Task 38602257

Name p38_A27_A14_r0_4-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND8558_0
Workunit 31556696
Created 9 Apr 2026, 23:28:34 UTC
Sent 9 Apr 2026, 23:28:38 UTC
Report deadline 14 Apr 2026, 23:28:38 UTC
Received 10 Apr 2026, 9:39:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556595
Run time 3 hours 10 min 55 sec
CPU time 3 hours 10 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,921.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.14 MB
Peak swap size 12.98 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:32:49 (38492): wrapper (7.9.26016): starting
01:32:49 (38492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A14_0.pdb
QB_A27_A14_0.xml
QB_A27_A14.inpcrd
QB_A27_A14_input.yaml
QB_A27_A14.pdb
QB_A27_A14.prmtop
QB_A27_A14_sys.xml
run.bat
run.sh
01:32:50 (38492): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:32:50 (38492): 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\1\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\1\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: Exiting with failure status due to previous errors
04:39:34 (38492): C:/Windows/system32/cmd.exe exited; CPU time 11455.578125
04:39:34 (38492): 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: 213155891 bytes.
Dumping objects ->
{3835538} normal block at 0x00000136DCCC6830, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x00000136DCCC66E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x00000136DCCC6DE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835505} normal block at 0x00000136DCCC67C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x00000136DCCC6D00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835463} normal block at 0x00000136DE9E5CA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x00000136DEA002F0, 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) : {3835449} normal block at 0x00000136DCCBEE20, 8 bytes long.
 Data: <   &#221;6   > 00 00 0C DD 36 01 00 00 
{3834671} normal block at 0x00000136DE9FFED0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x00000136DCCBF910, 8 bytes long.
 Data: <&#160;K&#164;&#222;6   > A0 4B A4 DE 36 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000136DCCB2290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000136DCCB3480, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x00000136DCCC76C0, 16 bytes long.
 Data: <&#216; &#204;&#220;6           > D8 81 CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000136DCCC7300, 16 bytes long.
 Data: <&#176; &#204;&#220;6           > B0 81 CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000136DCCC2660, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x00000136DCCC78A0, 16 bytes long.
 Data: <  &#204;&#220;6           > 88 81 CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000136DCCC7670, 16 bytes long.
 Data: <` &#204;&#220;6           > 60 81 CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000136DCCC7760, 16 bytes long.
 Data: <8 &#204;&#220;6           > 38 81 CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000136DCCC7620, 16 bytes long.
 Data: <  &#204;&#220;6           > 10 81 CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000136DCCC6D70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x00000136DCCC7850, 16 bytes long.
 Data: <  &#203;&#220;6           > 18 17 CB DC 36 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000136DCCC2120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x00000136DCCC75D0, 16 bytes long.
 Data: <&#240; &#203;&#220;6           > F0 16 CB DC 36 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000136DCCC7260, 16 bytes long.
 Data: <&#200; &#203;&#220;6           > C8 16 CB DC 36 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000136DCCC7AD0, 16 bytes long.
 Data: <&#160; &#203;&#220;6           > A0 16 CB DC 36 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000136DCCC7DF0, 16 bytes long.
 Data: <x &#203;&#220;6           > 78 16 CB DC 36 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000136DCCC72B0, 16 bytes long.
 Data: <P &#203;&#220;6           > 50 16 CB DC 36 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000136DCCC7350, 16 bytes long.
 Data: <( &#203;&#220;6           > 28 16 CB DC 36 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000136DCCC2E40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x00000136DCCC73A0, 16 bytes long.
 Data: <  &#203;&#220;6           > 00 16 CB DC 36 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000136DCCB1600, 320 bytes long.
 Data: <&#160;s&#204;&#220;6   @.&#204;&#220;6   > A0 73 CC DC 36 01 00 00 40 2E CC DC 36 01 00 00 
{267} normal block at 0x00000136DCCC7120, 16 bytes long.
 Data: <&#240; &#204;&#220;6           > F0 80 CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000136DCCC70D0, 16 bytes long.
 Data: <&#200; &#204;&#220;6           > C8 80 CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000136DCCC27E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x00000136DCCC7990, 16 bytes long.
 Data: <&#160; &#204;&#220;6           > A0 80 CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000136DCCC2D20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x00000136DCCC7D50, 16 bytes long.
 Data: <&#232; &#204;&#220;6           > E8 7F CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000136DCCC7BC0, 16 bytes long.
 Data: <&#192; &#204;&#220;6           > C0 7F CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000136DCCC7210, 16 bytes long.
 Data: <  &#204;&#220;6           > 98 7F CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000136DCCC7DA0, 16 bytes long.
 Data: <p &#204;&#220;6           > 70 7F CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000136DCCC7080, 16 bytes long.
 Data: <H &#204;&#220;6           > 48 7F CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000136DCCC7530, 16 bytes long.
 Data: <  &#204;&#220;6           > 20 7F CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000136DCCC7440, 16 bytes long.
 Data: <Pg&#204;&#220;6           > 50 67 CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000136DCCC6750, 40 bytes long.
 Data: <@t&#204;&#220;6   &#160;\&#158;&#222;6   > 40 74 CC DC 36 01 00 00 A0 5C 9E DE 36 01 00 00 
{253} normal block at 0x00000136DCCC7030, 16 bytes long.
 Data: <  &#204;&#220;6           > 00 7F CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000136DCCC7490, 16 bytes long.
 Data: <&#216;~&#204;&#220;6           > D8 7E CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000136DCCC2960, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000136DCCC7D00, 16 bytes long.
 Data: <&#176;~&#204;&#220;6           > B0 7E CC DC 36 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000136DCCC7EB0, 992 bytes long.
 Data: < }&#204;&#220;6   `)&#204;&#220;6   > 00 7D CC DC 36 01 00 00 60 29 CC DC 36 01 00 00 
{85} normal block at 0x00000136DCCC2C00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x00000136DCCBF5A0, 16 bytes long.
 Data: <&#208;&#211;&#202;&#220;6           > D0 D3 CA DC 36 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000136DCCAD3D0, 40 bytes long.
 Data: <&#160;&#245;&#203;&#220;6    ,&#204;&#220;6   > A0 F5 CB DC 36 01 00 00 00 2C CC DC 36 01 00 00 
{62} normal block at 0x00000136DCCBF280, 16 bytes long.
 Data: < &#234;&#132; &#246;           > 80 EA 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000136DCCBF550, 16 bytes long.
 Data: <@&#233;&#132; &#246;           > 40 E9 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000136DCCBF500, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000136DCCBF2D0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000136DCCBF460, 16 bytes long.
 Data: <P   &#246;           > 50 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000136DCCBEC40, 16 bytes long.
 Data: <0   &#246;           > 30 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000136DCCBF230, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000136DCCBF410, 16 bytes long.
 Data: <    &#246;           > 10 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000136DCCBF140, 16 bytes long.
 Data: <p   &#246;           > 70 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000136DCCBF0A0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 7F 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra