Task 38682190

Name test_784-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND7987_0
Workunit 31623820
Created 27 Oct 2026, 6:54:01 UTC
Sent 27 Oct 2026, 6:54:09 UTC
Report deadline 1 Nov 2026, 6:54:09 UTC
Received 27 Oct 2026, 7:14:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650591
Run time 19 min 1 sec
CPU time 17 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 32,075.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 744.99 MB
Peak swap size 12.96 GB
Peak disk usage 4.07 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:55:16 (4652): wrapper (7.9.26016): starting
07:55:16 (4652): 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
07:55:17 (4652): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:55:17 (4652): 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 'G:\BOINC\DATA\slots\16\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 'G:\BOINC\DATA\slots\16\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
08:13:26 (4652): C:/Windows/system32/cmd.exe exited; CPU time 1062.203125
08:13:26 (4652): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 16732823 bytes.
Dumping objects ->
{3835187} normal block at 0x000001CF5C1067D0, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835176} normal block at 0x000001CF5DF62460, 32 bytes long.
 Data: <HOME=G:\BOINC\DA> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835165} normal block at 0x000001CF5DF61F20, 32 bytes long.
 Data: <TMP=G:\BOINC\DAT> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 54 
{3835154} normal block at 0x000001CF5DF612C0, 32 bytes long.
 Data: <TEMP=G:\BOINC\DA> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835143} normal block at 0x000001CF5DF61C80, 32 bytes long.
 Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C 
{3835112} normal block at 0x000001CF5C1065A0, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
..\api\boinc_api.cpp(309) : {3835099} normal block at 0x000001CF5C0FF830, 8 bytes long.
 Data: <   \&#207;   > 00 00 0A 5C CF 01 00 00 
{3833951} normal block at 0x000001CF5C0FFB00, 8 bytes long.
 Data: < <&#247;]&#207;   > 10 3C F7 5D CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001CF5C101A90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CF5C0EF870, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001CF5C104DA0, 16 bytes long.
 Data: <&#232;c \&#207;           > E8 63 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CF5C1052A0, 16 bytes long.
 Data: <&#192;c \&#207;           > C0 63 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CF5C0FD7D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001CF5C105A20, 16 bytes long.
 Data: < c \&#207;           > 98 63 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CF5C1057F0, 16 bytes long.
 Data: <pc \&#207;           > 70 63 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CF5C104DF0, 16 bytes long.
 Data: <Hc \&#207;           > 48 63 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CF5C105700, 16 bytes long.
 Data: < c \&#207;           > 20 63 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CF5C106840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001CF5C104D50, 16 bytes long.
 Data: <&#248;  \&#207;           > F8 01 0F 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CF5C0FDFB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001CF5C105C50, 16 bytes long.
 Data: <&#208;  \&#207;           > D0 01 0F 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CF5C105200, 16 bytes long.
 Data: <&#168;  \&#207;           > A8 01 0F 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CF5C104E40, 16 bytes long.
 Data: <   \&#207;           > 80 01 0F 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CF5C1056B0, 16 bytes long.
 Data: <X  \&#207;           > 58 01 0F 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CF5C1059D0, 16 bytes long.
 Data: <0  \&#207;           > 30 01 0F 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CF5C105BB0, 16 bytes long.
 Data: <   \&#207;           > 08 01 0F 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CF5C0FD710, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001CF5C105480, 16 bytes long.
 Data: <&#224;  \&#207;           > E0 00 0F 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CF5C0F00E0, 320 bytes long.
 Data: < T \&#207;    &#215; \&#207;   > 80 54 10 5C CF 01 00 00 10 D7 0F 5C CF 01 00 00 
{271} normal block at 0x000001CF5C105890, 16 bytes long.
 Data: < c \&#207;           > 00 63 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CF5C105660, 16 bytes long.
 Data: <&#216;b \&#207;           > D8 62 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CF5C0FDB30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001CF5C105250, 16 bytes long.
 Data: <&#176;b \&#207;           > B0 62 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CF5C0FE130, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001CF5C1053E0, 16 bytes long.
 Data: <&#248;a \&#207;           > F8 61 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CF5C105930, 16 bytes long.
 Data: <&#208;a \&#207;           > D0 61 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CF5C105520, 16 bytes long.
 Data: <&#168;a \&#207;           > A8 61 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CF5C105750, 16 bytes long.
 Data: < a \&#207;           > 80 61 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CF5C105610, 16 bytes long.
 Data: <Xa \&#207;           > 58 61 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CF5C105AC0, 16 bytes long.
 Data: <0a \&#207;           > 30 61 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CF5C105390, 16 bytes long.
 Data: <&#176;&#197; \&#207;           > B0 C5 0E 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CF5C0EC5B0, 40 bytes long.
 Data: < S \&#207;   &#160;e \&#207;   > 90 53 10 5C CF 01 00 00 A0 65 10 5C CF 01 00 00 
{257} normal block at 0x000001CF5C104F30, 16 bytes long.
 Data: < a \&#207;           > 10 61 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CF5C104D00, 16 bytes long.
 Data: <&#232;` \&#207;           > E8 60 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CF5C0FD770, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001CF5C105B60, 16 bytes long.
 Data: <&#192;` \&#207;           > C0 60 10 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001CF5C1060C0, 992 bytes long.
 Data: <`[ \&#207;   p&#215; \&#207;   > 60 5B 10 5C CF 01 00 00 70 D7 0F 5C CF 01 00 00 
{89} normal block at 0x000001CF5C0FE370, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001CF5C0FF380, 16 bytes long.
 Data: < &#215; \&#207;           > 20 D7 0E 5C CF 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001CF5C0ED720, 40 bytes long.
 Data: < &#243; \&#207;   p&#227; \&#207;   > 80 F3 0F 5C CF 01 00 00 70 E3 0F 5C CF 01 00 00 
{66} normal block at 0x000001CF5C0FF510, 16 bytes long.
 Data: < &#234;O &#246;           > 80 EA 4F 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CF5C0FF9C0, 16 bytes long.
 Data: <@&#233;O &#246;           > 40 E9 4F 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CF5C0FFC90, 16 bytes long.
 Data: <&#248;WL &#246;           > F8 57 4C 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CF5C0FF920, 16 bytes long.
 Data: <&#216;WL &#246;           > D8 57 4C 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CF5C0FF970, 16 bytes long.
 Data: <P L &#246;           > 50 04 4C 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CF5C0FF6A0, 16 bytes long.
 Data: <0 L &#246;           > 30 04 4C 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CF5C0FF4C0, 16 bytes long.
 Data: <&#224; L &#246;           > E0 02 4C 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CF5C0FF650, 16 bytes long.
 Data: <  L &#246;           > 10 04 4C 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CF5C0FF790, 16 bytes long.
 Data: <p L &#246;           > 70 04 4C 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001CF5C0FF600, 16 bytes long.
 Data: < &#192;J &#246;           > 18 C0 4A 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra