Task 38600910

Name PTP1B_A19_A07_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND0589_0
Workunit 31555560
Created 9 Apr 2026, 8:25:45 UTC
Sent 9 Apr 2026, 8:25:49 UTC
Report deadline 14 Apr 2026, 8:25:49 UTC
Received 9 Apr 2026, 15:12:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556595
Run time 2 hours 19 min 6 sec
CPU time 2 hours 19 min 6 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 596.08 MB
Peak swap size 12.75 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:57:28 (31044): wrapper (7.9.26016): starting
07:57:28 (31044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A07_0.pdb
QB_A19_A07_0.xml
QB_A19_A07.inpcrd
QB_A19_A07_input.yaml
QB_A19_A07.pdb
QB_A19_A07.prmtop
QB_A19_A07_sys.xml
run.bat
run.sh
07:57:29 (31044): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:57:29 (31044): 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
10:12:18 (31044): C:/Windows/system32/cmd.exe exited; CPU time 8346.250000
10:12:18 (31044): 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: 163766505 bytes.
Dumping objects ->
{3835538} normal block at 0x000001DDD1565820, 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 0x000001DDD15655F0, 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 0x000001DDD1565510, 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 0x000001DDD1565660, 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 0x000001DDD15654A0, 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 0x000001DDD31EA9D0, 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 0x000001DDD31FFC20, 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 0x000001DDD155D9F0, 8 bytes long.
 Data: <  &#171;&#209;&#221;   > 00 00 AB D1 DD 01 00 00 
{3834671} normal block at 0x000001DDD31FF6A0, 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 0x000001DDD155D860, 8 bytes long.
 Data: <0&#226;c&#209;&#221;   > 30 E2 63 D1 DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001DDD1551280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DDD15527C0, 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 0x000001DDD1566970, 16 bytes long.
 Data: <xpV&#209;&#221;           > 78 70 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DDD1565DE0, 16 bytes long.
 Data: <PpV&#209;&#221;           > 50 70 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DDD15619F0, 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 0x000001DDD1565F70, 16 bytes long.
 Data: <(pV&#209;&#221;           > 28 70 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DDD15669C0, 16 bytes long.
 Data: < pV&#209;&#221;           > 00 70 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DDD1566A10, 16 bytes long.
 Data: <&#216;oV&#209;&#221;           > D8 6F 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DDD15660B0, 16 bytes long.
 Data: <&#176;oV&#209;&#221;           > B0 6F 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DDD1565970, 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 0x000001DDD15663D0, 16 bytes long.
 Data: <X&#252;T&#209;&#221;           > 58 FC 54 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DDD1560FD0, 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 0x000001DDD1566830, 16 bytes long.
 Data: <0&#252;T&#209;&#221;           > 30 FC 54 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DDD15667E0, 16 bytes long.
 Data: < &#252;T&#209;&#221;           > 08 FC 54 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DDD1566380, 16 bytes long.
 Data: <&#224;&#251;T&#209;&#221;           > E0 FB 54 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DDD1565D90, 16 bytes long.
 Data: <&#184;&#251;T&#209;&#221;           > B8 FB 54 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DDD1566240, 16 bytes long.
 Data: < &#251;T&#209;&#221;           > 90 FB 54 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DDD1565F20, 16 bytes long.
 Data: <h&#251;T&#209;&#221;           > 68 FB 54 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DDD1561990, 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 0x000001DDD15661F0, 16 bytes long.
 Data: <@&#251;T&#209;&#221;           > 40 FB 54 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DDD154FB40, 320 bytes long.
 Data: <&#240;aV&#209;&#221;     V&#209;&#221;   > F0 61 56 D1 DD 01 00 00 90 19 56 D1 DD 01 00 00 
{267} normal block at 0x000001DDD1565ED0, 16 bytes long.
 Data: < oV&#209;&#221;           > 90 6F 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DDD1565E80, 16 bytes long.
 Data: <hoV&#209;&#221;           > 68 6F 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DDD15615D0, 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 0x000001DDD1566330, 16 bytes long.
 Data: <@oV&#209;&#221;           > 40 6F 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DDD1561870, 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 0x000001DDD1566C90, 16 bytes long.
 Data: < nV&#209;&#221;           > 88 6E 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DDD1566BF0, 16 bytes long.
 Data: <`nV&#209;&#221;           > 60 6E 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DDD1565E30, 16 bytes long.
 Data: <8nV&#209;&#221;           > 38 6E 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DDD1566A60, 16 bytes long.
 Data: < nV&#209;&#221;           > 10 6E 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DDD1566510, 16 bytes long.
 Data: <&#232;mV&#209;&#221;           > E8 6D 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DDD15662E0, 16 bytes long.
 Data: <&#192;mV&#209;&#221;           > C0 6D 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DDD1566420, 16 bytes long.
 Data: <&#208;VV&#209;&#221;           > D0 56 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DDD15656D0, 40 bytes long.
 Data: < dV&#209;&#221;   &#208;&#169; &#211;&#221;   > 20 64 56 D1 DD 01 00 00 D0 A9 1E D3 DD 01 00 00 
{253} normal block at 0x000001DDD1566290, 16 bytes long.
 Data: <&#160;mV&#209;&#221;           > A0 6D 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001DDD1566560, 16 bytes long.
 Data: <xmV&#209;&#221;           > 78 6D 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001DDD1561930, 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 0x000001DDD15666F0, 16 bytes long.
 Data: <PmV&#209;&#221;           > 50 6D 56 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001DDD1566D50, 992 bytes long.
 Data: <&#240;fV&#209;&#221;   0 V&#209;&#221;   > F0 66 56 D1 DD 01 00 00 30 19 56 D1 DD 01 00 00 
{85} normal block at 0x000001DDD1561750, 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 0x000001DDD155DF90, 16 bytes long.
 Data: <&#160;&#193;T&#209;&#221;           > A0 C1 54 D1 DD 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001DDD154C1A0, 40 bytes long.
 Data: < &#223;U&#209;&#221;   P V&#209;&#221;   > 90 DF 55 D1 DD 01 00 00 50 17 56 D1 DD 01 00 00 
{62} normal block at 0x000001DDD155DA90, 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 0x000001DDD155DE00, 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 0x000001DDD155E300, 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 0x000001DDD155DD60, 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 0x000001DDD155DBD0, 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 0x000001DDD155D950, 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 0x000001DDD155E080, 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 0x000001DDD155E580, 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 0x000001DDD155DFE0, 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 0x000001DDD155DA40, 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>
]]>


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