Task 38600143

Name MCL1_A35_A29_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND9081_1
Workunit 31554893
Created 9 Apr 2026, 0:31:26 UTC
Sent 9 Apr 2026, 0:31:38 UTC
Report deadline 14 Apr 2026, 0:31:38 UTC
Received 9 Apr 2026, 14:06:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616003
Run time 3 hours 1 min 49 sec
CPU time 3 hours 1 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,822.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.63 MB
Peak swap size 5.06 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:42:17 (24544): wrapper (7.9.26016): starting
12:42:17 (24544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A29_0.pdb
QB_A35_A29_0.xml
QB_A35_A29.inpcrd
QB_A35_A29_input.yaml
QB_A35_A29.pdb
QB_A35_A29.prmtop
QB_A35_A29_sys.xml
run.bat
run.sh
12:42:19 (24544): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:42:19 (24544): 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 'E:\Boinc\Data\slots\11\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 'E:\Boinc\Data\slots\11\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
16:05:36 (24544): C:/Windows/system32/cmd.exe exited; CPU time 10909.156250
16:05:36 (24544): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 215262139 bytes.
Dumping objects ->
{3835549} normal block at 0x0000022BBD754F90, 48 bytes long.
 Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835538} normal block at 0x0000022BBF477B30, 32 bytes long.
 Data: <HOME=E:\Boinc\Da> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835527} normal block at 0x0000022BBF477C50, 32 bytes long.
 Data: <TMP=E:\Boinc\Dat> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835516} normal block at 0x0000022BBF477BF0, 32 bytes long.
 Data: <TEMP=E:\Boinc\Da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835505} normal block at 0x0000022BBF477770, 32 bytes long.
 Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C 
{3835474} normal block at 0x0000022BBD754DD0, 48 bytes long.
 Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835463} normal block at 0x0000022BBD741380, 255 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) : {3835460} normal block at 0x0000022BBD74DEC0, 8 bytes long.
 Data: <  &#187;&#189;+   > 00 00 BB BD 2B 02 00 00 
{3834710} normal block at 0x0000022BBD7414C0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000022BBD74DA10, 8 bytes long.
 Data: <0IH&#191;+   > 30 49 48 BF 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022BBD741880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022BBD741EE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000022BBD755B60, 16 bytes long.
 Data: <Xou&#189;+           > 58 6F 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022BBD756470, 16 bytes long.
 Data: <0ou&#189;+           > 30 6F 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022BBD74FC60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000022BBD756420, 16 bytes long.
 Data: < ou&#189;+           > 08 6F 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022BBD755B10, 16 bytes long.
 Data: <&#224;nu&#189;+           > E0 6E 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022BBD756330, 16 bytes long.
 Data: <&#184;nu&#189;+           > B8 6E 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022BBD755DE0, 16 bytes long.
 Data: < nu&#189;+           > 90 6E 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022BBD754F20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000022BBD7560B0, 16 bytes long.
 Data: <&#232;&#245;s&#189;+           > E8 F5 73 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022BBD74FCC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000022BBD755AC0, 16 bytes long.
 Data: <&#192;&#245;s&#189;+           > C0 F5 73 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022BBD756920, 16 bytes long.
 Data: < &#245;s&#189;+           > 98 F5 73 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022BBD755CF0, 16 bytes long.
 Data: <p&#245;s&#189;+           > 70 F5 73 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022BBD755ED0, 16 bytes long.
 Data: <H&#245;s&#189;+           > 48 F5 73 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022BBD755C00, 16 bytes long.
 Data: < &#245;s&#189;+           > 20 F5 73 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022BBD7562E0, 16 bytes long.
 Data: <&#248;&#244;s&#189;+           > F8 F4 73 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022BBD74FA20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000022BBD756790, 16 bytes long.
 Data: <&#208;&#244;s&#189;+           > D0 F4 73 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022BBD73F4D0, 320 bytes long.
 Data: < gu&#189;+    &#250;t&#189;+   > 90 67 75 BD 2B 02 00 00 20 FA 74 BD 2B 02 00 00 
{277} normal block at 0x0000022BBD7563D0, 16 bytes long.
 Data: <pnu&#189;+           > 70 6E 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022BBD7566A0, 16 bytes long.
 Data: <Hnu&#189;+           > 48 6E 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022BBD7505C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000022BBD755E80, 16 bytes long.
 Data: < nu&#189;+           > 20 6E 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022BBD750020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000022BBD755D40, 16 bytes long.
 Data: <hmu&#189;+           > 68 6D 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022BBD756240, 16 bytes long.
 Data: <@mu&#189;+           > 40 6D 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022BBD756290, 16 bytes long.
 Data: < mu&#189;+           > 18 6D 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022BBD7561F0, 16 bytes long.
 Data: <&#240;lu&#189;+           > F0 6C 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022BBD7568D0, 16 bytes long.
 Data: <&#200;lu&#189;+           > C8 6C 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022BBD755E30, 16 bytes long.
 Data: <&#160;lu&#189;+           > A0 6C 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022BBD756A10, 16 bytes long.
 Data: <&#224;Pu&#189;+           > E0 50 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022BBD7550E0, 40 bytes long.
 Data: < ju&#189;+   &#208;Mu&#189;+   > 10 6A 75 BD 2B 02 00 00 D0 4D 75 BD 2B 02 00 00 
{263} normal block at 0x0000022BBD755D90, 16 bytes long.
 Data: < lu&#189;+           > 80 6C 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022BBD756880, 16 bytes long.
 Data: <Xlu&#189;+           > 58 6C 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022BBD74FAE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000022BBD755CA0, 16 bytes long.
 Data: <0lu&#189;+           > 30 6C 75 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022BBD756C30, 992 bytes long.
 Data: <&#160;\u&#189;+   &#224;&#250;t&#189;+   > A0 5C 75 BD 2B 02 00 00 E0 FA 74 BD 2B 02 00 00 
{95} normal block at 0x0000022BBD74F900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000022BBD74E230, 16 bytes long.
 Data: <&#240;&#213;s&#189;+           > F0 D5 73 BD 2B 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000022BBD73D5F0, 40 bytes long.
 Data: <0&#226;t&#189;+    &#249;t&#189;+   > 30 E2 74 BD 2B 02 00 00 00 F9 74 BD 2B 02 00 00 
{72} normal block at 0x0000022BBD74E140, 16 bytes long.
 Data: < &#234;&#139;<&#246;           > 80 EA 8B 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022BBD74DB50, 16 bytes long.
 Data: <@&#233;&#139;<&#246;           > 40 E9 8B 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022BBD74E190, 16 bytes long.
 Data: <&#248;W <&#246;           > F8 57 88 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022BBD74D650, 16 bytes long.
 Data: <&#216;W <&#246;           > D8 57 88 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022BBD74E500, 16 bytes long.
 Data: <P  <&#246;           > 50 04 88 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022BBD74E370, 16 bytes long.
 Data: <0  <&#246;           > 30 04 88 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022BBD74DF60, 16 bytes long.
 Data: <&#224;  <&#246;           > E0 02 88 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022BBD74DA60, 16 bytes long.
 Data: <   <&#246;           > 10 04 88 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022BBD74DF10, 16 bytes long.
 Data: <p  <&#246;           > 70 04 88 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022BBD74D6A0, 16 bytes long.
 Data: < &#192;&#134;<&#246;           > 18 C0 86 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra