data: <&#240;i[&#221;            > F0 69 5B DD 17 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000217DD5B69F0, 992 bytes long.
 Data: <&#208;g[&#221;     &#253;Z&#221;    > D0 67 5B DD 17 02 00 00 20 FD 5A DD 17 02 00 00 
{91} normal block at 0x00000217DD5AF480, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000217DD5AE210, 16 bytes long.
 Data: <&#192;&#231;Y&#221;            > C0 E7 59 DD 17 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000217DD59E7C0, 40 bytes long.
 Data: < &#226;Z&#221;     &#244;Z&#221;    > 10 E2 5A DD 17 02 00 00 80 F4 5A DD 17 02 00 00 
{68} normal block at 0x00000217DD5AE440, 16 bytes long.
 Data: < &#234;~&#168;&#247;           > 80 EA 7E A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000217DD5AE0D0, 16 bytes long.
 Data: <@&#233;~&#168;&#247;           > 40 E9 7E A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000217DD5AE530, 16 bytes long.
 Data: <&#248;W{&#168;&#247;           > F8 57 7B A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000217DD5ADEA0, 16 bytes long.
 Data: <&#216;W{&#168;&#247;           > D8 57 7B A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000217DD5ADB80, 16 bytes long.
 Data: <P {&#168;&#247;           > 50 04 7B A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000217DD5ADFE0, 16 bytes long.
 Data: <0 {&#168;&#247;           > 30 04 7B A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000217DD5ADCC0, 16 bytes long.
 Data: <&#224; {&#168;&#247;           > E0 02 7B A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000217DD5ADE50, 16 bytes long.
 Data: <  {&#168;&#247;           > 10 04 7B A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000217DD5AE3F0, 16 bytes long.
 Data: <p {&#168;&#247;           > 70 04 7B A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000217DD5AE080, 16 bytes long.
 Data: < &#192;y&#168;&#247;           > 18 C0 79 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra